Datasets:
maomlab
/
Molecule3D

Dataset card Data Studio Files Community
1
index
int64
0
3.9M
SMILES
stringlengths
1
144
sdf
stringlengths
141
4.31k
cid
int64
0
75.3M
dipole x
float64
-26.56
36.9
dipole y
float64
-30.02
34.3
dipole z
float64
-38.84
24.5
homo
float64
-137.32
16.7
lumo
float64
-57.29
38.7
Y
float64
0.31
116
scf energy
float64
-369,036.7
-31.99
6,424
CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1
RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 4.6964 0.2978 -1.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3274 -1.0827 -1.3371 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1537 -1.8398 -2.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2665 -1.7382 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1251 -1.2450 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -1.9980 1.9558 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3280 -3.1243 2.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 -2.7414 3.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0007 -2.4687 5.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9796 -2.1113 6.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7385 -2.1177 5.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7915 -2.5607 3.8186 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -1.7552 6.2781 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2357 -1.6029 2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9033 -0.5579 1.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1894 -0.2190 1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8104 -0.9108 3.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0818 -1.9297 3.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8351 -2.2710 3.2938 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 6 14 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 10 2 0 11 13 1 0 12 8 1 0 12 11 1 0 14 19 2 0 15 16 2 0 15 14 1 0 16 17 1 0 17 18 2 0 19 18 1 0 M END
8,993
1.954597
0.762586
-2.350703
-5.431392
-0.500689
4.930703
-42,638.383767
6,425
O=C(Nc1ccc(C(=O)O)cc1)Oc1ccc(N(CCCl)CCCl)cc1
RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 0.4334 1.0233 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 1.0914 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -0.0622 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 -1.2884 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 -1.3426 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 -0.2012 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 -0.2022 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3572 0.7944 -0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3269 -1.4036 0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9955 0.1158 0.4229 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0914 -0.7134 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2245 -0.3148 0.4459 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7389 -1.9893 -0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 -2.9369 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7815 -3.6331 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7198 -4.6416 -1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6587 -4.9820 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6137 -4.2452 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6717 -3.2421 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5898 -6.0121 -0.8133 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6514 -6.7362 -2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4158 -5.9688 -3.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3795 -6.8886 -4.7253 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.5075 -6.3957 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7604 -5.5119 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8066 -5.9892 1.7076 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 10 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 7 9 1 0 8 7 2 0 11 10 1 0 11 12 2 0 13 11 1 0 14 13 1 0 14 19 1 0 15 14 2 0 16 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 17 1 0 20 24 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 25 1 0 25 26 1 0 M END
8,994
2.957553
-2.402504
0.896988
-5.812352
-1.43404
4.378312
-55,173.037885
6,426
CCN(CCC#N)c1ccccc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 3.1083 1.4141 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 0.1148 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4842 0.3048 0.9706 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 0.1844 2.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9054 -1.2448 2.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2023 -1.3541 4.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 -1.3999 5.1347 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8484 0.5990 0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6438 0.6785 2.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0042 0.9702 1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6288 1.1867 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8545 1.1112 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4922 0.8278 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 3 0 8 3 1 0 8 9 2 0 10 9 1 0 11 10 2 0 12 13 2 0 12 11 1 0 13 8 1 0 M END
8,995
0.445725
0.345072
-3.719848
-5.349758
-0.021769
5.327989
-14,614.781476
6,428
[O][S@@H](O)CO
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9866 -0.0497 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 -0.1249 1.2006 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8365 -0.3120 -0.1043 S 0 0 1 0 0 0 0 0 0 0 0 0 3.2927 0.1465 -1.4496 O 0 0 0 0 0 1 0 0 0 0 0 0 3.1097 0.9415 1.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 6 3 1 1 0 3 5 1 0 M RAD 1 4 2 M END
9,000
-1.173747
1.362999
0.68279
-6.843663
-0.348306
6.495358
-18,076.456174
6,429
COC(OC)OC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 7.0691 -0.6735 -1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0427 -1.5907 -0.9618 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0151 -1.6887 -1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5642 -2.1934 -3.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 -2.1439 -4.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0029 -2.4857 -1.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4105 -3.7928 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 6 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 7 1 0 M END
9,005
0.32078
0.385028
-1.14158
-7.232786
2.634062
9.866848
-10,451.429172
6,433
CCCCSP(SCCCC)SCCCC
RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 2.4541 1.7444 -4.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 2.2606 -3.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7849 2.0907 -5.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2023 2.6501 -4.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 1.6907 -3.6900 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0947 2.5567 -3.9978 P 0 0 0 0 0 0 0 0 0 0 0 0 10.3383 1.2211 -2.8814 S 0 0 0 0 0 0 0 0 0 0 0 0 9.6273 1.1341 -1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6154 0.4236 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1256 0.3532 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8753 -0.5083 1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8740 4.3362 -2.7737 S 0 0 0 0 0 0 0 0 0 0 0 0 10.3270 5.3174 -3.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1222 5.9806 -4.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3400 6.7953 -5.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6503 8.0313 -4.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 12 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 16 1 0 M END
9,011
-0.369675
1.453091
0.046613
-5.896707
-0.52518
5.371527
-54,681.891359
6,434
c1ccc(CSSCc2ccccc2)cc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.4503 -1.1057 5.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 -1.8406 5.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 -1.9552 3.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1555 -1.3437 2.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 -0.6022 2.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9843 -0.4859 4.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -1.4554 1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 -0.0115 1.2215 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 -0.2713 -0.6820 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9908 -1.3827 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7086 -1.5902 -1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -0.7052 -2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 -0.8885 -3.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0241 -1.9574 -4.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0173 -2.8405 -3.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 -2.6555 -2.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 10 1 0 9 8 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 15 1 0 14 13 2 0 15 16 2 0 16 11 1 0 M END
9,012
0.248371
-2.118036
0.394446
-6.253176
-0.90886
5.344316
-36,417.270014
6,435
CCOc1ccc(NC(N)=O)cc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 3.2584 -0.3957 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1038 0.7899 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8726 0.3813 -1.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7132 1.2913 -1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8948 2.6088 -1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7783 3.4640 -1.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4971 3.0088 -3.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3112 1.6834 -3.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4326 0.8363 -2.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4219 3.8009 -3.8008 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7206 5.1381 -3.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1999 5.8710 -2.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6715 5.6054 -4.5338 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 2 0 4 3 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 9 2 0 9 4 1 0 10 11 1 0 10 7 1 0 11 12 2 0 13 11 1 0 M END
9,013
1.803799
-1.427178
-0.991227
-5.25724
0.100682
5.357922
-16,603.079233
6,436
CN(C)c1ccc([N][N]c2ccc(F)cc2)cc1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 1.6529 1.8937 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 0.4887 0.1133 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -0.2037 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 -0.2044 0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3349 0.4429 2.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1423 -0.2476 3.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4066 -1.6184 2.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8277 -2.2648 1.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 -1.5845 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2089 -2.4116 3.6561 N 0 0 0 0 0 2 0 0 0 0 0 0 5.7238 -1.8099 4.6440 N 0 0 0 0 0 2 0 0 0 0 0 0 6.5290 -2.6250 5.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7724 -3.9956 5.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5820 -4.7027 6.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1448 -4.0337 7.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9234 -2.6812 7.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1107 -1.9813 6.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9301 -4.7247 8.0866 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 4 5 2 0 5 6 1 0 7 6 2 0 7 10 1 0 8 7 1 0 9 4 1 0 9 8 2 0 10 11 1 0 11 12 1 0 12 17 1 0 13 12 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 17 16 2 0 M RAD 2 10 2 11 2 M END
9,014
-3.272023
2.541901
-3.59545
-5.11574
-1.779625
3.336116
-21,931.459277
6,437
COc1ccc(O)cc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 2.7333 -1.1796 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.1244 0.4445 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0455 1.1862 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5463 2.4551 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 3.5996 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 3.4945 1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9837 2.2321 1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 1.0811 1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 4.5883 1.8836 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 8 2 0 4 3 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 8 7 1 0 M END
9,015
-0.358967
-0.250624
-0.188536
-5.344316
0.005442
5.349758
-11,482.791042
6,438
COc1ccc(OC)cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 2.0684 -1.1921 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -0.1570 0.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 -0.5135 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3601 0.5403 -1.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 0.2936 -3.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1074 -1.0251 -3.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7405 -2.0789 -2.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1877 -1.8322 -1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6418 -1.3816 -4.7901 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0324 -0.3467 -5.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 7 1 0 7 8 2 0 8 3 1 0 9 6 1 0 10 9 1 0 M END
