53257379 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 17 17 17 8 7 7 7 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 2 3 4 4 5 6 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 14 15 16 16 17 18 18 19 19 15 17 20 8 13 21 22 23 9 10 11 12 14 15 16 24 25 26 13 21 19 27 28 29 17 18 30 20 20 31 22 23 1 1 1 1 1 3 3 3 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 8 4 9 10 11 3 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 0.2875 3.1691 5.7139 -0.5989 -3.3783 -2.5287 -4.7393 0.2297 -0.5018 1.5676 0.3588 -1.6305 -1.7177 0.0249 1.7119 2.6929 2.9814 3.9625 -2.6953 4.1067 -2.5905 -2.6036 -3.8224 -0.6431 0.9056 0.7826 0.124 -0.6319 1.0073 2.6804 4.8295 0.623 1.4087 0.7539 0.4925 -2.2223 3.42 0.4923 -0.7133 -1.6948 -0.3257 -1.1843 -1.1272 0.2013 -3.0625 0.2942 -0.6023 0.6373 -0.2594 1.0961 0.3604 -1.7287 2.3775 0.7631 -1.3689 -2.1271 -0.4146 -3.6307 -3.6322 -3.0083 -1.0895 -0.4847 1.5203 2.595 0.7798 -1.1934 1.6597 -1.3641 1.2277 -1.2025 -0.3131 -0.6587 -2.6491 0.1199 -0.4165 -0.037 0.5824 -1.4352 1.0474 -0.9702 -0.2392 0.2711 0.9658 -0.8597 0.5696 -3.0615 -2.7628 -3.3067 -0.9667 0.6273 0.4421 -2.4021 -1.5867 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 032CA4A300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.6046 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.449 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18342469118240978432 10863032 1 18261957336632445818 11725454 13 18200580402609242421 12236239 1 16732707168223235151 12403259 415 18268717116681648524 12553582 1 14634863167783077610 12596599 1 16587738742102995282 12596602 18 16950289528565656072 12633257 1 18334581256484011817 12788726 201 17532391926465116187 12892183 10 17749105539508574224 12969540 114 17346874538246544292 13140716 1 18116730680130057097 13464514 151 17841719503965412557 13583140 156 18341599439441197074 13965767 371 16592529108096541197 14178342 30 17967819322895791606 15295992 7 18131631183920075714 15375462 189 16226046725486674108 16945 1 18186522094487158511 17349148 13 17967530207821095295 18186145 218 17846210025665254180 18219364 16 17703792547850967442 20600515 1 18193015900650587151 20645477 56 18271804657465569728 21033648 29 18271512131433057480 23419403 2 17771937976306457894 23493267 7 18335697187755708648 23526113 38 17986965058819711126 23559900 14 18264790778097400694 238 59 17416379005691400292 25 1 17703788085495991412 350125 39 16915089870825108086 474 4 16630813209379247562 5265222 85 18336558218037287654 77492 1 16805332114413807222 81228 2 17981593077045537687 84936 182 17763738793728780797 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 458.13 8.35 2.57 2.02 4.97 0.05 0.09 -3.88 -2.62 -1.74 0.28 -0.31 -0.21 2.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 973.704 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.5 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.18 10 -0.14 12 0.06 13 0.08 14 0.14 15 0.18 16 -0.15 17 0.18 18 -0.15 19 0.13 2 -0.18 20 0.18 21 0.49 22 0.49 23 0.49 3 -0.18 30 0.15 31 0.15 4 -0.36 5 -0.56 6 -0.56 7 -0.56 8 0.56 9 -0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 4 8 9 12 13 rings 6 10 15 16 17 18 20 rings 23 1 0 1 0 0 0 0 1 1