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
5,750
COCCN
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.6769 0.0934 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -0.3199 -0.2301 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 -0.6908 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 -1.0047 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 0.2097 1.1984 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 0 M END
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COCCO
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.9605 -0.6517 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 0.0331 0.0944 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 1.2251 -0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4126 1.7461 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 0.7980 -1.6835 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 M END
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RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.2106 -0.5114 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 -0.2811 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4298 0.4476 -0.5332 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7885 0.7405 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5559 1.5398 -1.1332 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 5 4 1 0 M END
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RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.7423 -0.0902 -1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 0.0953 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 0.1248 0.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6622 0.2802 1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6926 0.4167 2.7416 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 2 0 M END
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RDKit 3D 5 5 0 0 0 0 0 0 0 0999 V2000 -0.8019 -1.0102 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2006 0.3968 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 1.2183 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 0.3471 -0.0744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 -1.0109 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 1 0 3 4 1 0 3 2 1 0 4 5 1 0 M END
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RDKit 3D 5 5 0 0 0 0 0 0 0 0999 V2000 -1.1655 0.0336 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 1.2036 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 0.9120 -0.0014 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 -0.8063 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 -1.1219 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 4 1 0 3 2 1 0 4 5 2 0 5 1 1 0 M END
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CC(C)(O)CCC(C)(C)O
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 4.0940 1.7768 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 1.2159 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 1.0203 -1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 -0.1131 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7297 -0.0341 1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 -1.3684 2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -1.1673 3.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 -1.9626 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2891 -2.2616 2.4345 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 2.1328 -0.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 1 0 4 5 1 0 5 6 1 0 6 9 1 0 6 7 1 0 8 6 1 0 10 2 1 0 M END
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CC(C)(C)OOC(C)(C)C
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 0.8226 0.4197 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 0.2465 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5095 -0.8710 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9205 1.5713 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8633 -0.1311 1.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 -0.3043 0.8682 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7964 -1.1105 1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2996 -1.1797 1.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5338 -0.4015 3.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 -2.5066 1.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 5 1 0 3 2 1 0 4 2 1 0 6 5 1 0 6 7 1 0 7 9 1 0 8 7 1 0 10 7 1 0 M END
8,033
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CC(=O)CCC(C)C
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.7288 0.3582 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 0.4717 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5555 1.9438 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1455 -0.2349 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5317 -0.3493 1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5465 -1.1455 2.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5425 -1.6612 2.9347 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8876 -1.2579 3.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 M END
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CC(=O)CCC(C)=O
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.6074 -0.0816 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8539 0.4676 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 1.3929 0.5418 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1761 -0.2057 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 0.6763 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4589 1.8912 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7465 1.9936 -2.1968 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4680 2.9608 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 5 1 0 4 2 1 0 6 8 1 0 6 5 1 0 7 6 2 0 M END
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CC(=O)OOC(C)=O
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 3.4980 0.5508 -2.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 0.3800 -1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 0.8271 -1.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -0.4307 -0.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5979 -0.6725 0.5084 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7275 -1.7342 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5845 -2.3365 -0.6910 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 -1.9908 1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 5 1 0 6 8 1 0 7 6 2 0 M END
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CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
RDKit 3D 28 27 0 0 0 0 0 0 0 0999 V2000 6.1116 -14.4411 -7.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9566 -14.0771 -6.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6716 -14.9770 -5.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5410 -14.6940 -3.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3031 -13.3260 -3.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1152 -13.1362 -2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8683 -11.8071 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3705 -10.5616 -2.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1607 -9.2724 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6120 -8.0017 -1.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0523 -7.9760 -2.1115 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5725 -8.1580 -3.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9119 -8.3659 -4.3455 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0848 -8.0581 -3.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5771 -6.6825 -2.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0927 -6.4747 -2.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9745 -7.5142 -2.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6269 -7.6400 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0719 -8.5955 -0.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9891 -6.5220 -0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6650 -6.4364 1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9168 -6.2812 2.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8566 -7.5028 2.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8893 -7.5642 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8870 -8.7281 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2651 -10.1268 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3086 -11.2517 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6897 -12.6493 0.9333 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 1 0 8 7 1 0 8 9 1 0 10 9 1 0 11 10 1 0 12 14 1 0 12 11 1 0 13 12 2 0 14 15 1 0 16 15 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 1 0 24 23 1 0 26 25 1 0 27 26 1 0 28 27 1 0 M END
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RDKit 3D 22 21 0 0 0 0 0 0 0 0999 V2000 4.2155 0.9277 7.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 0.5421 9.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 1.5668 10.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2850 1.3997 11.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5631 1.6089 10.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8097 1.5910 11.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0073 1.8532 10.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5975 0.7958 9.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1891 -0.3443 9.8621 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8276 1.2457 9.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5589 0.1016 8.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7856 0.5936 7.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5312 -0.5394 6.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7314 -0.0493 6.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0532 1.1112 5.9089 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4132 -1.0832 5.5072 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5751 -0.7247 4.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1998 -2.0058 4.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3075 -2.7599 3.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9056 -4.0842 2.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4958 -5.3511 3.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9234 -5.4007 4.9108 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 5 4 1 0 5 6 1 0 7 6 1 0 8 9 2 0 8 7 1 0 10 8 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 20 21 1 0 21 22 1 0 M END
