3245059 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 35 16 7 7 7 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 2 2 3 3 3 4 4 5 5 6 7 7 8 8 8 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 15 8 9 7 9 23 9 10 10 18 20 10 12 11 21 22 13 14 15 24 16 20 17 25 18 19 26 19 28 27 29 1 1 1 1 1 1 2 1 1 2 3 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 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 -7.2056 0.715 -1.9507 -1.3283 -3.555 2.8409 -3.111 1.6316 -0.9127 -2.6952 3.1179 -4.4546 3.8949 3.7 -5.3496 5.2709 5.0761 -4.8587 5.8614 3.3127 1.2989 1.3673 -1.8713 -4.7728 3.1007 5.8979 -5.5386 5.536 6.9329 0.0757 -0.4908 -0.3888 -0.1174 0.1501 3.0568 -0.2173 -0.3129 -0.3213 -0.0507 -0.4248 -0.1894 0.6965 -1.6847 0.016 0.5565 -1.8246 0.1746 -0.7041 2.0004 -1.0976 0.6334 -0.5378 -0.3202 -2.567 1.4197 0.3359 -2.806 -0.8131 -0.3569 -1.0654 -1.4165 0.7047 1.634 -0.1507 -0.7118 0.4933 -0.5264 0.6044 0.2935 -1.0687 0.0248 0.384 -0.022 -0.1556 0.2038 1.2697 -0.066 -0.0723 1.1846 0.9783 -2.4136 -2.0963 0.592 -0.3668 2.1032 0.273 -0.2066 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0031840300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.3831 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.725 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 18413108368650044866 10366900 7 17531246132327566320 10670039 82 16916807161774527648 10673678 19 17169575084870993156 10688039 33 18114180800875295820 11045977 3 18040722497367939843 12107183 9 17550393938209769658 12166972 35 17988923370738719072 12236239 1 17989486329075956342 12403259 415 17530955882853976533 12516196 113 17022905648771923655 12616971 3 18201996655411820541 13167372 99 18271810077667220985 13533116 47 18334292028790657915 13631057 29 7924754766348901777 13914758 101 18338515240954136765 1420 363 17095244704701381707 14294032 229 16843908377407453137 14341114 176 18335144189294110084 14386348 63 17167582678689179522 15880784 105 18261677064563024563 17844677 252 18335422339850290693 1813 80 18270973328164952382 20281389 69 17918272039319430001 21033648 144 18269542996270037660 21033648 29 17822557378546570973 21033650 10 16199056983779748792 21267235 1 18339362968867035310 21641784 216 17968676912982212532 21792961 116 17967812688352740494 221357 26 18260825973637946644 2215653 11 17530961380475541919 2297311 6 16298391223308521639 23402539 116 15339110234870893509 23557571 272 16515962562722331959 23559900 14 16153717556556230727 239999 70 16877948231064124266 2838139 119 18339918200796524117 3004659 81 17704075096959853176 3411729 13 15286502005639223996 345986 75 18198613355465317696 34797466 226 16371017282386337510 3545911 37 16588023494260824835 4073 2 17895479231715834442 4325135 7 17561082501934989165 474 4 18272655661916477054 542803 24 17846499231572476550 54446538 1 18202283602166563409 59755656 215 16805319968678966867 59755656 520 18342730828691310343 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 401.46 16.88 1.61 1.12 10.59 1.11 -0.06 -1.08 -0.46 -3.42 0.02 1.29 -0.08 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 852.774 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 24 25 7 35 36 29 27 8 47 31 44 37 55 46 1 26 18 42 23 10 51 9 28 43 39 54 38 17 4 56 45 5 16 32 19 6 53 15 13 3 34 33 49 52 20 50 22 48 21 41 40 14 11 12 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.11 10 0.48 11 -0.14 12 -0.15 13 0.07 14 -0.15 15 0.11 16 -0.15 17 -0.15 18 0.16 19 -0.15 2 -0.29 20 0.48 23 0.27 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.03 4 -0.57 5 -0.57 6 -0.56 7 -0.15 8 0.37 9 0.24 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 3 donor 1 5 acceptor 1 6 acceptor 3 3 4 9 cation 5 3 4 7 9 10 rings 6 11 13 14 16 17 19 rings 6 5 7 10 12 15 18 rings 20 0 0 0 0 0 0 0 1 3