20618441 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 38 39 40 41 42 43 16 8 8 7 7 6 6 6 6 6 6 6 6 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 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 19 20 11 37 11 6 9 10 19 21 7 11 26 8 27 28 9 29 30 31 32 12 13 14 33 15 34 16 35 16 36 17 18 38 19 39 21 22 23 24 40 25 41 25 42 43 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 6 4 7 11 26 3 1 17 16 38 18 39 19 2 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 38 39 40 41 42 43 -4.2078 5.6073 5.2401 4.5033 -4.0774 5.313 6.6989 6.7587 5.3324 3.122 5.3756 2.399 2.4507 1.0044 1.0562 0.333 -1.121 -1.9207 -3.353 -5.6958 -5.4236 -7.0095 -6.5063 -8.0627 -7.8166 4.9289 7.5201 6.7618 7.019 7.4942 5.2188 5.0987 2.8768 2.9733 0.4878 0.5498 5.6528 -1.5724 -1.4765 -7.2092 -6.3255 -9.0872 -8.6484 -1.8032 -2.7949 -1.4836 0.5989 0.7725 -0.4961 0.1243 1.2002 1.7409 0.6289 -1.6122 -0.5011 1.7887 -0.4709 1.8189 0.6891 0.7205 -0.373 -0.322 -0.9324 0.4388 -1.4271 1.3447 -0.5092 0.8592 -0.8569 -0.5936 0.594 0.7534 1.9791 2.5552 2.1097 -1.4241 2.6915 -1.3674 2.7317 -3.5397 1.7106 -1.3638 -2.4941 2.4157 -0.8712 1.5582 0.0056 -0.2669 1.5612 -0.1078 -0.0304 -0.6425 -0.8328 0.2412 0.2793 -0.1041 0.3534 -0.4866 0.2825 -0.4825 0.2865 -0.096 -0.0914 -0.0609 -0.0317 0.0262 0.0026 0.0608 0.0142 0.0715 0.0485 -1.6035 -0.7428 -1.8222 1.2081 0.0204 -0.4458 1.2838 -0.799 0.584 -0.8117 0.5913 0.3699 -0.0972 -0.0234 0.0788 -0.0034 0.0981 0.0573 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013A9CC900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.2775 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.799 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18338798914938850309 10299344 5 18260550026204712743 10411042 1 18196092137265715190 11315181 36 18060706113504280081 11524674 6 17203608207776381703 117089 54 17626962881004600446 11719270 70 17917993862556206871 11991303 11 13334747842210702945 12166972 35 18409169939411748169 12236239 1 18412263939272029849 12516196 113 18273215308913609585 13533116 47 18187643562378440794 13685833 64 18410013243022216557 13885169 127 18410856551794036789 14170010 4 18411419540006641804 14251764 18 18410855473582749997 14251764 46 17167581605031699549 14347424 109 18272083890627471288 14933364 13 18411138047886738429 15183329 4 18411703170987869897 15352257 5 18333731321036946667 15461852 350 16845288367932609893 15849732 13 18059858384842548997 19841028 212 18335700486903126170 20281389 69 18408040706604573965 21130935 74 18342176661318144483 21267235 1 18343590645955672213 21315763 28 18413108390388748973 21792934 111 18271795792864171712 23516275 137 18264226732674800235 23522609 53 18119278153497707029 23536379 177 18409730668760855009 23559900 14 18341325699932928897 23569943 247 17532643538724402187 255183 451 18126857002403454310 3004659 81 18408605868091385432 335352 9 18413108390024778469 34797466 226 16128381497496775744 3545911 37 18413671327351851245 397830 11 14691709078169245423 4073 2 18042689583678273506 4340502 62 17676200295848191714 465052 167 18343585131892676774 59755656 215 18411140221124333663 59755656 520 17894345614639074955 6441014 3 17045992919324589982 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 496.64 24.89 1.99 0.76 18.37 0.56 0.08 2.64 0.52 -1.74 0.22 -0.75 0.13 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1078.314 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 8 11 2 10 7 5 3 4 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.08 10 0.1 11 0.66 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.03 17 -0.18 18 -0.11 19 0.33 2 -0.65 20 0.04 21 0.23 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 0.43 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 11 anion 5 1 5 19 20 21 rings 5 4 6 7 8 9 rings 6 10 12 13 14 15 16 rings 6 20 21 22 23 24 25 rings 25 1 0 1 1 1 0 0 1 1