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RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 0.1254 0.0431 -2.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5831 0.2350 -2.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5674 -0.6413 -2.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -0.4582 -2.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0141 -1.3329 -3.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4737 -1.1436 -2.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4875 -2.0575 -3.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6442 -1.7856 -5.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7018 -2.6687 -5.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1249 -2.3205 -5.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4726 -1.2903 -4.7981 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9769 -3.3121 -5.6878 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3810 -3.0906 -5.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0512 -2.3153 -6.5376 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 5 6 1 0 5 4 1 0 7 6 1 0 8 7 1 0 9 10 1 0 9 8 1 0 10 11 2 0 12 13 1 0 12 10 1 0 14 13 1 0 M END
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RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.5617 -1.0053 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9178 -0.3261 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 1.1384 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2952 1.8216 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3071 3.2819 -1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6523 3.9788 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6431 3.3831 -0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6924 5.4652 -1.5147 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 5 6 1 0 5 4 1 0 6 7 2 0 8 6 1 0 M END
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RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.5468 -0.7934 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 -0.8231 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 -2.2409 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 0.1779 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 1.6369 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7148 2.5314 -1.6556 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 2.8226 -2.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8065 2.4185 -2.8959 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 4 2 1 0 6 5 1 0 7 6 1 0 8 7 2 0 M END
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CC(C)CCO[N][O]
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.8978 0.7753 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3883 0.4545 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 1.1886 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 -1.0582 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 -1.8964 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -1.5103 -2.4192 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 -1.0205 -3.4665 N 0 0 0 0 0 2 0 0 0 0 0 0 2.9005 -0.7047 -4.4022 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 M RAD 2 7 2 8 2 M END
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RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.8516 0.6913 -1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 0.9480 -1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8633 1.9887 -1.9393 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0254 -0.1546 -1.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 -0.0513 -1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0566 -0.3226 -2.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 -1.6699 -2.9422 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3030 -1.9956 -4.2256 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 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 M END
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RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 2.5677 -2.5206 -1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 -1.5840 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 -0.1128 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 0.8000 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9352 2.1577 0.1419 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 3.1562 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1867 3.0590 2.3308 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 4.7188 0.3304 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 5 4 1 0 5 6 1 0 6 7 2 0 8 6 1 0 M END
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RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.5648 0.0087 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3934 1.4641 0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 1.7488 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 3.6170 1.6947 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0136 -0.2730 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -2.1443 -0.7598 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 1 1 0 6 5 1 0 M END
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RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0938 0.4014 0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 -0.0769 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.5784 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7187 0.0989 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4072 0.7650 -1.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2916 0.1600 -1.9823 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 M END
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RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.6635 0.0501 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 -0.2521 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0868 0.8763 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 0.5815 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5122 1.7161 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9577 1.4096 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 5 1 0 4 3 1 0 6 5 1 0 M END
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5,791
N#CCCC#N
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0558 0.0604 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5012 1.3800 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9636 1.3879 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 1.3758 -0.6338 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 0.0522 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 0.0641 -0.0441 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 1 1 0 3 2 1 0 3 4 3 0 6 5 3 0 M END
8,062
0.000001
0.000762
0.00175
-9.240986
-0.054423
9.186564
-7,192.006489
5,793
OCCCCO
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.4070 0.0573 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9374 -1.2042 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 -2.1153 -1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3191 -3.3084 -1.8352 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5095 1.0073 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 1.4644 -0.7296 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 1 1 0 3 2 1 0 4 3 1 0 6 5 1 0 M END
8,064
1.010923
2.096341
0.923902
-6.982441
1.923845
8.906286
-8,404.65703
5,795
OCC#CCO
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.1707 -0.1418 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5851 -1.4471 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 -2.5032 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4382 -3.8225 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5349 -4.8609 0.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 0.1795 0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 3 0 3 4 1 0 5 4 1 0 M END
8,066
-1.613618
0.530061
-0.582181
-7.072239
0.595929
7.668168
-8,336.997173
5,796
CCCCCS
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8694 0.1292 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 0.0883 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9676 -1.2153 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5030 -1.2579 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0495 -2.5597 -1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8882 -2.7018 -1.1918 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 M END
8,067
-1.644489
1.008252
-0.404031
-6.340253
0.797294
7.137546
-16,216.764474
5,797
CCCCNC
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.4854 0.2954 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0153 0.2905 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6826 -0.2561 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 -0.2554 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 -0.8323 -1.9429 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2589 -0.8163 -1.9300 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 5 6 1 0 5 4 1 0 M END
8,068
0.1407
0.92694
-0.073576
-5.834121
2.421813
8.255934
-6,887.383366
5,798
CCC/C=N/O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 3.5132 1.3471 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0108 -0.0801 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3467 -0.6260 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8189 -0.8091 1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4173 -0.1663 2.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7902 -0.4879 2.4134 O 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 2 0 5 6 1 0 M END
8,069
-0.575058
0.003451
-0.316424
-6.74026
0.212249
6.952509
-7,830.304021
5,800
COCCOC
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0081 0.0288 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4138 0.0519 -0.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 0.2726 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3698 0.2727 -1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 0.4997 -2.7102 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2100 0.5194 -2.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 5 4 1 0 6 5 1 0 M END
