70547577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 14 14 14 15 15 15 17 17 17 18 18 18 8 9 11 13 36 16 37 16 7 8 11 9 12 16 10 19 14 15 11 13 20 17 21 22 18 23 24 25 26 27 28 29 30 31 32 33 34 35 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 9 12 16 1 1 8 1 6 10 19 1 1 10 8 13 11 20 2 1 13 3 10 18 23 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 -0.0767 1.1908 4.0656 -3.2726 -1.4234 0.1099 -1.3038 0.8412 -1.4186 2.0358 1.1164 -1.877 3.3197 -1.1437 -2.7697 -1.9727 -1.6022 4.181 0.9928 2.267 -2.9496 -1.4014 3.1022 -1.1178 -1.9361 -0.1926 -2.8203 -2.9657 -3.5919 -2.1621 -1.9277 -0.5496 4.469 5.1087 3.6491 4.8731 -3.7239 -2.254 1.8304 0.9581 0.4738 -0.267 0.3258 0.1976 -0.9036 -1.1305 -0.3319 0.8581 1.4358 0.0263 -0.9586 -1.84 0.0983 2.6916 -1.2103 -1.0357 -0.8812 1.3432 1.5782 0.5083 -1.9256 -0.3729 -0.4544 -2.7512 -2.1378 -1.1928 2.7236 3.5634 2.8525 -1.672 -0.9423 -1.9571 1.1769 0.4171 0.2227 1.1984 0.2305 -1.2113 -2.3191 -0.2738 0.0648 -0.612 0.8764 0.1623 0.4813 0.7591 -0.551 2.3816 0.7083 -1.2904 -0.0428 -0.7849 -1.6871 1.0884 0.9665 1.7365 -1.5113 2.8992 2.8612 2.5808 1.3169 -0.3275 1.034 -0.9821 0.5368 -0.2821 0.1661 -1.3016 -1.3823 -0.2651 -2.0803 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434787900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 57.9674 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 54.75 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18055341445268380718 10863032 1 17604139342339015443 10948715 1 18126011455489468073 12138202 97 18040709256026217327 12173636 292 18335431136027631028 12423570 1 11233564882501687803 12592029 89 17416974924003482191 12932764 1 17346883364493793600 13024252 1 12107788527498020391 13296908 3 18410020944384082866 14817 1 17549036217864825881 15534591 1 18198345048457773001 15852999 172 17677040261642609455 16945 1 18339070502330198145 18186145 218 18260834761420290854 18534176 82 18113344102068478734 19868273 293 17095517388043509526 200 152 16989120950489868335 20112054 60 18409448098535737776 20510252 161 18336834177162458682 22802520 49 18342455975767815720 23402539 116 18410852157757247343 23419403 2 17755290520501677143 23493267 7 17896051966152985682 23526113 38 18202276970947795192 23557571 272 17895479253760213980 23559900 14 18409165494578798730 25 1 18119806915573884949 2748010 2 18194955464430614945 298252 57 17485640460377138337 3286 77 18198918087252521003 4175511 318 17312825952873567982 5845 1 11288299645005993139 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 345.82 5.32 2.22 1.58 6.04 0.32 -0.08 -0.06 -1.06 -1.08 0.58 -0.95 -0.17 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 709.327 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 204 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 9 6 7 5 11 2 4 8 10 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 15 1 -0.45 10 0.05 11 0.58 13 0.28 16 0.66 2 -0.57 3 -0.68 36 0.4 37 0.5 4 -0.65 5 -0.57 6 -0.59 7 0.36 8 0.44 9 0.23 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 16 anion 3 9 14 15 hydrophobe 4 6 8 10 11 rings 7 1 6 7 8 9 10 11 rings 18 4 3 1 0 0 0 0 1 2