9,016
-0.002037
-0.000049
-0.001006
-5.276288
0.065307
5.341595
-12,552.378496
6,439
CC(=O)OCC[C@@H](C)CCC=C(C)C
RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 1.7260 1.7622 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4568 0.7956 -0.4681 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3592 1.2550 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 2.5605 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 2.4301 1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 3.1849 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0697 4.3789 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9423 2.8851 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9071 -0.6339 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 -1.7242 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2991 -3.0409 -0.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3192 -3.5958 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8192 -3.0635 1.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 -4.9622 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 5 4 1 0 6 8 1 0 6 5 2 0 7 6 1 0 9 2 1 0 9 10 1 0 11 10 1 0 11 12 1 0 12 13 2 0 14 12 1 0 M END
9,017
1.122974
0.313769
-1.496345
-6.231407
0.476199
6.707606
-16,897.877985
6,441
CC(C)/C=N/O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0085 -0.0155 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 -0.0594 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 1.2624 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -0.3614 1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6449 -1.4184 1.7208 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 -1.5039 3.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 5 2 0 5 6 1 0 M END
9,023
-0.266582
0.279223
-0.566317
-6.734818
0.244902
6.97972
-7,830.328714
6,442
CC(=O)OC(C)(C)Cc1ccccc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 1.3135 -1.9442 -1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 -1.1554 -1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 -0.5474 -2.8659 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 -1.2358 -0.7721 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 -0.5506 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 0.9597 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2005 -0.8799 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6160 -1.1817 -1.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0438 -0.6737 -1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0590 -1.3079 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3737 -0.8409 -1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7002 0.2715 -1.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7034 0.9070 -2.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3908 0.4352 -2.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 4 5 1 0 5 7 1 0 6 5 1 0 8 5 1 0 9 8 1 0 9 10 2 0 11 10 1 0 12 11 2 0 13 14 2 0 13 12 1 0 14 9 1 0 M END
9,024
0.37547
-0.536223
1.690974
-6.508963
-0.04898
6.459983
-16,799.943667
6,443
COc1cccc(OC)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.8860 -1.7813 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -0.5221 0.2387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 -0.5004 1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 0.7841 1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 0.9267 2.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6868 -0.2074 3.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 -1.4659 3.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5095 -1.6354 2.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6707 2.1281 3.4275 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2752 3.3092 2.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 9 1 0 5 6 2 0 7 6 1 0 8 7 2 0 10 9 1 0 M END
9,025
-0.729043
-0.290678
-1.028061
-5.621872
0.315652
5.937524
-12,552.460778
6,445
CC[C@@H](C)CC[C@](C)(O)CC
RDKit 3D 11 10 0 0 1 0 0 0 0 0999 V2000 2.5844 0.5788 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 -0.2796 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 0.1515 1.5430 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2674 -0.6187 2.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 -0.0097 1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1633 0.5412 2.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6948 0.6886 2.5566 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3044 1.3015 3.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3962 -0.6306 2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -1.7904 3.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9809 1.5551 1.4406 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 5 3 1 0 5 6 1 0 7 11 1 0 7 6 1 0 7 8 1 1 9 7 1 0 9 10 1 0 M END
9,027
-0.654461
0.363998
1.099244
-7.034143
1.831326
8.865469
-12,777.036672
6,447
C1CN1
RDKit 3D 3 3 0 0 0 0 0 0 0 0999 V2000 -0.0621 0.8648 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7703 -0.4337 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6961 -0.3976 0.0479 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 1 1 0 M END
9,033
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RDKit 3D 21 24 0 0 1 0 0 0 0 0999 V2000 4.0411 -2.4514 -1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 -1.2092 -1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4321 -0.3752 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7422 0.9648 -0.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9565 1.9771 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3905 2.0439 1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4403 2.1346 -0.1147 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9051 2.0993 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5794 0.7285 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6588 0.3070 -1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3648 0.6658 -1.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1999 0.8844 -1.0065 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7934 0.9668 -1.6279 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6816 2.1842 -2.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3253 3.4491 -2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1740 3.4318 -0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7138 4.6460 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4487 5.8515 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6243 5.8671 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0752 4.6713 -2.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9649 7.0482 -0.6675 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 0 4 5 1 0 5 6 1 0 7 16 1 0 7 8 1 1 7 6 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 6 12 7 1 0 13 12 1 0 13 4 1 0 14 15 1 0 13 14 1 1 15 16 2 0 16 17 1 0 18 21 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 M END
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RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.0134 -0.0398 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3995 0.1561 0.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 0.1817 1.7270 P 0 0 0 0 0 0 0 0 0 0 0 0 2.2351 -1.2516 2.8737 S 0 0 0 0 0 1 0 0 0 0 0 0 4.4699 0.3245 1.5503 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2765 -0.8268 1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 1.6863 2.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6526 2.1410 3.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 7 1 0 3 4 1 0 5 3 1 0 6 5 1 0 7 8 1 0 M RAD 1 4 2 M END
9,038
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RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.7684 0.0710 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 -0.0765 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 -1.1092 -0.9913 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5668 -0.9637 -1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4234 0.1233 -1.8689 N 0 0 0 0 0 2 0 0 0 0 0 0 4.0147 1.1977 -1.2449 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8813 1.2558 -0.4761 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 2.4864 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 2.9721 1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 4.1740 1.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 4.8945 1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 4.4358 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 3.2350 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 6.4085 1.9779 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7814 2.3323 -1.3636 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8574 -1.9537 -2.6894 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 -0.4719 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 17 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 1 0 6 15 1 0 6 7 1 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 10 2 0 11 14 1 0 12 11 1 0 13 12 2 0 13 8 1 0 16 4 1 0 M RAD 2 5 2 6 2 M END
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RDKit 3D 23 26 0 0 1 0 0 0 0 0999 V2000 4.8348 1.4697 1.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6163 2.9550 1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2072 3.7892 2.4029 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 3.3521 0.6442 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8978 4.6778 0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 5.2257 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 4.3955 -1.5309 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2720 3.5639 -0.7760 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5603 2.2475 -1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4716 2.4678 -3.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 2.7831 -3.5425 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2313 3.5438 -2.4192 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2632 2.6608 -1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5627 1.7090 -2.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8086 1.4260 -3.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1907 0.9795 -4.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 0.6502 -5.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9678 0.2574 -6.6226 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3757 0.7917 -6.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 1.8020 -5.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 1.5634 -4.2153 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9060 0.1837 -3.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 4.4059 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 5 1 0 4 2 1 1 6 5 1 0 7 8 1 0 7 6 1 1 8 23 1 1 8 4 1 0 9 8 1 0 10 9 1 0 11 10 1 1 11 12 1 0 12 13 1 1 12 7 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 17 1 0 19 20 1 0 20 21 1 0 21 22 1 6 21 15 1 0 21 11 1 0 M END
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C[C@@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO
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c1ccc2c(c1)CCc1cc3c4c(ccc3cc1-2)CCCC4
RDKit 3D 22 26 0 0 0 0 0 0 0 0999 V2000 1.8371 0.6104 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 -0.4846 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2495 -1.7536 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7393 -1.4898 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 -0.2096 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 0.9919 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6180 0.0091 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5190 -1.0191 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0677 -2.3460 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9731 -3.4309 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5500 -4.7311 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1441 -4.9785 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 -6.4038 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5554 -7.3748 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0166 -7.1805 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9001 -8.2600 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2455 -8.0712 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7152 -6.7836 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8434 -5.6993 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4910 -5.8727 0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2498 -3.9329 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6633 -2.5862 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 3 2 1 0 4 22 2 0 4 3 1 0 5 4 1 0 6 5 1 0 7 8 1 0 7 5 2 0 8 9 2 0 9 10 1 0 9 22 1 0 10 11 2 0 11 20 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 13 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 19 18 2 0 20 19 1 0 21 12 2 0 22 21 1 0 M END
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9,060