8,071
-0.000027
-0.007942
-0.00134
-6.827337
2.337458
9.164794
-8,404.398748
5,801
CCNCCO
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.4116 -0.6288 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5145 0.3405 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 -0.3602 0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6868 0.5018 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8468 -0.3871 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2141 -1.2860 0.1413 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 6 1 0 M END
8,072
-2.528703
1.223687
-0.813421
-6.402839
2.084392
8.487231
-7,864.222152
5,802
CCCOC=O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.3130 -1.3336 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5755 -0.5386 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 0.7839 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 1.5758 -0.6004 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0909 1.3262 -1.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7944 0.5133 -2.5828 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 M END
8,073
-0.65591
0.297519
1.768151
-7.635515
0.223133
7.858648
-8,372.822024
5,806
CCSSCC
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 -1.7345 -0.0890 1.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5555 -0.9120 1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 -0.0176 1.2359 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8213 1.4678 -0.2060 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3563 0.6494 -1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 0.3063 -1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 M END
8,077
-0.952469
-1.504694
-1.388181
-6.372906
-0.506132
5.866775
-25,982.47881
5,807
C1CCCCC1
RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 0.7306 1.2699 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 1.2703 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4713 0.0004 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 -1.2703 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7296 -1.2707 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -0.0008 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 3 4 1 0 3 2 1 0 5 6 1 0 5 4 1 0 M END
8,078
0.000056
0.000025
-0.000009
-7.943003
2.386438
10.329442
-6,418.633396
5,809
C1=COCCC1
RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 0.3903 1.3724 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 1.0772 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3318 -0.3956 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 -1.2879 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 -1.0143 -0.2546 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3382 0.2874 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 1 0 M END
8,080
-0.228863
1.178709
0.359078
-5.719833
1.216349
6.936182
-7,361.886844
5,810
C1OCOCO1
RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 0.6735 1.1527 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6637 1.1677 0.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 0.0003 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6645 -1.1681 0.1888 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6727 -1.1535 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 -0.0009 0.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 3 4 1 0 3 2 1 0 5 6 1 0 5 4 1 0 M END
8,081
-0.012696
0.001152
-1.914081
-7.594698
2.538822
10.13352
-9,348.889931
5,812
C1COCCN1
RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 0.7197 1.2047 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 1.1743 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3935 0.0005 -0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7139 -1.1742 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 -1.2053 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 -0.0008 0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 3 4 1 0 3 2 1 0 5 6 1 0 5 4 1 0 M END
8,083
1.498966
-0.000479
-0.375741
-6.051812
2.234055
8.285867
-7,831.253973
5,813
CN(C)CCCN(C)C
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.8609 0.0979 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 -1.1853 -0.6619 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 -1.7867 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 -1.0907 -1.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 -0.7511 -1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3570 -0.8944 -2.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7016 -0.3693 -2.4006 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4453 -1.1515 -1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4518 -0.2555 -3.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 4 2 1 0 6 7 1 0 6 5 1 0 7 8 1 0 9 7 1 0 M END
8,084
-0.163178
-0.155729
-0.514344
-5.651805
2.353785
8.005589
-10,532.430187
5,814
CC(C)CNCC(C)C
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 2.8366 0.6125 -1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 0.2857 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 1.1255 0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 -1.2123 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 -2.0431 -0.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 -3.4734 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7171 -4.3197 -1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 -5.7947 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3735 -4.1512 -2.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 1 0 5 6 1 0 5 4 1 0 7 8 1 0 7 6 1 0 9 7 1 0 M END
8,085
0.496785
-0.037804
0.815994
-5.869496
2.244939
8.114435
-10,096.840977
5,815
C[C@H](O)CNC[C@@H](C)O
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 1.9129 -0.9059 -1.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9139 0.2132 -1.2380 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2713 1.4499 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3234 2.4152 -0.2594 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 3.5531 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0472 4.4582 0.9314 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9790 3.8294 1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 4.8575 -0.2439 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 -0.2821 -0.3827 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 8 6 1 0 M END
8,086
-0.718024
1.124571
0.333492
-6.503521
1.640847
8.144368
-12,050.486946
5,816
C[C@H](O)COC[C@@H](C)O
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 3.2167 0.9573 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7694 -0.2648 0.0286 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3018 -0.2608 1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7514 0.8634 2.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 0.9431 3.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 2.1515 4.1280 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8711 3.4814 3.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 1.9850 4.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3503 -0.3979 0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 9 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 8 6 1 0 M END
8,087
2.629991
0.234053
0.07653
-7.213738
1.344242
8.557981
-12,591.028348
5,819
CCCCCCCC(=O)OC
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 1.7382 1.6541 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 1.0266 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1699 -0.4659 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 -1.1021 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 -2.5950 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9245 -3.2194 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0532 -4.7089 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1556 -5.5988 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 -5.2623 -1.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1303 -6.8594 0.1584 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 -7.7965 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 5 1 0 4 3 1 0 6 7 1 0 6 5 1 0 8 10 1 0 8 7 1 0 9 8 2 0 11 10 1 0 M END
8,091
0.575514
-0.979513
1.042257
-7.317141
0.410892
7.728033
-13,721.933021
5,821
CCCCCCC(C)=O
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 0.4824 2.2279 -0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 1.4300 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 2.2813 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 1.4911 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4990 2.3492 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8157 1.5711 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4181 1.1905 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0102 1.6597 -1.9988 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 0.2009 -0.9232 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 7 9 1 0 7 6 1 0 8 7 2 0 M END
8,093
0.907638
-0.992571
2.1788
-6.62053
-0.28572
6.33481
-10,604.957912
5,822
CCCCCCC(=O)O
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 0.6500 -0.2677 2.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 -0.1529 1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9372 -1.3380 1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 -1.2277 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2260 -2.4112 1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5887 -2.2858 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4964 -3.4384 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1849 -3.5067 2.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4253 -4.4498 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 5 1 0 4 3 1 0 6 7 1 0 6 5 1 0 7 8 2 0 9 7 1 0 M END
8,094
-1.247724
0.063785
-1.108331
-7.330747
0.296604
7.627351
-11,582.529062
5,824
O=C(O)CCSCCC(=O)O
