2217708 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 8 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 13 14 15 18 18 19 19 19 20 21 21 22 22 23 9 20 23 16 17 7 9 16 16 17 30 11 12 13 14 15 10 17 18 14 24 15 25 19 26 27 28 29 20 31 32 33 34 21 22 35 23 36 37 2 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 10 9 17 18 31 20 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 -0.1109 4.702 -1.1337 3.2398 -0.7218 1.0095 -2.1336 -4.8375 0.1913 1.6238 -2.536 -3.0633 -6.2897 -3.8945 -4.4218 -0.3563 2.062 2.5654 -6.7685 3.9953 4.7823 6.0992 5.9972 -1.8589 -2.7991 -6.4976 -6.8788 -4.2072 -5.1461 1.2686 2.2608 -6.6161 -7.8364 -6.2296 4.4714 7.009 6.7135 1.7272 0.8735 -2.8428 -1.6106 -0.53 -2.1629 -0.2078 0.4112 0.545 0.1415 0.9927 -1.1032 0.7432 1.3041 -0.7926 -1.9022 -1.2681 1.0961 1.4994 0.9256 0.799 0.655 0.7067 1.6851 -2.0094 1.342 -0.1753 2.2375 -1.4865 -3.1459 2.1406 0.9081 1.7243 2.4454 0.8057 0.5287 0.6434 0.2277 1.1287 -0.2651 0.1034 -0.039 0.0474 -0.102 -0.2215 0.065 0.0391 -0.6709 0.4084 -0.2862 -0.7305 0.3477 -0.0765 0.0707 -0.0007 0.9505 -0.0144 -1.1161 -0.6182 0.7524 -1.1587 0.9418 -1.1818 -0.4017 -1.1913 0.7664 0.0487 -0.0217 1.8599 0.8658 1.0695 -2.1514 -1.1871 1.5585 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0021D6EC00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 79.2972 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17748832921123900737 10411042 1 17690561879854093702 106641 1 13262688062087044300 10906281 52 18335718121642437641 11089746 13 17704348892282195009 11315181 36 13470687078901804197 11646440 116 18202009857946499513 11796584 16 14405182880568669812 12166972 35 11746943087569861895 12236239 1 17632856404650669605 12403259 415 18199749309447676600 12788726 201 17845939520040507305 12838862 33 18339060653696472813 13140716 1 18194678409307762784 13533116 47 18060138687857592334 13685833 64 9727630618316398949 14251764 18 18408323290099110753 14790565 3 18411704257462043417 15099037 51 18411982498507507476 15183329 4 15554455080376134780 15196674 1 18409729551990515967 15475509 35 16154545359989769330 1601671 61 18335137600635222324 17980427 23 17676494994612794103 19784866 170 18260267443363758093 20621476 66 18335423521499111924 21033648 29 18272079556562644192 21150785 3 16559026100172115525 21236236 1 18339921632031943903 21279426 13 18269558239256449756 21421861 104 17822557323476920018 22182313 1 18198647551478801326 22224240 67 18408603674043423353 23198884 109 16559034887537844997 23402539 116 18271519892084974724 23559900 14 18201441437233273600 25147074 1 18339060653844445287 2838139 119 18335127704930332869 293599 30 18411982464052641599 3004659 81 18333452024510384430 335352 9 18411136957349953084 34934 24 18411132554439106394 350125 39 18408886235267571389 3545911 37 18408323280617976845 4072396 5 18409719656759996906 4073 2 17967540094218593450 4093350 32 17417537908232187239 4340502 62 18410572877429677676 5104073 3 18187931604365019385 5385378 56 18338519638188349339 542803 24 17531245080176694612 5486654 2 18411984671476129165 5758199 1 18342460327234136553 59682541 52 17202780219632934668 59755656 215 18412831257613529390 59755656 520 18411412925646197719 6669772 16 18130793334896922918 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 439.89 15.32 2.03 0.85 2.04 1.27 0.02 -8.03 1.25 0.49 -0.02 -0.23 -0.22 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 966.115 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 235.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 7 8 4 9 2 6 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.57 10 0.03 11 -0.15 12 -0.15 13 0.14 14 -0.15 15 -0.15 16 0.69 17 0.62 18 -0.11 2 -0.28 20 0.09 21 -0.15 22 -0.15 23 -0.01 24 0.15 25 0.15 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.12 8 -0.14 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 2 20 21 22 23 rings 6 5 6 9 10 16 17 rings 6 7 8 11 12 14 15 rings 23 0 0 0 1 1 0 0 1 3