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RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 0.7568 1.1963 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7059 1.3046 0.2021 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4835 0.0643 -0.2321 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7999 -1.1901 0.3251 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5588 -1.2360 -0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -0.1314 0.2393 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5165 -0.0491 1.6421 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 -2.4738 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9363 -3.5459 0.6473 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8190 0.1173 0.2453 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3841 2.4169 -0.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 2 1 0 3 10 1 1 3 4 1 0 5 6 1 0 5 4 1 0 6 7 1 1 4 8 1 6 8 9 1 0 2 11 1 6 M END
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9,064
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6,468
O=Nc1ccc(Nc2ccccc2)cc1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.9646 -0.6863 1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0225 0.3262 1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2163 0.0379 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 -1.2714 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 -2.2842 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6587 -1.9878 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 -1.5039 -0.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5923 -2.6136 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -2.6790 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5479 -3.7456 -0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3697 -4.7884 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 -4.7256 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4284 -3.6559 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2102 -5.9312 0.0969 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1389 -5.9631 -0.7102 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 8 1 0 7 4 1 0 8 13 2 0 9 10 2 0 9 8 1 0 10 11 1 0 11 14 1 0 11 12 2 0 13 12 1 0 15 14 2 0 M END
9,074
-4.176711
4.897467
0.265722
-5.439556
-2.19868
3.240876
-17,631.579597
6,469
CCOc1ccc(N)cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 2.1962 -0.7022 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 -0.4580 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 -1.6038 0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7306 -1.6182 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5415 -0.5845 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9333 -0.7087 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5470 -1.8567 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7196 -2.8889 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3365 -2.7712 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9467 -2.0062 0.0547 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 4 5 2 0 6 5 1 0 7 10 1 0 7 6 2 0 8 9 2 0 8 7 1 0 9 4 1 0 M END
9,076
0.64313
1.408
-0.701711
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0.209528
5.126625
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6,470
O=[N+]([O-])c1ccc(/C=N/c2ccccc2)o1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 0.7636 -3.5458 -3.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 -2.7041 -3.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4919 -1.8925 -2.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2187 -1.9117 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 -2.7343 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 -3.5568 -1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8902 -1.1169 -0.3502 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 -0.7960 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7889 0.0689 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 0.7081 1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 1.4144 2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5178 1.1544 1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1038 0.3449 0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8733 1.6018 1.1309 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2155 2.3382 2.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5860 1.2293 0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 6 5 1 0 8 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 11 2 0 13 9 1 0 13 12 1 0 14 12 1 0 14 15 1 0 16 14 2 0 M CHG 2 14 1 15 -1 M END
9,077
-4.482464
-1.888198
-0.652178
-6.367464
-2.889849
3.477615
-20,654.038405
6,471
Cc1ccc(CCNN)cc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0269 0.5674 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4599 0.3333 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3582 1.4042 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7337 1.1897 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2612 -0.1100 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3612 -1.1817 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 -0.9644 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7537 -0.3406 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4281 -0.3435 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3370 0.8866 -1.8492 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 2.0171 -1.0501 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 8 1 0 6 5 2 0 7 6 1 0 9 8 1 0 10 9 1 0 10 11 1 0 M END
9,079
0.21326
0.095668
-0.216961
-5.251797
0.152384
5.404181
-12,540.390939
6,472
C=C1C[C@@H]1C[C@H](N)C(=O)O
RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 5.3435 -1.3606 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7077 -0.2099 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 0.9750 -1.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8075 0.7970 -0.3317 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2626 1.6722 0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 3.1481 0.7736 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2598 3.2432 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 3.5346 1.6583 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 2.9633 -0.4917 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 3.8661 1.9118 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 2 4 1 0 3 2 1 0 3 4 1 0 4 5 1 1 6 5 1 0 6 10 1 1 7 6 1 0 7 8 2 0 9 7 1 0 M END
9,081
2.156059
-0.77662
-2.139538
-6.778356
-0.021769
6.756587
-13,020.495203
6,473
[O]C(=O)CC([O])=O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.8509 0.3724 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 1.0641 -2.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1716 1.7457 -2.1081 O 0 0 0 0 0 1 0 0 0 0 0 0 1.7854 0.8265 -3.4055 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3464 0.6903 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1365 -0.2994 -0.5888 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 1.8951 -0.3794 O 0 0 0 0 0 1 0 0 0 0 0 0 1 5 1 0 2 3 1 0 2 1 1 0 4 2 2 0 5 6 2 0 5 7 1 0 M RAD 2 3 2 7 2 M END
9,084
-1.08687
-1.264538
1.108342
4.269466
11.420618
7.151152
-11,329.594846
6,477
C1CC12CC2
RDKit 3D 5 6 0 0 0 0 0 0 0 0999 V2000 -1.2931 -0.6976 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 0.6884 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0363 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 -0.3911 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 0.2543 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 1 2 1 0 3 2 1 0 3 4 1 0 5 3 1 0 5 4 1 0 M END
9,088
-0.000023
0.000054
0.000112
-7.21918
2.846311
10.065491
-5,313.610474
6,478
C1OCC12COC2
RDKit 3D 7 8 0 0 0 0 0 0 0 0999 V2000 1.2287 0.8858 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 0.1541 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0209 -0.5967 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 0.1366 0.2814 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 0.8851 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 0.1724 -0.3007 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 -0.5576 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 5 1 0 2 3 1 0 4 3 1 0 6 5 1 0 7 6 1 0 7 2 1 0 M END
9,089
0.000159
-0.001381
-0.001054
-6.911692
1.455809
8.367501
-9,406.96738
6,479
C1CCC2(C1)SCCS2
RDKit 3D 9 10 0 0 0 0 0 0 0 0999 V2000 2.3152 0.8166 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3524 -0.7446 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 -1.1964 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -0.0332 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 1.2040 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2074 -0.0295 -1.5610 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6789 -0.0455 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2964 0.6247 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 -0.1367 1.4113 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 4 9 1 0 5 4 1 0 5 1 1 0 6 7 1 0 6 4 1 0 7 8 1 0 8 9 1 0 M END
9,090
-0.483061
0.571396
0.330752
-6.00011
0.065307
6.065418
-29,125.717107
6,484
C1CC[Si]2(C1)O[Si@]1(CCCC1)O[Si]O[Si@@]1(CCCC1)O2.C=C.C=C
RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 -5.9099 1.6725 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8624 1.0983 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4483 1.1049 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3973 0.7830 -0.4799 Si 0 0 1 0 0 4 0 0 0 0 0 0 -4.8311 1.0614 -1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1583 1.8736 -0.7405 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 2.5237 0.4002 Si 0 0 0 0 0 4 0 0 0 0 0 0 -1.9807 3.4866 1.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3645 4.8640 1.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9672 5.1987 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2268 4.0431 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 1.3473 1.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 0.1573 0.1949 Si 0 0 2 0 0 4 0 0 0 0 0 0 2.3200 -0.3184 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3322 -0.3213 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 0.7646 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 0.7318 -1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 -1.1659 -0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 -1.9072 -0.5274 Si 0 0 0 0 0 2 0 0 0 0 0 0 -2.8139 -0.7638 -0.5812 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 -2.5990 -2.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9604 -1.3212 -3.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2899 -2.4456 2.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3201 -3.4870 1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 5 1 1 0 5 4 1 0 6 4 1 0 6 7 1 0 7 12 1 0 7 8 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 7 1 0 13 12 1 0 13 14 1 1 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 18 13 1 0 19 18 1 0 20 19 1 0 20 4 1 0 22 21 2 0 24 23 2 0 M RAD 1 19 3 M END
9,095
-0.035805
0.086528
-0.115245
-4.810973
-0.922466
3.888507
-56,820.849356
6,488
C1CCCC2(CC1)SCCS2
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 2.7640 -0.5468 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 0.6646 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4435 1.6928 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 1.1843 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4321 -0.1204 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3595 -1.3867 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 -1.6550 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8956 -0.1309 -1.4545 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7247 -0.1213 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0688 0.5682 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0319 -0.1996 1.3364 S 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 0 5 4 1 0 5 6 1 0 5 11 1 0 7 1 1 0 7 6 1 0 8 9 1 0 8 5 1 0 9 10 1 0 10 11 1 0 M END
9,099
-0.450825
0.575365
-0.245422
-6.054533
0.11973
6.174263
-31,265.170035
6,489
C1CCC2(CC1)CO2
RDKit 3D 8 9 0 0 0 0 0 0 0 0999 V2000 -2.1579 0.0023 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 -1.2773 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 -1.2844 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -0.0192 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 1.2645 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3657 1.2627 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8055 -0.0384 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -0.0253 -0.3685 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 4 1 0 3 2 1 0 4 7 1 0 5 4 1 0 5 6 1 0 8 4 1 0 8 7 1 0 M END
9,100
-1.791938
-0.000514
1.150278
-6.919855
2.073508
8.993363
-9,501.277411
6,490
C1=CCCC1
RDKit 3D 5 5 0 0 0 0 0 0 0 0999 V2000 -0.7636 -1.0288 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 0.4428 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0411 1.2324 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7776 -1.0023 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 0.4526 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 3 5 2 0 3 2 1 0 5 4 1 0 M END
9,101
-0.076387
-0.105228
0.061608
-6.33481
0.903418
7.238228
-5,315.121344
6,492
