
. Cont. 120.0000 N(10)-C(8)-S (7) 120.0000 N(9)-C(8)-S (7) 120.0000 C(8)-S(7)-C(6) 120.0000 H(52)-C(6)-H (51) 109.5200 H(52)-C(6)-S (7) 109.4618 H(52)-C(6)-C (5) 109.4618 H(51)-C(6)-S (7) 109.4418 H(51)-C(6)-C (5) 109.4418 S(7)-C(6)-C (5) 109.5000 H(50) Table S2 . Optimized geometrical parameters at Semi-empirical PM3. 1.3000 C(13)-N(14)
1.3000 C(12)-C(13)
1.2808 C(11)-C(12)
1.3370 C(7)-C(11)
1.3370 C(6)-C(10)
1.3340 C(9)-C(10) 0.9982
Pharmaceuticals 2013, 6 Table S2 . Cont. (17) 1.5000
S4
1.3000 C(13)-N (14) 1.3000 C(12)-C (13) 1.2808 C(11)-C (12) 1.3370 C(7)-C (11) 1.3370 C(6)-C (10) 1.3340 C(9)-C(10) 0.9982 (9) 122.3986 N(14)-C(8)-C (7) 119.9987 C(9)-C(8)-C (7) 117.6000 C(11)-C(7)-C (8) 119.9987 C(11)-C(7)-C (5) 122.3986
117.6000 C(10)-C(6)-N (1) 119.9988 C(10)-C(6)-C (5) 119.9988 N(1)-C(6)-C (5) 120.0000 C(7)-C(5)-C (6) 115.0000 C(7)-C(5)-C (4) 124.9984
120.0000
122.3986 N(14)-C(8)-C (7) 119.9987 C(9)-C(8)-C (7) 117.6000 C(11)-C(7)-C (8) 119.9987 C(11)-C(7)-C (5) 122.3986
117.6000 C(10)-C(6)-N (1) 119.9988 C(10)-C(6)-C (5) 119.9988 (7) 

{'paper_id': '5934500', 'title': 'In Vivo Anti-Leukemia, Quantum Chemical Calculations and ADMET Investigations of Some Quaternary and Isothiouronium Surfactants', 's2_url': 'https://api.semanticscholar.org/CorpusID:5934500', 'source': 'S2ORC'}