54698086 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 8 8 7 7 7 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 11 11 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 10 38 12 8 12 23 9 16 17 11 18 19 9 10 12 8 10 14 13 20 21 13 15 22 15 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -1.3705 -2.2935 -0.1331 -4.129 4.4746 -1.9456 0.3902 0.811 -3.4338 -1.0517 3.113 -1.4881 2.1608 1.365 2.715 -5.5433 -4.0086 5.4713 4.8964 -3.7639 -3.7028 2.4271 0.2036 1.0912 3.4155 -6.0568 -6.0634 -5.6448 -4.4142 -4.5466 -2.9673 6.4794 5.2852 5.496 5.9813 4.6476 4.441 -2.3329 2.2995 -2.3856 -1.6545 -0.0169 -0.2425 -0.0375 0.7136 -0.6166 0.1131 0.9685 0.0741 -1.4553 -0.9391 1.7206 1.402 -0.3414 1.2125 0.8085 -1.6231 -0.6681 1.0456 -1.9874 -2.6068 2.7691 2.2308 -0.4681 0.4359 -1.2923 2.0854 1.1078 1.4174 0.4029 1.4811 1.3859 -1.704 -2.2023 -2.0921 2.3973 -0.6385 -0.2996 -0.1574 0.6275 0.277 -0.4735 -0.2776 -0.1361 -0.64 -0.4722 0.0959 -0.3018 0.0438 -0.2067 -0.0251 0.4163 1.4176 0.3389 0.4116 -1.34 -1.1514 0.1441 -0.0463 -0.2984 0.0142 1.3759 -0.1553 -0.1187 0.8931 2.3671 1.6854 0.48 1.1836 -0.5921 0.5425 -0.4846 1.291 -0.7052 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342A06600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 67.1193 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.545 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18410283735846724636 12236239 1 18131912654955162095 12251169 10 18412265051468092909 12390115 104 18129394699849693089 12403814 3 18113615681651679253 13140716 1 18337954622328894923 13221675 6 18335136488201509470 13551218 46 18338796715155614738 13583140 156 16805590469861144741 13675066 3 17967531276877074302 13760787 5 18260545657927593516 13862211 1 18408879629301765671 14251764 18 18412821409121644066 15196674 1 18337105674946068700 15209294 21 17917152702075227377 15238133 3 17346611758740578385 15295992 7 17560796684113482811 15375462 189 18041268903360570514 16945 1 18409157797000287983 17804303 29 18411699902591688460 1813 80 17385446505607664014 18769570 83 16128383631715467811 19141452 34 18342455971356862455 200 152 18131339834897882605 20028762 73 18199471133571261103 20261772 1 18409730668359889394 20510252 161 18271241608364287144 21029758 27 18040720255347830924 21267235 1 18336267843460863378 21501502 16 18266741479059442182 21637258 2 15647052711509826731 22182313 1 18193557757375923303 23184049 59 18409736170555886861 23402539 116 18202274815048285941 23493267 7 17168693147058349453 23559900 14 18341323462507759176 25147074 1 18194405713006549261 26918003 58 17385444336506845249 2748010 2 18193549201795794574 335352 9 18410290302561589887 350125 39 18409167696905959452 3545911 37 18410291424339272956 4340502 62 15051737503727437117 465052 167 18187374241705360539 5104073 3 18339072804701915706 542803 24 17489867146356555840 69090 78 18342451551819528174 7495541 125 14345801573731008812 8809292 202 18260265282710709426 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 364.33 10.6 1.98 0.84 1.85 0.17 -0.14 0.62 -3.12 0.1 0.14 -0.61 -0.17 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 768.918 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 206.4 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 8 6 7 2 4 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.53 10 0.05 11 0.1 12 0.62 13 -0.15 14 -0.15 15 -0.15 16 0.27 17 0.27 18 0.37 19 0.37 2 -0.57 22 0.15 23 0.37 24 0.15 25 0.15 3 -0.55 38 0.45 4 -0.81 5 -0.84 6 -0.12 7 0.03 8 0.12 9 0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 donor 1 2 acceptor 1 3 donor 1 4 cation 1 5 cation 6 3 6 7 8 10 12 rings 6 7 8 11 13 14 15 rings 19 0 0 0 0 0 0 0 1 15