c1cc2ccc3c4ccc5cccc6ccc(c7ccc(c1)c2c37)c4c56
RDKit 3D 26 32 0 0 0 0 0 0 0 0999 V2000 5.6573 0.5271 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 1.6648 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4532 1.5566 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8443 0.2653 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -0.8914 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0776 -0.7392 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 -2.1795 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 -2.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 -1.1710 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 0.1324 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 1.3045 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 1.1724 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7003 2.3103 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0557 2.1809 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6795 0.8927 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8429 -0.2640 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 -0.1310 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5939 -1.3031 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -2.5831 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -2.7061 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 -1.5553 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8527 -1.6634 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6559 -0.5258 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0762 0.7405 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 2.5845 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 2.7075 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 26 2 0 3 4 1 0 4 10 2 0 5 4 1 0 5 7 1 0 6 5 2 0 7 8 2 0 9 10 1 0 9 8 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 16 1 0 15 14 2 0 16 17 2 0 17 18 1 0 17 12 1 0 18 9 2 0 19 18 1 0 20 19 2 0 21 20 1 0 21 16 1 0 22 21 2 0 23 22 1 0 23 24 2 0 24 15 1 0 25 11 2 0 26 25 1 0 M END
9,103
-0.000008
-0.000027
-0.000217
-4.840905
-2.024527
2.816378
-27,192.09489
6,496
c1ccc2c(c1)cc1ccc3cc4ccccc4c4nnc2c1c34
RDKit 3D 24 29 0 0 0 0 0 0 0 0999 V2000 4.6105 0.3464 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 1.6059 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 1.7179 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8071 0.5737 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4254 -0.7060 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 -0.7852 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 -1.8714 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2443 -1.8151 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 -2.9637 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 -2.8459 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6269 -1.5651 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9952 -1.3823 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5876 -0.0956 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9968 0.0711 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5617 1.3186 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7391 2.4527 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3636 2.3252 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7612 1.0584 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 0.8787 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 1.9771 0.2828 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2342 1.8643 0.2967 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3654 0.6441 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 -0.5327 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7882 -0.4107 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 5 1 0 8 7 2 0 8 23 1 0 9 8 1 0 10 9 2 0 10 11 1 0 11 24 1 0 12 11 2 0 12 13 1 0 13 18 2 0 14 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 18 17 1 0 19 20 2 0 20 21 1 0 22 4 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 19 1 0 M END
9,107
-0.279292
-3.268945
-0.464367
-5.431392
-2.31841
3.112982
-25,989.704859
6,498
c1ccc2c(c1)cc1ccc3cncc4ccc2c1c34
RDKit 3D 20 24 0 0 0 0 0 0 0 0999 V2000 4.8079 -0.1505 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4053 1.2051 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 1.5371 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 0.5402 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 0.8445 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 -0.2204 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 -1.5941 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 -1.8669 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 -0.8346 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8579 -1.1441 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8529 -2.6394 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1817 -2.3593 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 -0.9956 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 -0.6431 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4541 0.6210 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5555 1.6018 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 1.3973 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 0.0582 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 2.4556 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1382 2.1864 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 2 0 4 5 1 0 5 20 2 0 6 18 2 0 6 5 1 0 7 6 1 0 8 7 2 0 8 9 1 0 9 4 1 0 10 1 1 0 10 9 2 0 11 7 1 0 11 12 2 0 12 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 16 1 0 17 19 2 0 18 17 1 0 20 19 1 0 M END
9,109
3.009535
-0.410599
-0.000672
-5.344316
-1.975547
3.368769
-21,373.17228
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RDKit 3D 22 27 0 0 0 0 0 0 0 0999 V2000 4.7796 -0.1097 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3566 1.2286 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9977 1.5494 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 0.4927 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 -0.8721 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8574 -1.1422 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 -1.9032 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 -1.6281 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -2.6683 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 -2.3767 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6633 -1.0136 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3093 -0.2566 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 0.7924 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1985 2.1640 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1598 2.4390 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1327 1.4080 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 1.6780 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4452 0.6456 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0222 -0.6928 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 3.2042 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 2.9126 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 5 7 1 0 8 7 2 0 8 9 1 0 9 10 2 0 11 10 1 0 12 11 2 0 13 12 1 0 13 8 1 0 14 4 1 0 14 13 2 0 15 16 2 0 15 14 1 0 16 17 1 0 17 12 1 0 18 17 2 0 18 19 1 0 19 20 2 0 20 11 1 0 21 15 1 0 22 21 2 0 22 3 1 0 M END
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RDKit 3D 24 29 0 0 0 0 0 0 0 0999 V2000 4.8774 -0.4047 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5166 0.9179 0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 1.3343 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 0.4618 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 -0.9112 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8963 -1.2996 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 -1.8718 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 -1.5431 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 -2.5582 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 -2.2525 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5686 -0.8955 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 0.1544 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -0.1637 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 0.8503 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3323 2.2415 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 3.2809 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 4.5971 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 4.9279 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 3.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0362 2.5679 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0143 1.4997 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3638 1.7484 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2968 0.7171 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9087 -0.5937 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 8 2 0 7 5 1 0 8 13 1 0 9 8 1 0 9 10 2 0 10 11 1 0 11 24 1 0 12 11 2 0 12 21 1 0 13 14 2 0 13 12 1 0 14 4 1 0 15 14 1 0 15 20 2 0 16 15 1 0 17 16 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 24 23 2 0 M END
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RDKit 3D 16 19 0 0 0 0 0 0 0 0999 V2000 3.5179 -0.0085 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8437 1.2147 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 1.2662 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7225 0.0351 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 -1.2066 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -1.2134 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6087 -2.4037 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 -2.4349 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3758 -1.2284 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7784 -1.2375 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4897 -0.0373 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8281 1.1919 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 1.2482 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6798 2.4795 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 2.4899 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 16 2 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 9 1 0 8 7 2 0 9 14 1 0 10 11 1 0 10 9 2 0 11 12 2 0 12 13 1 0 13 15 2 0 14 13 1 0 14 4 2 0 15 16 1 0 M END
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RDKit 3D 24 29 0 0 0 0 0 0 0 0999 V2000 1.9249 1.4516 -1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 0.2717 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 -0.5034 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -0.1495 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7529 -0.9255 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -0.5873 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1108 -1.3784 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4638 -0.9636 1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8547 0.2423 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8990 0.9872 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 0.6122 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5776 1.3890 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2231 1.0443 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 1.8258 -1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2449 0.6309 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1828 -0.1034 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8324 -1.3109 1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4635 -1.7288 1.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1036 -2.9199 2.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1039 -3.6642 3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4247 -3.2473 3.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7876 -2.0779 2.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7334 -3.3133 2.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7831 -2.5750 1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 24 1 0 8 7 1 0 8 18 2 0 9 15 2 0 9 8 1 0 10 9 1 0 11 10 2 0 11 6 1 0 12 11 1 0 13 12 2 0 13 4 1 0 14 13 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 2 0 21 20 1 0 22 21 2 0 23 19 1 0 24 23 2 0 M END
