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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 74 75 76 77 -3.3824 1.3818 5.691 7.4884 -5.5292 3.4858 -4.9399 -6.8458 -5.6285 -3.4269 -6.697 -5.7621 -2.788 -8.0621 -4.5514 -1.2866 -7.9226 2.7115 3.3214 4.5957 4.5098 1.4817 -2.21 2.7905 3.2594 0.1929 5.5354 5.3158 4.1443 -1.2079 -2.0108 -0.0065 -0.8092 2.473 2.5924 1.9576 2.0768 6.3018 1.7595 -5.1103 -5.3949 -7.4431 -7.4302 -4.7576 -6.4877 -2.985 -3.1776 -6.1385 -6.1288 -6.6771 -5.8326 -2.9824 -3.2376 -8.6315 -8.6383 -4.6694 -4.4954 -0.8009 -0.85 -1.058 -7.3892 -8.9102 -7.3746 5.2286 2.371 6.4049 3.9906 -1.3563 -2.752 0.7503 -0.669 2.6169 2.8412 1.7092 1.9239 1.3579 6.3199 1.8754 0.2441 -4.9008 -3.4946 -0.8417 -0.6988 -2.0602 -1.1306 0.1946 -1.9017 -1.7533 1.5676 -3.1723 -2.0437 1.8971 -3.0102 -2.6963 0.4315 1.4602 -0.3829 0.9481 0.4804 1.5393 2.7924 -1.9716 0.8499 -1.4235 -2.654 -2.9513 0.8999 1.8339 0.5552 1.4893 3.347 3.5318 4.6411 4.8259 -3.6979 5.3805 -2.9244 -2.3133 -0.2212 -1.7857 0.2209 0.015 -1.6736 -1.0772 -1.0699 -2.6887 1.6667 2.3096 -4.016 -3.4187 -1.1125 -2.7067 2.9058 1.1833 -2.7898 -3.9315 -2.1976 -3.6494 -2.892 -2.0472 1.4871 -2.1373 -1.1945 -3.9426 0.6689 2.3582 0.0455 1.7412 2.7845 3.1234 5.0725 5.4023 6.3879 -5.6286 -1.0528 2.6723 -0.2779 -0.4279 -0.7279 0.5787 -1.286 -0.1563 -1.7485 -1.4266 1.2308 -1.0976 -1.9884 1.8554 -0.2349 -2.1646 3.2216 0.7127 0.0278 -0.1983 -0.5472 1.4528 -0.449 -0.0482 1.1022 0.7892 -0.4613 0.0451 0.8545 -1.1786 0.8999 -0.5597 1.5189 -1.2881 1.1178 -1.362 1.0438 -0.2455 -0.1961 -0.6349 -2.2531 -0.0317 -0.8165 -2.4111 -2.4091 -0.4485 -2.0998 1.8834 1.1908 -0.5061 -1.9034 -1.3161 -2.9574 1.9576 1.1997 0.1778 0.5963 -1.2085 -2.5627 -2.8616 3.1491 3.6507 3.9121 -1.1503 1.6991 -1.0695 1.2641 -2.2298 1.4957 -1.1495 2.5668 -2.2076 2.0945 -2.3273 1.9515 -0.2536 -0.4701 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 012D6DB800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.0194 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.126 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 18124025990871533799 10554248 39 12685082670871097833 117089 54 18338522915211836398 11756154 67 18269271271138101310 131258 43 18343030961069017252 13726171 33 17198277946971830673 13782708 43 18113617859162973705 17686467 74 18200016341478116530 19319366 153 17479153707124770062 20775438 99 18120352509516944775 23522609 53 17628378244616429313 23559900 14 18341035381270460773 249057 3 18266167341302556877 4144715 1 18261949653390238109 44317340 157 18336265760444338713 5912855 24 17909266124576707519 70251023 43 18408323306356658544 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 769.16 19 6.8 2.09 25.52 2.54 -0.79 -22.62 -4.49 -11.13 0.85 3.94 -0.98 1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1641.114 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 429.2 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 2 12 36 30 34 40 19 43 22 39 37 26 29 4 31 18 17 38 28 44 15 33 35 3 32 41 14 1 20 9 6 16 42 13 24 27 7 21 11 23 8 10 5 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.36 15 0.28 18 -0.24 19 -0.05 2 -0.57 20 -0.2 21 -0.15 22 0.57 23 0.08 24 0.05 25 -0.18 26 0.09 27 -0.11 28 0.01 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.71 39 -0.15 4 -0.57 5 -0.81 6 0.33 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.27 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.5 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 16 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 3 3 4 38 anion 5 6 18 19 20 21 rings 6 23 26 30 31 32 33 rings 6 24 34 35 36 37 39 rings 6 6 20 25 27 28 29 rings 39 0 0 0 0 0 0 0 1 1