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 0.9395 0.1448 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3186 1.3085 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 1.1755 -0.6728 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9525 2.6638 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4723 2.7763 -1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8993 3.9996 -2.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1387 4.7864 -3.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2434 4.1676 -2.6827 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 0.2004 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1084 1.0570 -0.5425 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 -0.8112 0.6668 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 1 1 0 9 11 1 0 10 9 2 0 M END
8,096
-3.577418
-4.177684
2.680887
-6.386512
0.040817
6.427329
-25,408.730453
5,825
CN(C)CCCCCCN(C)C
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 0.9400 0.1065 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 0.0237 -0.1116 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 -0.9756 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9269 1.3388 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 1.3927 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9988 2.8188 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5307 2.8912 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 4.3173 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6026 4.4031 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2383 3.6338 -1.8174 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9954 4.2024 -3.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6667 3.4773 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 4 2 1 0 6 7 1 0 6 5 1 0 8 7 1 0 9 8 1 0 10 12 1 0 10 9 1 0 11 10 1 0 M END
8,097
0.191257
0.663405
-0.484004
-5.575613
2.228612
7.804225
-13,741.775978
5,826
CC(=O)OCCOCCOCCOC(C)=O
RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 5.9966 -2.9655 3.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -2.6074 2.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0443 -2.8946 2.3304 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 -1.9060 1.6606 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3347 -1.4919 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3559 -2.5796 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6955 -2.8265 -1.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8178 -3.8514 -1.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2998 -4.0168 -2.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4137 -5.0349 -3.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7439 -5.3832 -3.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3086 -4.4438 -4.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6985 -4.7385 -4.9205 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9588 -5.7194 -5.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1020 -6.3518 -6.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4488 -5.8945 -5.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 M END
8,098
2.459051
1.625371
0.884988
-7.015095
0.253066
7.268161
-22,945.742791
5,828
BrCCCCCBr
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.5139 0.7507 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 1.9627 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 1.8209 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4915 0.4104 -1.8053 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0392 0.8861 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6743 2.0704 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3621 2.0529 2.4280 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 5 1 1 0 5 6 1 0 6 7 1 0 M END
8,100
1.245452
1.273403
-0.911647
-7.485852
-0.296604
7.189248
-145,426.737518
5,830
CCCCCCN
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.0176 -0.0426 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 -0.0198 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 0.0014 -1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6338 0.0217 -1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1825 0.0457 -2.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7110 0.0552 -2.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1704 0.1363 -4.3689 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 M END
8,102
0.617014
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RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 3.0127 -3.6350 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 -3.2188 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -1.8168 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3389 -1.6195 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 -2.4573 -2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3908 -2.2259 -2.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2043 -2.5451 -1.3667 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 7 1 0 M END
8,103
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RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.6838 -0.4714 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 -0.3169 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0629 -1.3172 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5036 -1.1424 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4078 -2.1318 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8912 -1.9385 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4671 -2.7393 0.4011 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 2 0 5 4 2 0 5 6 1 0 6 7 1 0 M END
8,104
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RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.8513 0.0015 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 -0.0546 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9337 -1.4774 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4666 -1.5412 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0111 -2.9691 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5401 -3.0145 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2555 -4.6957 -0.5868 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 M END
8,106
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RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.4378 0.6615 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9003 0.2567 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 -1.1578 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5023 -1.5811 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1380 -0.7445 1.7129 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2372 -0.5228 2.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2512 -0.2123 2.6778 O 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 2 0 6 7 2 0 M END
8,110
-1.864243
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NCCNCCN
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.9868 -0.0665 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5233 -1.2864 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 -1.3159 -1.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 -2.4623 -1.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9697 -2.5147 -1.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 -1.2409 -2.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4503 -0.0595 0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 1 0 6 5 1 0 M END
8,111
-1.02279
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NCCNCCO
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 2.3674 -0.3194 -2.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 0.7211 -2.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 0.1107 -2.5975 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1949 1.0235 -2.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4795 0.1937 -2.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 -0.8024 -3.8046 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6717 0.3121 -2.9158 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 M END
8,112
2.044097
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CCCOCCC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 3.4162 -2.6896 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6054 -1.3477 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3725 -1.4462 -1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 -0.1673 -2.1392 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3668 -0.1471 -3.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 1.2664 -4.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 1.7475 -3.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 7 1 0 6 5 1 0 M END
8,114
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ClCCOCCCl
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.8512 0.0553 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4571 -1.3518 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 -1.4666 -0.6132 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2631 0.0564 0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 1.3119 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 1.1411 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0734 2.6961 1.1169 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 1 1 0 3 2 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M END
8,115
0.384918
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7.831437
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C=CCOCCO
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 2.2560 1.1648 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 0.3530 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8424 -1.1105 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 -1.4000 -0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4112 -2.7795 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8092 -2.8820 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7412 -2.1333 -0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 2 0 4 5 1 0 4 3 1 0 6 5 1 0 6 7 1 0 M END
8,116
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OCCOCCO