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RDKit 3D 32 39 0 0 0 0 0 0 0 0999 V2000 -2.2369 -3.2153 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7699 -2.5849 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 -1.5931 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 -1.1584 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 -0.1533 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 0.2691 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 1.2829 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 1.6944 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9354 2.7162 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1727 3.1330 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9609 4.1810 -1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2112 4.5487 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7188 3.8915 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9765 2.9027 1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7090 2.4898 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 1.4854 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7235 1.0545 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9837 0.0423 1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 -0.3720 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9806 -1.3928 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 -1.7987 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -2.8351 1.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0017 4.3000 1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7342 5.2724 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2642 5.9477 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9962 5.5723 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 6.2309 -2.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3107 7.2413 -2.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5339 7.5926 -2.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0088 6.9496 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2579 5.8392 -2.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5134 4.8572 -2.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 21 2 0 5 6 2 0 5 4 1 0 6 19 1 0 7 8 2 0 7 6 1 0 8 17 1 0 9 10 2 0 9 8 1 0 10 15 1 0 11 12 2 0 11 10 1 0 12 13 1 0 13 23 1 0 13 14 2 0 15 14 1 0 15 16 2 0 17 16 1 0 17 18 2 0 19 18 1 0 19 20 2 0 21 20 1 0 21 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 12 1 0 27 26 1 0 28 29 1 0 28 27 2 0 29 30 2 0 30 25 1 0 31 27 1 0 31 32 2 0 32 11 1 0 M END
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RDKit 3D 22 26 0 0 0 0 0 0 0 0999 V2000 4.6256 0.0211 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0811 -1.2096 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 -1.4418 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8231 -0.4612 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 0.8207 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 1.0220 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 1.8952 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 1.7389 -0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 0.4712 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3891 -0.6597 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -1.9839 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6335 -2.1153 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4695 -0.9273 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8517 -1.0462 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6639 0.0723 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1055 1.3414 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7497 1.4741 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8928 0.3490 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 -3.3134 0.1649 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5567 -4.4127 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2002 -4.3905 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 -3.1720 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 8 2 0 7 5 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 4 1 0 11 10 1 0 11 12 2 0 12 19 1 0 12 13 1 0 13 14 2 0 14 15 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 11 1 0 M END
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RDKit 3D 20 24 0 0 0 0 0 0 0 0999 V2000 0.1465 2.9434 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9857 2.1626 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 0.7538 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 0.1450 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 0.9747 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 2.3512 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 0.3484 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 1.0957 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 0.4946 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4705 -0.8711 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3098 -1.6851 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 -1.0763 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8457 -1.9060 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 -3.2824 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2824 -3.8746 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 -3.0939 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 -1.2798 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 -2.0274 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 -1.4264 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 -0.0605 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 20 2 0 3 4 1 0 4 17 2 0 5 4 1 0 5 7 1 0 6 5 2 0 7 12 2 0 8 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 16 1 0 12 13 1 0 12 11 1 0 13 14 2 0 14 15 1 0 16 15 2 0 17 18 1 0 17 13 1 0 19 18 2 0 20 19 1 0 M END
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RDKit 3D 16 19 0 0 0 0 0 0 0 0999 V2000 3.5707 -0.2622 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 -1.5165 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5529 -1.5984 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 -0.4411 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7081 -0.4865 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3663 0.7391 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7699 0.9047 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5644 -0.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9275 -1.4952 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5441 -1.6344 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0104 2.3566 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8148 3.0122 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7303 2.0230 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 2.0699 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 0.8425 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8092 0.8921 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 4 2 0 3 2 1 0 4 15 1 0 5 10 2 0 5 4 1 0 6 5 1 0 6 13 1 0 6 7 2 0 7 8 1 0 7 11 1 0 9 8 2 0 10 9 1 0 11 12 2 0 13 12 1 0 13 14 2 0 15 14 1 0 15 16 2 0 16 1 1 0 M END
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RDKit 3D 15 18 0 0 0 0 0 0 0 0999 V2000 3.3429 -0.0941 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2222 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 1.4539 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 0.2960 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 -1.0373 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 -1.2474 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 -1.8446 -0.0618 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 -1.0322 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 -1.2363 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3482 -0.0794 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8655 1.2348 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4697 1.4603 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6959 0.2990 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 2.6799 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6943 2.6769 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 15 2 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 8 1 0 7 5 1 0 8 13 1 0 9 8 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 14 2 0 13 4 2 0 13 12 1 0 15 14 1 0 M END
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RDKit 3D 13 15 0 0 0 0 0 0 0 0999 V2000 -1.7966 -1.8012 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7785 -0.6634 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4008 0.6224 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 1.0241 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6216 2.3561 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 2.7299 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7267 1.7701 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 0.3857 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 0.0044 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 -1.3766 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -2.3276 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -1.9560 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 -0.6257 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 9 1 0 4 3 1 0 5 4 2 0 6 7 2 0 6 5 1 0 7 8 1 0 8 13 2 0 8 9 1 0 9 10 2 0 10 1 1 0 11 10 1 0 12 11 2 0 13 12 1 0 M END
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RDKit 3D 16 19 0 0 0 0 0 0 0 0999 V2000 -2.1533 2.4445 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9169 1.2893 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 0.0137 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 0.0214 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 1.1996 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 2.4206 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 0.7466 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -0.6829 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -1.1480 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7031 -2.3790 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1251 -2.4186 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 -1.2698 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 -1.4394 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5828 -0.7764 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 0.6164 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5382 1.4041 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 12 1 0 4 3 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 16 2 0 8 7 1 0 8 13 2 0 9 10 2 0 9 8 1 0 11 10 1 0 12 11 2 0 13 14 1 0 14 15 2 0 16 15 1 0 M END
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RDKit 3D 16 19 0 0 0 0 0 0 0 0999 V2000 3.6913 -0.6840 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 0.7131 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 1.4203 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 0.7039 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2876 -0.7223 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 -1.4133 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1195 -1.1904 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7704 -2.4063 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -2.4158 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9626 -1.2613 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 0.0087 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 -0.0236 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1287 1.1509 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 2.3658 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0122 2.4143 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 1.3216 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 8 2 0 7 5 1 0 9 8 1 0 10 9 2 0 11 10 1 0 11 16 1 0 12 11 2 0 12 7 1 0 12 13 1 0 13 14 2 0 13 4 1 0 15 14 1 0 16 15 2 0 M END
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RDKit 3D 20 24 0 0 0 0 0 0 0 0999 V2000 5.0434 -0.7301 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0486 0.6843 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 1.3820 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6128 0.7046 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 1.4107 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 0.7194 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2127 1.1746 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8453 2.4021 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 2.4378 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0403 1.2888 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4181 0.0082 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 0.0030 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 -1.1744 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 -2.3971 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2848 -2.4225 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0496 -1.2679 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -0.7295 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3644 -1.4295 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 -0.7325 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8493 -1.4191 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 12 1 0 7 8 2 0 8 9 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 12 2 0 14 15 2 0 14 13 1 0 15 16 1 0 16 11 2 0 17 6 1 0 17 13 1 0 18 17 2 0 19 4 1 0 19 18 1 0 20 19 2 0 M END
