73707426 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 8 8 6 6 6 6 6 6 6 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 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 26 72 27 73 4 5 8 11 6 9 30 7 10 31 7 32 33 34 35 12 36 37 14 15 38 13 16 39 40 41 13 42 43 44 45 17 46 47 48 49 50 19 51 18 52 53 20 54 55 21 56 24 25 57 22 23 26 58 59 27 29 60 61 62 63 64 65 28 66 28 67 68 69 70 71 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 8 11 1 1 4 3 6 9 30 1 1 5 3 10 7 31 2 1 9 4 14 15 38 1 1 26 1 28 22 66 2 1 27 2 28 23 67 2 1 10 5 13 16 51 19 2 1 19 16 56 21 22 23 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 7.5076 5.5734 -1.6513 -2.6138 -0.5044 -1.6788 -0.2737 -2.2061 -3.7445 0.607 -1.2083 -1.1034 0.1338 -4.6801 -4.5633 1.8878 -5.3112 -6.1905 2.9235 -6.9105 4.2064 5.2719 4.6818 -5.8774 -7.8079 6.4914 5.9278 7.0213 4.0913 -3.0386 -0.8897 -2.0144 -1.6436 0.3821 0.1777 -2.9818 -2.629 -3.34 -0.9196 -2.0118 -0.3488 -1.5148 -0.7988 0.8669 -0.1352 -4.1886 -5.4976 -4.8839 -5.4568 -3.9834 2.1351 -5.9408 -4.5512 -5.5742 -6.9499 2.6974 -7.5425 4.8872 5.5819 -5.1404 -6.3663 -5.3451 -7.2257 -8.3297 -8.5645 6.2261 6.3259 7.8608 7.4301 4.4812 3.2434 8.2738 6.3796 -2.3264 0.8102 0.5811 1.6078 0.6171 2.7336 2.1139 -0.8563 2.1227 -0.3241 1.0322 -1.8773 -1.7549 0.9976 3.1703 0.028 0.1906 -0.9694 -0.9105 -1.7796 -0.5584 -1.5742 0.8158 -2.402 -2.8744 -1.4492 0.9911 -0.011 1.8558 1.1619 0.2364 3.1133 3.5831 2.5465 2.3192 -0.9939 -1.1399 2.6262 2.0878 0.8954 0.4625 -2.8901 -1.763 -2.4635 -2.122 0.3621 1.4629 2.8092 3.4589 4.0854 1.0592 0.8501 -0.2075 -1.6485 -0.5627 -1.9611 -1.0974 -2.6006 -1.4432 -2.9979 -3.0605 -1.6387 -3.6 -3.414 -2.4425 -1.7644 2.0081 0.0514 0.2368 2.8623 1.7458 -2.234 0.9333 -0.3114 1.9306 -0.3749 0.2703 0.6653 0.7689 0.8821 -0.4398 -0.6089 0.2877 -1.7905 -0.7731 0.1313 -1.1018 0.1552 0.1086 0.0373 -0.4485 -0.2452 0.6461 -0.4247 -0.7526 -0.2784 1.5901 0.0685 0.1636 0.5589 0.1747 -0.8894 1.1804 1.6264 1.7406 0.0774 0.1182 1.8584 -1.1896 0.5311 -1.4956 -1.8209 -2.5215 -2.1573 -0.6836 -1.8205 -0.2508 1.1313 -1.838 -1.6708 1.1378 -0.4092 0.3151 0.316 0.646 0.7054 -1.0523 -1.1292 -0.3661 1.2283 -0.6938 -1.7987 1.0409 2.3168 2.1654 -0.5095 0.8658 -0.5947 1.1801 0.4616 0.8783 -0.8138 -0.7711 -1.5575 0.2802 2.4602 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0464AFA200000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 83.0534 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.806 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18194966236462346451 10076449 9 18272376411664065571 11135926 11 18260825970018348975 11672396 43 18342185423536712142 12166972 35 18187087252196727780 12236239 1 18337108969550046548 13533116 47 18059570240614934086 13631057 29 18334293172158949555 13782708 43 18260830392773912482 15064986 266 18411990148165787556 18335252 98 18341334474197465506 18608769 82 18341610447068193755 19611394 137 18410298050978289707 21130935 74 18338796707230201762 21236236 1 18412827963231025761 21267235 1 18413111658442162382 22149856 69 18200888326569561963 23522609 53 14620230930906124952 23559900 14 18202272599193535176 23569917 315 18335706014299507298 23569943 247 17756422669845347394 3383291 50 18408882966439042819 34797466 226 17203612606081328860 3545911 37 18342736296131332396 4258327 124 17169289202835551046 484989 97 18412829088127309624 5104073 3 18270399382356781683 58083652 198 16200137808068331721 59755656 520 17894630322992890826 6328613 192 9223231845202138511 9996256 80 18409730655485634358 999808 66 18410296930529927683 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 585.07 20.73 3.16 1.16 7.16 0.43 0.08 -12.97 2.2 -4.34 0.36 -0.19 0.14 1.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1199.698 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 338.1 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 2 3 16 22 19 13 12 7 10 20 15 8 21 14 1 17 11 9 5 18 4 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.14 23 -0.14 26 0.28 27 0.42 29 -0.3 5 0.14 51 0.15 56 0.15 70 0.15 71 0.15 72 0.4 73 0.4 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 24 25 hydrophobe 5 3 4 5 6 7 rings 5 9 14 17 18 20 hydrophobe 6 21 22 23 26 27 28 rings 6 3 5 8 10 12 13 rings 29 6 6 0 2 2 0 0 1 1