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.1959 -0.1026 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5997 -1.0469 1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -0.5260 1.8273 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3735 -1.3453 2.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 -0.6970 3.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5072 -0.6349 1.8218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -0.0397 -0.7534 O 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 6 5 1 0 7 1 1 0 M END
8,117
1.440364
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2.105871
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1.40955
8.696759
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5,848
CC(=O)OCCOC(C)=O
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 1.0653 2.0898 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 2.0686 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1391 2.9245 -0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1224 0.9471 0.8637 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5347 0.7976 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3788 1.5916 1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 1.2104 2.9678 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7616 0.0956 3.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 -0.5740 2.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4149 -0.1784 4.8529 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 5 4 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 10 1 0 9 8 2 0 M END
8,121
-1.535163
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CCCCCCCC/C=C/CCCCCCCC(=O)OCC
RDKit 3D 22 21 0 0 0 0 0 0 0 0999 V2000 18.8258 -5.6974 5.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7164 -4.8120 6.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6702 -3.6895 6.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9832 -2.6106 5.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9367 -1.4868 5.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1566 -0.4175 4.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4422 0.4184 4.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5268 1.3011 6.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4560 2.3578 6.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5733 2.4812 7.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4839 3.5151 7.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3682 4.5480 6.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2195 5.5405 6.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1336 6.6735 5.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8967 6.2329 3.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6033 5.4422 3.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3166 6.2396 3.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0756 5.4332 3.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3807 4.8647 4.4426 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8576 5.3917 2.2895 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7250 4.6099 1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4424 5.4280 1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 7 1 0 6 5 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 11 1 0 14 13 1 0 15 14 1 0 16 15 1 0 16 17 1 0 18 17 1 0 18 19 2 0 20 18 1 0 21 22 1 0 21 20 1 0 M END
8,123
0.632197
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6.816452
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RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 2.7156 -0.6833 -3.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0533 -1.1488 -1.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8376 -0.7928 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 -1.4185 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 -2.9568 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5602 -3.6065 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7116 -5.1310 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -5.7919 1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3574 -5.2800 2.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1976 -7.6213 1.8287 Cl 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 7 6 1 0 7 8 1 0 8 9 2 0 10 8 1 0 M END
8,124
1.250075
2.001921
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N#CCCCCC#N
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.0629 0.0271 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 -0.3880 1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 -0.4450 1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5093 -1.4314 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0105 -2.2164 0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5887 0.0841 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2555 1.0706 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7566 1.8557 1.2282 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 0 5 4 3 0 6 1 1 0 6 7 1 0 7 8 3 0 M END
8,128
0.000193
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CCCCCCCO
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.6932 0.3061 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 0.2102 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 0.5927 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3239 0.4538 -1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2631 1.4341 -2.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4654 1.3050 -3.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4474 2.3013 -4.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5333 3.6173 -4.1087 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 8 1 0 7 6 1 0 M END
8,129
-0.106406
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2.043575
9.148468
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CCOCCCCO
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.6078 -1.1825 -1.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0004 -1.3569 -1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -0.8663 -2.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 -0.9752 -1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2210 -0.4344 -2.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9424 1.0192 -3.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 2.0319 -2.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3471 1.9311 -1.5376 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 5 4 1 0 6 5 1 0 6 7 1 0 7 8 1 0 M END
8,131
-0.770825
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1.443061
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1.923845
8.65322
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CCCCNCCO
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.8452 0.0407 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 0.0341 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6807 1.0835 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1626 1.0863 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4393 2.0667 -1.7908 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8556 2.1753 -2.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0081 2.9991 -3.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3273 4.2492 -3.3359 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 8 1 0 7 6 1 0 M END
8,132
-0.498948
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CCCCOCCO
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.7805 -0.4754 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 -0.2876 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8255 -0.3863 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -0.2036 1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7221 -0.3026 2.6494 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.1572 2.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3622 -0.4541 4.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9404 -1.7649 4.6709 O 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 1 0 7 8 1 0 M END
8,133
-0.506641
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2.29392
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RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 2.5352 0.7896 -2.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 0.4701 -2.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 -0.7728 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1691 -1.0996 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1145 -2.3434 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4673 -2.6640 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -3.9060 1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6689 -3.9701 3.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5768 -5.2541 3.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2753 -6.3310 3.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8791 -5.0824 5.2308 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8190 -6.2714 6.0305 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 1 0 7 8 2 0 8 9 1 0 9 11 1 0 10 9 2 0 11 12 1 0 M END
8,136
0.170926
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6.206917
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5,865
C=CCCCCCCCCC(=O)OC
RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 5.4496 2.6422 -2.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2828 1.6186 -1.6681 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0829 0.5353 -1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8860 0.4157 -2.7117 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8337 -0.4706 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6288 -1.7662 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3803 -2.7648 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0896 -4.1178 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6226 -4.0560 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2848 -5.4349 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8167 -5.3859 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4733 -6.7738 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9731 -6.7270 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8285 -7.1088 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 5 1 0 4 3 2 0 6 5 1 0 6 7 1 0 8 9 1 0 8 7 1 0 10 11 1 0 10 9 1 0 12 13 1 0 12 11 1 0 14 13 2 0 M END
8,138
-1.415635
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CCCCCCCCCCCC(=O)OC
RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 3.7632 1.5402 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0094 0.7486 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6914 -0.6049 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9332 -1.4002 1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5488 -2.7945 1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9868 -2.7914 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5837 -4.1987 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0299 -4.2079 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6123 -5.6219 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0416 -5.6815 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0972 -5.0767 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5108 -5.2367 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8351 -5.8478 -1.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3969 -4.6021 0.5069 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7729 -4.7070 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 11 1 0 12 11 1 0 12 14 1 0 13 12 2 0 15 14 1 0 M END
8,139
-0.0305
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RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 8.4643 0.4797 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6453 1.5496 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1212 1.3778 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 0.0913 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 -0.0723 -2.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8086 -0.7464 -2.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7532 -0.9415 -4.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0171 -1.5730 -4.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1858 -0.7043 -4.6172 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 9 1 0 8 7 1 0 M END
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RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.6455 0.8533 1.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0291 0.8563 1.3556 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3274 1.2252 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8392 1.2042 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2662 1.5793 -1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7885 1.5718 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2304 1.9489 -3.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8233 3.2792 -3.4576 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1741 3.7053 -4.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 M END
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RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.0894 -0.0835 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 -0.0275 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1334 -0.0894 -1.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5437 -0.0430 -1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 -0.1145 -2.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3735 -0.0682 -2.9773 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9037 -0.1292 -4.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4139 -0.2332 -4.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7797 -1.3909 -3.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 8 1 0 7 6 1 0 8 9 1 0 M END
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RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 5.1430 -2.2680 0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8868 -2.6793 2.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6929 -4.2818 1.9594 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5475 -1.0049 1.2273 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 -0.5024 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4805 -0.1306 -0.9584 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3161 1.0076 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9600 1.2948 -2.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0488 2.7360 -1.9898 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 1 2 1 0 3 2 1 0 5 4 1 0 6 7 1 0 6 5 1 0 8 9 1 0 8 7 1 0 M END
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RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 4.3349 0.8104 3.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6755 0.3677 3.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2279 1.2974 2.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4245 1.2787 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0425 2.1217 -0.1341 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7349 3.5524 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 3.9676 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 5.4794 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 5.9062 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 7 8 1 0 7 6 1 0 9 8 1 0 M END
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RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 2.4818 2.7546 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7249 2.1580 -0.8835 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6079 0.7902 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9868 0.2066 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6524 0.1015 -1.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0419 -0.1480 -1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4069 -1.6093 -1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1435 -1.9660 0.0778 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4376 -3.3190 0.3526 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 5 6 1 0 5 4 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END
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RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.1190 -0.1975 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7283 -1.2992 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 -1.9151 -0.2576 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1452 -3.1598 -1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 -3.8363 -1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7376 -4.8422 -2.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 -5.6343 -3.3195 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 0.3376 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5106 0.7489 -0.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 5 1 0 4 3 1 0 6 5 1 0 7 6 3 0 8 1 1 0 9 8 3 0 M END
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RDKit 3D 22 21 0 0 0 0 0 0 0 0999 V2000 14.4946 -4.3137 2.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5989 -2.8131 1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1226 -2.3931 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6339 -2.0236 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6242 -3.1487 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1784 -2.7357 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1326 -3.8452 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9445 -4.2785 1.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -5.2806 2.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0242 -6.6617 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9033 -7.6805 1.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7835 -8.1327 3.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7169 -9.2156 3.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6063 -9.6657 4.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5002 -10.6974 5.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7413 -12.0720 4.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 -13.1264 4.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6088 -13.7878 6.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7031 -12.9789 7.6352 Si 0 0 0 0 0 4 0 0 0 0 0 0 1.9192 -14.4788 8.8410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9293 -11.8329 8.8566 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 -11.7949 7.0027 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 1 0 6 7 1 0 6 5 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 15 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 22 19 1 0 M END
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RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 5.1506 1.3200 -2.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 1.6630 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 0.4499 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8295 0.7971 1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8715 -0.4031 2.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2451 -1.0826 2.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2485 -2.2030 3.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5133 -2.9060 3.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4883 -2.3776 4.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3570 -1.3746 4.8485 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7453 -3.2130 4.0974 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 1 0 7 8 1 0 8 9 1 0 9 10 2 0 11 9 1 0 M END
8,159
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RDKit 3D 23 22 0 0 0 0 0 0 0 0999 V2000 14.1432 -16.3000 1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4243 -14.8089 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4601 -13.9014 1.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7447 -12.3954 1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5258 -11.8132 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7447 -10.2961 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5159 -9.7075 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7289 -8.1900 -1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4819 -7.6050 -2.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6951 -6.0879 -2.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4207 -5.5060 -4.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6371 -3.9896 -4.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3223 -3.4177 -5.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4595 -1.8892 -5.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8762 -1.3201 -5.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9506 -1.8202 -6.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6668 -1.5212 -8.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6868 -0.0389 -8.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2542 0.8149 -7.6886 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0067 0.2077 -9.4816 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9753 1.5857 -9.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2379 1.8741 -10.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6925 1.7188 -10.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 15 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 19 2 0 20 18 1 0 21 20 1 0 22 21 1 0 23 21 1 0 M END