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RDKit 3D 21 25 0 0 0 0 0 0 0 0999 V2000 -3.9733 1.5832 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 2.3447 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 1.7370 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4303 0.3383 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 -0.4361 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 0.2206 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 -1.8503 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 -2.5129 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 -1.7522 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -0.3566 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 0.0365 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 -1.1376 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 -2.2030 0.1184 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 -1.1543 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 -2.3229 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5509 -2.2547 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1728 -1.0122 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4164 0.1396 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 0.1090 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 1.2954 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8561 1.2695 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 8 7 2 0 9 8 1 0 10 4 1 0 10 9 2 0 11 12 2 0 11 10 1 0 12 13 1 0 13 9 1 0 14 15 2 0 14 12 1 0 16 15 1 0 17 16 2 0 18 17 1 0 18 19 2 0 19 14 1 0 20 19 1 0 20 21 2 0 21 11 1 0 M END
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RDKit 3D 12 14 0 0 0 0 0 0 0 0999 V2000 2.4729 -1.0143 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 -1.8385 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 -1.2691 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 0.1267 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 0.9862 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3736 0.4079 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5811 2.3571 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 2.2993 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2018 0.8878 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 0.2057 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 -1.2199 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 -1.9470 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 5 1 0 8 9 1 0 8 7 2 0 9 4 1 0 10 11 1 0 10 9 2 0 11 12 2 0 12 3 1 0 M END
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RDKit 3D 22 26 0 0 0 0 0 0 0 0999 V2000 -5.1175 -0.6017 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0368 0.8174 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8168 1.4504 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 0.6912 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 -0.7388 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9733 -1.3626 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 -1.4532 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 -0.7960 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0325 -1.4947 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 -2.9032 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 -3.5734 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 -2.8414 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 -1.4570 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 -0.7495 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2061 0.7218 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3814 1.5035 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 2.8885 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 3.5482 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9266 2.8061 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 1.3985 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2953 0.6415 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 1.3396 0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 22 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 8 2 0 7 5 1 0 8 21 1 0 9 14 2 0 9 8 1 0 10 9 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 19 18 2 0 20 19 1 0 21 20 1 0 21 22 2 0 M END
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RDKit 3D 22 26 0 0 0 0 0 0 0 0999 V2000 3.3719 2.8791 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1521 3.5692 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 2.8557 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 1.4484 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 0.7393 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 1.4924 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1992 -0.7337 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 -1.4836 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 -2.8703 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 -3.5637 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 -2.8535 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 -1.4462 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 -0.7201 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 -1.4114 -0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 -0.7205 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8334 -1.4184 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0165 -0.7180 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0183 0.7040 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 1.4076 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5967 0.7131 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 1.4071 0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3006 0.7190 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 22 2 0 14 13 1 0 14 15 2 0 15 20 1 0 16 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 2 0 20 19 1 0 22 4 1 0 22 21 1 0 M END
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RDKit 3D 26 31 0 0 0 0 0 0 0 0999 V2000 4.3659 2.1553 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 0.8950 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 0.0297 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1564 0.3740 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 1.6529 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 2.5225 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 2.0327 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 1.2007 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2105 -0.0900 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0013 -0.5068 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -1.7997 0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 -2.6377 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 -2.2519 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3657 -0.9689 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6152 -0.6251 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6998 -1.4799 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6150 -2.7615 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3665 -3.1280 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5588 -4.4323 0.9671 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1420 -5.3030 0.0969 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6149 -5.0911 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6948 -5.9606 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9954 -5.4784 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1998 -4.1297 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1188 -3.2475 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8074 -3.6910 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 10 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 8 2 0 7 5 1 0 8 9 1 0 9 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 18 1 0 13 12 1 0 14 13 2 0 15 16 2 0 15 14 1 0 16 17 1 0 17 26 1 0 17 18 2 0 18 19 1 0 20 19 1 0 21 20 1 0 21 22 2 0 23 22 1 0 24 23 2 0 25 24 1 0 25 26 2 0 26 21 1 0 M RAD 2 19 2 20 2 M END
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RDKit 3D 18 21 0 0 0 0 0 0 0 0999 V2000 4.6754 0.0644 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1559 -1.2459 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 -1.4603 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8712 -0.3810 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4069 0.9427 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8096 1.1372 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 2.0526 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1590 1.8721 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 0.5665 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 -0.5640 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 -1.8696 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5081 -2.0502 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4042 -0.9402 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8070 -1.1347 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6728 -0.0620 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1533 1.2484 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7887 1.4628 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 0.3835 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 2 0 4 10 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 11 12 2 0 13 12 1 0 13 14 2 0 15 14 1 0 16 15 2 0 17 18 2 0 17 16 1 0 18 13 1 0 M END
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RDKit 3D 18 21 0 0 0 0 0 0 0 0999 V2000 4.6443 0.1079 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -1.2120 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 -1.4502 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8519 -0.3868 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 0.9490 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7598 1.1658 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 2.0489 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0985 1.8501 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 0.5300 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 -0.5935 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1671 -1.9027 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5197 -2.0924 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4149 -0.9820 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8806 0.3381 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6788 1.4376 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 1.2634 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6173 -0.0007 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8211 -1.1255 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 2 0 4 10 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 13 12 1 0 13 18 1 0 14 13 2 0 15 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END
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RDKit 3D 18 21 0 0 0 0 0 0 0 0999 V2000 4.5654 0.8598 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 1.9416 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3021 1.7172 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7726 0.4097 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6845 -0.6843 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 -0.4335 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 -2.0356 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 -2.3017 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 -1.2371 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -1.5879 -0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3466 -0.6169 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7232 -0.9890 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7043 -0.0285 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 1.3541 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0524 1.7484 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 0.7797 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 1.1189 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 0.1329 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 18 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 8 2 0 7 5 1 0 8 9 1 0 9 18 2 0 10 9 1 0 10 11 2 0 11 16 1 0 12 13 2 0 12 11 1 0 13 14 1 0 14 15 2 0 16 15 1 0 16 17 2 0 18 17 1 0 M END
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RDKit 3D 18 21 0 0 0 0 0 0 0 0999 V2000 4.4513 0.9858 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4867 2.0089 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 1.6956 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 0.3530 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6843 -0.6841 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 -0.3405 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2587 -2.0624 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 -2.3988 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 -1.3878 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 -1.6952 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 -0.6725 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8043 -0.9124 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6902 0.1365 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2166 1.4781 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 1.7462 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9194 0.6836 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 0.9902 -0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2926 0.0050 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 9 8 1 0 10 9 2 0 11 12 2 0 11 10 1 0 13 12 1 0 14 13 2 0 15 14 1 0 15 16 2 0 16 11 1 0 17 16 1 0 17 18 2 0 18 4 1 0 18 9 1 0 M END
