68549819 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 8 8 8 8 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 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 5 6 11 33 20 34 20 7 9 8 21 22 10 15 12 13 11 23 14 24 14 16 25 17 26 27 19 28 18 29 18 30 31 20 32 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 15 7 28 19 32 20 2 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 -0.1357 -4.5533 0.4859 0.9399 -1.4254 0.5885 -1.8394 2.0403 -2.3375 -3.1652 -3.6634 2.8967 2.5333 -4.0772 -0.9061 4.2465 3.8831 4.7395 -0.6048 0.3542 0.4589 0.2131 -2.0201 -3.5102 2.5241 1.8751 -5.1089 -0.4187 4.9133 4.2669 5.7902 -1.0617 -4.0972 1.1158 1.1684 2.559 -4.492 -3.7117 0.8411 1.9036 -0.49 1.5335 1.8657 -0.7964 1.5593 2.2502 0.4727 0.2282 -1.5778 1.9059 0.1285 0.845 -2.57 -3.6231 2.9768 1.6988 2.9043 -1.8268 3.0773 -0.095 -0.0165 -1.5355 2.4634 -0.6981 0.5767 -2.6239 3.4144 -5.2149 0.6691 -0.4364 -0.9265 1.1685 0.3712 -0.3147 0.3178 -0.2328 0.1179 0.0108 -0.1888 0.603 -0.9927 -0.2423 0.5782 0.6791 -0.9167 -0.0806 -0.2866 0.1028 -0.1289 -1.3267 0.1677 -0.0319 1.2013 -1.6452 -0.4799 1.5498 1.3303 -1.5075 -0.021 -1.2695 -0.3574 -0.7188 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0415FCBB00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.5125 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.577 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17488753401429272496 11370993 70 18412543236568537100 12173636 292 18337668719536665229 12500047 106 18339641260724541712 12553582 1 16895688055997553498 12592029 89 18408611335874683187 12788726 201 17685217566052460682 138480 1 17834395618585132598 14251757 5 18049182226137641276 14844126 61 17977655743476549810 14955137 171 16756653118880726233 15006816 218 18339082566803934526 15042514 8 17975699703653510403 15375358 24 18272370918791693252 15664445 248 17336193663393700527 16752209 62 18337102496612098099 167882 2 18192425269384984317 19591789 44 18050009089062979339 20554085 129 18056733521288697633 20567600 347 18333453136089555011 212916 134 18341314665644980920 21665056 4 18336828718190531327 22849339 104 18122650476382572854 23366157 5 17970068833934695083 23402539 116 18341887519861922157 23559900 14 18272653446309827872 23728640 28 18265330805704634074 25147074 1 17986383401043841433 3298306 158 18338234860376130046 43471831 8 18408603647830598891 532947 4 18268714913563950574 5385378 56 18267029354065542313 59755656 215 18335138688015952029 6138700 20 18266464200846600022 69090 78 18340768246772677112 7364860 26 18194402182438163723 81228 2 17475793625170523643 9709674 26 18127415776841087100 9981440 41 18407758140500383971 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.11 8.19 4.57 0.9 3.25 6.88 0.01 -6.86 0.68 -1.01 -0.04 0.42 0.22 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 828.519 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 215.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 27 11 24 29 7 1 22 12 8 20 19 30 9 14 26 25 23 18 3 16 13 17 4 5 21 28 6 15 31 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.53 20 0.71 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.45 34 0.5 4 -0.57 5 0.08 6 0.42 7 0.03 8 -0.14 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 20 anion 6 5 7 9 10 11 14 rings 6 8 12 13 16 17 18 rings 20 0 0 0 1 1 0 0 1 5