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RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 3.3743 2.1444 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6686 0.9066 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 0.4411 -1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 -0.0769 -1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1092 -0.5963 -2.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5519 -1.1177 -2.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0162 -1.6392 -4.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4617 -2.1509 -4.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9158 -2.6748 -5.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3510 -3.1909 -5.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0450 -3.2098 -4.5627 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8764 -3.6777 -6.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 5 6 1 0 5 4 1 0 7 8 1 0 7 6 1 0 9 8 1 0 10 9 1 0 10 11 2 0 12 10 1 0 M END
8,163
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RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 1.9213 0.4876 1.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 0.6118 1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8458 -0.6082 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2924 -0.4890 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7688 -1.7141 -1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2115 -1.5799 -1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6637 -2.8156 -2.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9844 -2.6340 -2.8892 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0286 -2.9056 -2.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9800 -3.2849 -0.9462 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 9 1 0 9 10 2 0 M END
8,169
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RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 4.6567 -3.0846 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 -1.6020 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9931 -0.7672 1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6054 0.7187 1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2345 1.5788 2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7476 1.7295 2.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1894 2.6091 3.2572 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5951 2.8072 3.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8980 3.6285 4.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4669 2.9583 5.6947 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 1 0 6 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M END
8,170
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RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 1.2608 1.8909 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 1.5941 -1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6538 1.2493 -1.5571 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2846 0.8276 -2.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7362 0.5015 -2.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4397 1.6976 -2.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8120 1.4957 -1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4373 2.8771 -1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3046 3.6076 -2.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 0.7659 0.5156 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 2 3 1 0 2 1 1 0 4 5 1 0 4 3 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 8 1 0 M END
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RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 0.8534 -5.4812 1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 -4.0280 1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8382 -3.9008 1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 -2.4485 1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 -2.3341 1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3927 -0.8989 1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8693 0.0776 2.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3020 -0.2736 4.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8910 0.7592 5.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 0.9648 5.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4648 -0.6592 6.0474 Br 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 6 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END
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RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 6.2565 -3.6354 4.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0478 -3.6896 2.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0788 -2.6493 2.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6026 -1.2095 1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6878 -0.3458 3.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 1.1169 2.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1389 1.9897 4.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5593 3.4464 3.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5236 4.2810 3.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9563 5.7257 2.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1123 5.7230 2.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 1 0 6 5 1 0 6 7 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 M END
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RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 2.3519 -3.9101 -4.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -3.6436 -2.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2685 -3.5548 -1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 -3.2936 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1514 -3.2689 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 -2.1036 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -2.0639 1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2203 -0.9041 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3400 -0.9250 2.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1514 -0.3237 3.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1479 0.2348 3.6360 O 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 6 5 1 0 6 7 1 0 8 7 1 0 8 9 1 0 9 10 1 0 10 11 2 0 M END
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RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 4.1304 -0.4543 -2.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1171 -0.4264 -1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0106 -1.6561 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9963 -1.6359 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8888 -2.8729 1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9158 -2.9262 2.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7501 -1.8238 3.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6732 -1.9709 4.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1674 -1.7751 4.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0760 -1.8809 5.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2983 -3.2593 6.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9455 -4.4304 5.7336 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 1 0 7 8 1 0 9 8 1 0 9 10 1 0 10 11 1 0 12 11 2 0 M END
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RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 3.0656 -2.1470 2.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -0.6711 2.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5094 -0.4032 1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9155 1.0717 1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9604 1.3391 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3740 2.8141 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3483 3.1352 -0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7194 2.4382 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5639 2.8135 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9923 2.2420 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0731 0.7119 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4789 0.1555 1.7125 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 8 1 0 7 6 1 0 8 9 1 0 10 9 1 0 10 11 1 0 11 12 1 0 M END
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RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.4689 -0.0176 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 0.9384 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7055 1.0391 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2287 0.8855 1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0802 1.9880 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5774 1.8516 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4321 2.9421 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9293 2.9361 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7196 1.6870 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8393 0.5568 1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8070 0.8636 2.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1160 0.9985 1.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 5 6 1 0 5 4 1 0 7 8 1 0 7 6 1 0 9 8 1 0 9 10 1 0 10 11 1 0 12 11 1 0 M END
8,185