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RDKit 3D 22 26 0 0 0 0 0 0 0 0999 V2000 5.6851 0.4027 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9455 1.5981 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 1.5641 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8568 0.3402 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6106 -0.8694 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0215 -0.8105 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9274 -2.1365 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5716 -2.2145 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -1.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3997 0.2615 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5543 1.3734 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8356 1.2218 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 2.3428 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0820 2.1577 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6594 0.8382 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0590 0.6479 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6009 -0.6253 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7553 -1.7504 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 -1.5900 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 -0.3018 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -0.1097 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -1.1874 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 4 2 0 3 2 1 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 4 1 0 11 12 2 0 11 10 1 0 12 21 1 0 12 13 1 0 14 13 2 0 15 14 1 0 15 20 2 0 16 15 1 0 17 16 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 9 1 0 M END
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RDKit 3D 26 31 0 0 0 0 0 0 0 0999 V2000 2.6679 1.6819 2.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 0.7411 1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2702 0.0401 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5567 0.2454 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4009 1.2023 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9355 1.9047 1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7244 1.4475 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1923 0.7851 -0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3891 -0.1962 -1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8838 -0.8688 -2.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1239 -1.8355 -3.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 -2.1226 -2.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 -3.0897 -3.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 -3.7628 -4.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7279 -4.7457 -5.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 -5.4090 -6.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5192 -5.1627 -6.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 -5.8657 -8.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2518 -5.6413 -8.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0874 -4.6981 -7.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6479 -3.9965 -6.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3624 -4.2037 -6.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8662 -3.4782 -5.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6169 -2.5259 -4.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 -1.4322 -1.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0529 -0.4801 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 26 2 0 9 8 1 0 10 9 1 0 11 12 1 0 11 10 2 0 12 25 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 17 22 2 0 18 17 1 0 19 18 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 14 1 0 23 24 2 0 24 11 1 0 25 26 1 0 26 4 1 0 M END
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RDKit 3D 17 20 0 0 0 0 0 0 0 0999 V2000 -3.6202 0.6079 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5827 -0.8157 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3828 -1.4790 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 -0.7615 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 -1.4115 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 -0.7009 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 0.7458 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 1.3899 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 0.6798 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 1.3323 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4956 1.4862 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7077 0.8615 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7768 -0.5686 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 -1.3130 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 -3.0307 0.2140 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6522 -2.7280 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9472 -1.3996 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 14 2 0 7 11 2 0 7 6 1 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 11 12 1 0 12 13 2 0 13 17 1 0 14 13 1 0 14 15 1 0 15 16 1 0 17 16 2 0 M END
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RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 2.9160 -1.4949 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 -0.2252 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 0.9148 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 0.8112 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -0.4620 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5382 -1.6142 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 -0.4614 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5398 -1.6131 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9175 -1.4928 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5326 -0.2226 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7541 0.9168 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3456 0.8122 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6408 2.0102 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 2.0098 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 14 1 0 5 7 1 0 5 4 1 0 6 5 2 0 7 8 2 0 9 8 1 0 10 11 1 0 10 9 2 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 M END
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RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 3.5111 -0.3525 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 -1.5730 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4236 -1.5815 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 -0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 0.8650 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 0.8447 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 2.1013 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 2.1192 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4376 0.8972 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 -0.3525 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4136 -1.5364 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7374 -1.5195 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5085 -0.3405 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8488 0.8719 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 10 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 8 2 0 7 5 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 11 2 0 13 12 1 0 14 9 1 0 14 13 2 0 M END
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RDKit 3D 13 15 0 0 0 0 0 0 0 0999 V2000 -3.3054 0.1374 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7277 1.4269 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3560 1.5757 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 0.4452 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 -0.8676 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -0.9813 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2482 -2.0287 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 -1.9392 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -0.6451 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9219 0.5276 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8826 1.6009 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 1.0094 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0110 -0.3587 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 7 1 0 5 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 4 1 0 11 12 2 0 11 10 1 0 12 13 1 0 13 9 1 0 M END
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RDKit 3D 13 15 0 0 0 0 0 0 0 0999 V2000 3.3507 0.0790 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 1.3776 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 1.5498 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5534 0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -0.8867 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 -1.0253 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 -2.0266 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1127 -1.8946 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7007 -0.5971 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 0.5321 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 2.0090 -0.0023 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 1.0950 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0955 -0.2483 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 4 3 1 0 4 5 2 0 5 7 1 0 5 6 1 0 8 7 2 0 9 13 1 0 9 8 1 0 10 4 1 0 10 9 2 0 11 10 1 0 11 12 1 0 12 13 2 0 M END
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RDKit 3D 13 15 0 0 0 0 0 0 0 0999 V2000 -3.2427 0.1296 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6687 1.4123 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2899 1.5684 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 0.4328 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 -0.8730 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4316 -0.9928 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2656 -2.0319 0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0316 -1.9088 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7041 -0.6505 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0025 -0.3702 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0642 0.9909 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 1.5633 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9261 0.5068 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 13 1 0 5 7 1 0 6 5 1 0 8 7 2 0 9 13 1 0 9 8 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 13 1 0 M END
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RDKit 3D 21 25 0 0 0 0 0 0 0 0999 V2000 -4.1746 -0.8087 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3155 -1.9219 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9477 -1.7551 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3832 -0.4722 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 0.6634 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 0.4511 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7007 1.9687 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3463 2.1782 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 1.0766 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 -0.2125 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 -1.1015 0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 -0.4184 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 0.9454 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 1.8691 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3312 1.4172 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6424 0.0329 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9820 -0.4300 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2774 -1.7652 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2366 -2.7047 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9201 -2.2922 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 -0.9273 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 5 1 0 8 7 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 12 21 1 0 12 11 1 0 13 9 1 0 13 12 2 0 14 15 2 0 14 13 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 20 19 2 0 21 20 1 0 M END
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RDKit 3D 17 20 0 0 0 0 0 0 0 0999 V2000 -1.4368 1.9445 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 0.8516 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8747 0.9638 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6515 -0.1999 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0438 -1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6533 -1.5793 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 -0.4185 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4179 -0.2416 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 -1.1633 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 -0.7218 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0456 -1.6350 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 -1.1875 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6243 0.2013 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5923 1.1136 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2378 0.6877 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 1.6154 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 1.1619 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 2 1 0 8 7 1 0 8 17 2 0 9 10 2 0 9 8 1 0 10 15 1 0 11 12 2 0 11 10 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 1 1 0 M END
