10019039 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 8 8 7 7 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 18 18 18 19 20 20 21 21 22 23 24 24 24 15 22 24 5 13 18 5 15 17 6 7 9 11 14 8 10 25 12 16 26 10 27 28 29 30 15 31 32 13 33 34 35 36 19 37 17 20 21 19 38 39 40 23 41 22 42 23 43 44 45 46 2 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 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 5 3 4 6 7 3 1 6 5 9 11 14 1 1 7 5 8 10 25 1 1 8 7 12 16 26 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 0.2614 4.6785 -1.7958 -0.1798 -1.3938 -2.3875 -1.2112 -0.0238 -2.1211 -1.1346 -1.963 -0.4239 -0.8671 -3.8286 -0.4757 1.2218 1.1189 -3.1815 -4.1833 2.4844 2.2948 3.546 3.6417 5.9233 -2.1017 0.1761 -3.0465 -1.7041 -0.1311 -1.4165 -2.1642 -2.4318 -1.247 0.4071 0.0205 -1.3002 -4.5971 -3.2457 -3.503 -5.2365 2.5682 2.2755 4.5798 6.7159 6.0419 6.061 3.0498 1.0154 -0.7246 0.7575 -0.0558 0.9974 -1.0297 -1.9247 1.0261 -0.1168 2.2786 -2.7232 -1.8126 0.6942 2.1138 -1.1119 0.1958 -1.2303 -0.3236 -1.6857 0.8997 0.3176 -0.9711 0.364 -1.6601 -2.6107 0.8718 1.9835 0.291 -0.6442 3.1784 2.3801 -3.4023 -3.3559 -1.3614 -2.4301 1.3254 -2.2026 -1.3889 -0.5206 -2.6943 1.9007 -1.4795 1.0623 -0.5282 0.1481 -0.738 -0.4393 -1.2987 -0.2637 -0.0444 0.4793 1.1143 0.7586 2.0154 2.3356 -0.2551 -0.5052 -1.6736 0.1771 -0.4662 0.4475 -0.0814 -1.2668 -0.6156 0.662 -0.3695 -0.1472 0.3676 -0.1926 1.2494 1.5905 2.584 2.3479 2.4965 3.2527 0.3342 -1.2409 -0.2486 -0.8409 -2.1337 -2.4712 0.6139 -0.7627 -2.3035 -0.7921 1.0588 -0.7859 0.561 -0.4812 -0.8167 0.8724 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0098E0DF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.6096 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 48.698 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18341887459816106659 10871710 139 18409449163313555405 10906281 52 18043835120576954829 10948715 1 18192430771280262529 10967382 1 18334858311944259456 11315181 36 17704077322217201144 11578080 2 17769898416929377401 12011746 2 18334296470018716572 12173636 292 17274256115557433225 12236239 1 18344145878121615059 12403814 3 18340764845728011665 12592029 89 18268433442945549643 13140716 1 18118135898460233512 13224815 77 18334859385844241648 13583140 156 15936407875367276744 13994607 96 17822871873590172470 14142880 1 18272379624537369929 14787075 74 17822013159330493315 14790565 3 18410017615173129053 15183329 4 18261123963813495678 15219462 58 17170693068182573842 15309172 13 18339933614557656938 16945 1 18115603555740589579 17349148 13 17895181200235802578 17492 54 18335406994106072679 200 152 18410289224535347554 20775438 99 15971264837372606967 23198884 109 17418385683964614960 23402539 116 18342450469661719670 23419403 2 16117040094742319941 23559900 14 17203601623348371026 2748010 2 18045786684980514684 296302 2 17312822666928050651 34934 24 18334010575388763424 4340502 62 16370725907314317561 90525 40 18271241625549164823 9709674 26 18261398780673109642 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 472.21 7.38 2.5 1.46 9.49 0.27 0.58 1.3 -1 -0.48 -0.59 -1.04 -0.22 -0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1076.092 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 242.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.57 11 0.06 13 0.27 14 -0.29 15 0.57 16 -0.14 17 0.12 18 0.41 19 -0.29 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.28 3 -0.81 37 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 5 0.57 6 0.14 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 cation 5 4 5 6 11 15 rings 5 5 6 7 9 10 rings 6 16 17 20 21 22 23 rings 6 3 5 6 14 18 19 rings 6 3 5 7 8 12 13 rings 6 4 5 7 8 16 17 rings 24 4 3 1 0 0 0 0 1 2