54687510 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 8 8 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 2 3 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16 17 17 17 8 32 7 4 5 7 6 9 10 18 19 8 12 11 11 14 20 13 21 22 15 23 16 17 15 24 25 26 27 28 29 30 31 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 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 3.6431 -0.7523 -0.2482 0.725 -1.593 2.0255 0.043 2.3524 0.4044 -2.3343 1.4243 2.9545 -3.663 1.3452 2.6176 -4.5965 -4.3476 -1.531 -2.0973 -0.5699 -1.7414 1.6545 3.9613 1.0806 3.3518 -5.0002 -5.4367 -4.1387 -5.0367 -4.9135 -3.6283 3.7211 1.5448 2.8461 0.575 -0.4673 0.2296 -0.1428 1.9111 1.27 -1.814 -0.4167 2.2186 -1.1797 -0.4217 -2.8254 -2.5091 0.2749 -1.0934 -0.4222 1.1443 -2.1292 -0.948 3.2616 -0.9645 -3.8589 -3.2942 1.1804 -0.3838 0.554 -1.8647 -0.3613 -1.5736 2.5051 -0.7516 0.3239 0.5005 0.3359 0.9546 -0.1044 0.2245 -0.3546 0.5909 -0.1715 -0.2137 -0.3058 -0.392 0.4011 -0.0517 0.5623 -1.5485 1.8322 1.2802 0.9499 -0.915 -0.4067 -0.6571 0.6042 -0.2064 0.0974 0.8097 1.5142 -1.1901 -2.1334 -2.22 -0.8866 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342771600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 45.3802 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.394 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18202003235444753934 10756046 5 18263927622566801788 10967382 1 18409736174734764234 10980938 120 18410005563615501047 10989021 7 18338520711861296138 11471102 20 18408322198496980893 11578080 2 17701513178964613065 116883 192 18125439700910884973 12553582 1 18266739087011266563 12730499 353 18190180273158334995 13083527 12 18191843696527376890 13140716 1 18336548338847362490 14251717 144 18409724088649502335 14576447 43 18200867508694441791 15442244 35 18268151942388789937 15757776 16 18342737450654628252 16945 1 18336282166817807258 18186145 218 17458345213229823691 19422 9 18201999932793873751 20645477 70 18335135393422887271 21452121 199 18192127335866937354 21501502 16 18266750077663531656 21634736 98 18266181629967121206 22112679 90 17916598539672256097 221490 88 18335709398459007675 22289505 5 18262785290795384965 2255824 54 18411701027635736583 2334 1 18049173455724823170 23388829 49 18339360743324727346 23402539 116 18342740771139231724 23419403 2 17322614874899438968 23598291 2 18273494559793307391 238 59 18120919866539607999 25 1 18261956357342634827 257057 1 17830163619946967338 266924 87 18408321060320903820 2748010 2 17762075619573220592 3060560 45 18264760146179194029 543358 83 18339080385292753537 6338986 31 18121489168232643347 7364860 26 18412544301630677834 7471813 234 18266161860407010414 77492 1 17917438622548609739 81228 2 17617082612885205419 8272917 22 18410301302421207887 84936 182 18058448888345696697 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 333.13 6.85 2.99 0.94 7.81 0.14 0.15 -1.49 1.94 -2.45 -0.1 0.67 -0.14 -0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 706.043 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 185.9 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 9 4 10 3 5 6 2 8 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.53 10 -0.29 11 -0.14 12 -0.15 13 -0.28 14 -0.15 15 -0.15 16 0.14 17 0.14 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.48 32 0.45 4 0.12 5 0.44 6 0.03 7 0.62 8 0.05 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 donor 1 2 acceptor 3 13 16 17 hydrophobe 6 3 4 6 7 8 11 rings 6 4 6 9 12 14 15 rings 17 0 0 0 0 0 0 0 1 3