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RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 10.0854 -2.2084 -5.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1699 -1.2068 -7.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9003 -0.3703 -7.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6204 0.7165 -6.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2831 0.1233 -4.9665 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1229 1.0493 -3.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 0.2738 -2.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9778 -0.5161 -2.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9907 0.1950 -1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0229 -0.8058 -1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1457 -0.1461 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1768 -1.1524 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END
8,188
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COCCOCCOCCOC
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 10.7093 -3.4767 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6170 -2.7964 -1.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0112 -1.6701 -2.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7758 -0.9379 -2.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1035 -0.2145 -1.6998 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1023 -0.9371 -0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7373 -0.7457 -1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7805 -1.4175 -0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -1.4801 -1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6826 -0.1925 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -0.3945 -1.7002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5471 0.7254 -1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 1 0 5 6 1 0 7 6 1 0 7 8 1 0 9 10 1 0 9 8 1 0 11 12 1 0 11 10 1 0 M END
8,189
1.083406
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CCOCCOCCOCCO
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 0.6658 -1.5041 -1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1007 -2.0031 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9585 -0.8721 -1.1599 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -1.1754 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8687 -1.5099 -2.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 -1.7584 -2.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8817 -2.0674 -3.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3583 -2.3018 -3.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9895 -2.6115 -4.5994 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3866 -2.8468 -4.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9204 -3.0058 -5.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6832 -1.8415 -6.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 5 6 1 0 5 4 1 0 7 8 1 0 7 6 1 0 9 10 1 0 9 8 1 0 11 10 1 0 12 11 1 0 M END
8,190
-1.056942
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CCCCCSSCCCCC
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.7274 -1.2251 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 -1.8930 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2997 -1.2545 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5753 0.1838 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8700 0.7442 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2515 2.4841 -0.1257 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6845 2.3354 1.9081 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5059 1.9990 1.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3996 3.1610 1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3660 4.3789 2.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2864 5.5155 1.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2612 6.7282 2.9045 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 5 6 1 0 5 4 1 0 6 7 1 0 7 8 1 0 9 8 1 0 9 10 1 0 11 10 1 0 11 12 1 0 M END
8,191
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RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 5.7104 3.2860 -4.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3629 2.6235 -4.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4420 1.1087 -4.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 0.7232 -2.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1899 -0.7797 -2.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3269 -1.6332 -3.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 -1.8162 -4.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1345 -2.5325 -5.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2692 -2.8003 -6.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0183 -3.3962 -7.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 -4.7744 -6.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 -5.8972 -6.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9887 -6.2528 -8.6753 Cl 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 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 11 1 0 10 9 1 0 12 11 1 0 13 12 1 0 M END
8,192
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CCCCCCCCCCCCO
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 5.5070 0.2466 7.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 0.1754 5.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 1.3961 4.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0080 1.3397 3.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3988 2.5518 2.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7181 2.4268 1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0029 2.3373 2.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2753 2.3332 1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5664 2.2302 2.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8666 2.2993 1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0754 1.1728 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1365 -0.2288 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2078 -0.2681 2.1268 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 7 1 0 8 9 1 0 8 7 1 0 10 9 1 0 11 12 1 0 11 10 1 0 12 13 1 0 M END
8,193
-0.802141
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CCCCCCCCCCCC=O
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 5.3422 2.9118 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0518 2.1292 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1057 0.6222 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 -0.3114 1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0782 -0.1481 1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5974 -1.2557 2.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9422 -1.2724 3.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5543 -2.2866 4.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3334 -3.7577 4.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9070 -4.7334 5.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6865 -6.2154 5.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2269 -6.6081 5.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6124 -7.1409 4.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 8 1 0 9 10 1 0 11 12 1 0 11 10 1 0 13 12 2 0 M END
8,194
1.671007
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RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 3.5917 2.3717 4.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 1.5858 3.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 0.1042 3.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8545 -0.1926 2.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3197 0.2755 2.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1434 -0.2929 3.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3093 -1.8201 3.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2782 -2.3775 4.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8081 -2.1920 5.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6910 -2.9048 6.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1309 -2.3782 7.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3252 -1.2391 8.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6135 0.4114 7.7171 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 1 0 5 6 1 0 7 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 12 1 0 M END
8,195
0.898512
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NCCNCCNCCNCCN
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 -0.6049 0.7621 5.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 -0.0367 4.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.8272 3.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1702 0.1876 2.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3271 -0.8217 2.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 -0.1643 2.9203 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6414 -1.0682 3.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8261 -0.3115 3.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9329 -1.2261 4.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2097 -0.6055 4.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2579 0.2038 5.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6246 0.6859 5.9311 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1311 -0.1052 6.6223 N 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END
8,197
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CCCCCCOCCCCCC
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 5.7042 -5.4160 -2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0784 -5.1536 -0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3409 -4.2926 -0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8037 -4.0650 0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8380 -3.2293 1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3731 -2.9645 2.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4195 -2.2005 3.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8254 -1.8897 4.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7163 -1.1010 5.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4076 -1.8860 5.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 -1.0812 6.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9799 -1.8595 6.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 -1.0526 7.3135 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 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END
8,198
0.846015
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