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RDKit 3D 17 20 0 0 0 0 0 0 0 0999 V2000 -4.3027 -1.2332 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6323 0.1468 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6397 1.0987 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 0.7245 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2283 1.6892 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0843 1.2743 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4362 -0.1138 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5711 -1.0618 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -0.6745 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9866 -1.6305 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8808 -0.3090 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 -1.5091 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 -1.4788 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6811 -0.2548 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 0.9510 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5871 0.9137 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5124 2.3228 -0.0012 S 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 9 2 0 5 4 1 0 5 6 2 0 6 7 1 0 8 7 2 0 9 10 1 0 9 8 1 0 11 7 1 0 11 12 2 0 12 13 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 16 1 0 17 6 1 0 M END
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C1=CCC2=Cc3ccccc3C2=C1
RDKit 3D 13 15 0 0 0 0 0 0 0 0999 V2000 2.0878 2.0196 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 0.7595 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 0.5275 -1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 1.4885 -2.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 2.6572 -2.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1384 2.9850 -1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7269 4.2061 -1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 4.7363 -2.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 5.9293 -3.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 6.1671 -4.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 5.2292 -5.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 4.0286 -4.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7058 3.7844 -3.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 5 2 0 4 3 1 0 5 6 1 0 6 1 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 8 1 0 13 5 1 0 M END
9,204
-0.212068
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6,587
c1cnc2c(c1)nc1ccccn12
RDKit 3D 13 15 0 0 0 0 0 0 0 0999 V2000 3.3437 -0.1781 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 -1.2171 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0548 -0.9428 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0188 -1.7730 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 -0.9521 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 0.4187 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 0.4182 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 1.4584 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 1.1807 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5106 1.4822 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 1.1796 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3187 -0.1381 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 -1.2304 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 13 1 0 6 5 2 0 7 8 1 0 7 3 1 0 7 6 1 0 9 8 2 0 10 6 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END
9,206
1.220851
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6,588
c1ccc2cnncc2c1
RDKit 3D 10 11 0 0 0 0 0 0 0 0999 V2000 -2.4318 0.6649 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 -0.7515 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2137 -1.4363 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -0.7152 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2946 -1.3154 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -0.6543 0.0857 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 0.7151 0.0758 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 1.3413 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 0.7021 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 1.3858 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 10 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 6 1 0 8 7 2 0 9 4 1 0 9 8 1 0 10 9 2 0 M END
9,207
-5.141642
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c1cnc2cnccc2c1
RDKit 3D 10 11 0 0 0 0 0 0 0 0999 V2000 -2.4259 0.6430 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2846 1.4073 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 0.7534 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 -0.6720 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2353 -1.3350 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 -0.7122 0.0185 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 0.6500 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2317 1.4085 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1631 -1.4215 -0.0626 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 -0.7730 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 8 2 0 4 5 2 0 4 3 1 0 5 6 1 0 6 7 2 0 8 7 1 0 9 4 1 0 10 9 2 0 10 1 1 0 M END
9,209
-2.204383
2.99369
0.003965
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4.887165
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6,592
C1=Cc2ccccc2OC1
RDKit 3D 10 11 0 0 0 0 0 0 0 0999 V2000 2.3732 0.7315 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 -0.7472 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2752 -1.4394 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 -0.7498 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2417 -1.4084 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 -0.6925 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4075 0.7031 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 1.3830 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 0.6601 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1692 1.3572 -0.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 10 1 1 0 M END
9,211
0.769305
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4.761992
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6,593
C1=Cc2ccccc2Nc2ccccc21
RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 -3.8533 0.0452 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -1.2635 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 -1.5440 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 -0.5305 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5972 0.8022 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 1.0556 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 1.9328 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6714 1.9346 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 0.8066 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 1.0636 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8556 0.0558 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5053 -1.2539 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 -1.5379 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -0.5271 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 -0.8602 -0.9266 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 14 1 0 15 4 1 0 M END
9,212
0.001328
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3.766056
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6,594
C1=Nc2ccccc2Oc2ccccc21
RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 -3.6978 -0.0027 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 -1.3130 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 -1.5882 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1895 -0.5520 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 0.7737 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7867 1.0271 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5914 1.9003 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 1.9343 -0.2696 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 0.8080 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 1.0535 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6749 0.0215 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3306 -1.2914 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0809 -1.5603 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 -0.5258 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0093 -0.8554 -1.0294 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 14 1 0 15 4 1 0 M END
9,213
-1.471672
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1.344913
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4.27763
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6,596
c1ccc2nc3ccccc3cc2c1
RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 -3.6365 -0.6821 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5873 0.7440 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3868 1.4041 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 0.6779 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2072 -0.7668 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4798 -1.4159 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0071 -1.4588 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 -0.7587 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 -1.3993 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6454 -0.6577 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5867 0.7680 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 1.4201 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 0.6857 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 1.3689 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 4 1 0 M END
9,215
0.006215
-1.863634
0.000543
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3.700748
-15,117.84287
6,597
c1ccc2c(c1)Oc1ccccc1O2
RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 3.5864 0.7179 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5861 -0.6768 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3765 -1.3758 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 -0.6787 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 0.7209 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3771 1.4175 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 1.4487 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 0.7214 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3761 1.4185 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5857 0.7194 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 -0.6753 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 -1.3748 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1735 -0.6782 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.4060 -0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 10 2 0 12 11 1 0 13 8 1 0 13 12 2 0 14 4 1 0 14 13 1 0 M END
9,216
-0.000004
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0.00766
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4.957914
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6,599
[CH]1C2=C(C=C3OCO[C@@H]13)[N]C=C2
RDKit 3D 12 14 0 0 1 0 0 0 0 0999 V2000 1.8970 -0.3746 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.4308 -0.6761 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 0.7162 -1.3049 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3369 1.1727 -2.5817 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2377 2.5025 -2.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8592 3.3419 -3.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 4.6179 -3.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 4.7207 -2.0912 N 0 0 0 0 0 2 0 0 0 0 0 0 1.5450 3.4899 -1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 3.0486 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 1.7165 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0018 1.0237 0.9839 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 1 1 0 3 2 1 0 3 11 1 0 3 4 1 6 5 4 1 0 5 9 2 0 6 7 2 0 6 5 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 M RAD 2 4 2 8 2 M END
9,218
0.88713
-3.608193
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-5.537517
-2.19868
3.338837
-15,028.496528
6,600
c1cc2cc[nH]c2cn1
RDKit 3D 9 10 0 0 0 0 0 0 0 0999 V2000 -1.6487 -1.1453 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 0.0083 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 1.1053 0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 0.6694 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 -0.7514 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9701 -1.4114 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 -0.6301 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1305 0.7232 -0.0594 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 1.3655 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 5 2 0 4 3 1 0 5 1 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 9 2 0 9 4 1 0 M END
9,219
-3.719228
0.584101
0.092758
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5.336153
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