60183637 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 16 8 8 8 7 7 7 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 21 21 23 23 24 24 25 25 26 26 27 28 28 28 29 29 29 30 30 31 31 32 32 32 2 5 13 16 52 22 8 10 14 20 22 28 29 9 12 33 11 14 11 34 35 15 16 36 37 17 18 19 21 20 38 39 40 41 42 49 46 47 48 43 44 45 22 23 24 25 50 26 51 27 30 27 53 54 55 56 60 57 58 59 31 61 32 62 63 64 65 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 5 13 -1 1 1 8 5 9 12 33 1 1 30 25 61 31 62 32 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 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 3.9324 3.8675 0.607 -1.5759 2.9375 -1.5101 -2.8215 1.7015 0.6458 2.7022 1.2246 1.4116 5.4449 -0.7144 0.4583 0.8696 5.9031 5.14 6.5183 -0.9046 -1.4115 -1.7908 -2.4053 -1.0915 -3.0791 -1.7656 -2.7592 -3.04 -3.739 -4.1156 -4.7871 -5.8532 1.8532 3.192 3.01 0.5705 2.1105 0.9029 -0.0799 1.5521 6.8735 5.2191 7.4721 6.2425 6.6985 6.0934 4.6118 4.6415 6.0258 -2.6182 -0.3281 0.2531 -1.5183 -3.2746 -3.7715 -2.1178 -3.6177 -3.537 -4.7631 -3.4351 -4.366 -4.5951 -5.5709 -6.0233 -6.7954 -0.6812 -2.1781 -2.632 4.7081 0.0224 1.4383 3.7663 -0.6484 0.4111 1.4813 1.6406 -1.8668 -0.2016 0.3477 2.7832 -1.4566 1.1712 -0.1459 -1.2569 2.6223 -0.8608 3.7706 -1.3734 -1.5168 -2.5421 -2.6854 -3.1982 2.6379 4.8862 -3.0773 -2.3879 -2.9778 -0.9546 1.9976 1.9309 -2.3941 -2.6992 3.7456 -0.9221 -0.8435 1.4333 1.982 -0.9786 -2.2402 -1.3718 -0.1352 -1.0338 0.7584 1.1782 -0.8555 -1.1294 -2.349 -3.1947 -4.1093 1.9662 2.0923 5.3056 5.6656 4.5248 3.0044 -4.1254 -1.3331 -2.8863 -4.037 -2.4425 -1.025 -1.0427 -2.4006 1.0194 0.1116 0.6139 -0.7201 0.5873 0.5134 0.0869 0.2237 -0.2906 -0.1548 0.7069 0.1244 -1.6467 -0.656 1.3453 -0.4374 0.3257 1.0729 0.2386 0.2391 2.2617 0.5938 2.6166 1.7827 -1.6225 -0.8771 -0.275 -1.2252 -2.0903 1.6287 0.9164 -0.864 0.1824 -0.2626 -0.0983 -1.5895 -2.2369 -0.2175 -0.3978 0.026 -0.0388 -1.5128 1.8931 1.7152 1.6973 -1.7455 -0.693 2.932 -3.261 3.5435 2.0769 -1.1639 -1.8328 -1.8799 -0.1381 -0.7474 -2.5751 -0.1239 -1.3975 -3.1435 -1.8732 -1.9381 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396545500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 128.0743 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 17036409576208892410 11115154 58 18270955852291352923 11991303 11 18116441336203652476 12160290 23 18048633389056552745 12166972 35 17558266794127236831 12293681 4 18261391195476164835 12597179 24 18124596379824303740 12788726 201 18261381256942889243 13134695 92 18048887590990576251 13140716 1 18265914603329324008 13583140 156 15195020301398287746 13782708 43 17917442991243065254 13911987 19 18118978120441525006 14508225 48 18263645224282976389 14556957 393 18189071926450600716 14840074 17 17914908749509761054 15131766 46 15144671585055413500 15775530 1 17913231775123379030 15927050 60 18121215372757717355 16993438 75 18341328899097813807 18365409 1 18337389323688584405 19301676 85 17258513140985359606 20775438 99 17697013869798133071 21304303 282 18041559127227984151 21344244 181 17768534885335063013 21860390 5 17830719221648903063 22182313 1 17987534632366856190 23536364 44 18261656152462030567 23559900 14 17751637891013039282 23929065 36 18338497699875235968 255183 313 18194703496317637153 3380486 145 18198927879782964721 3493558 16 17170118298341984989 4015057 19 18049442840490395835 4066623 53 18116978070225247549 437795 70 18411693310318049231 46194498 28 17471000850123084367 513202 73 18341906160473712910 57527452 28 16702017625908379415 5969126 39 18413107290423440606 59755656 520 18043809775948171412 613672 6 18337959020761242762 6669772 16 17904486203284294291 6677587 24 15604759116479575423 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 629.84 11.23 5.94 1.91 11.23 7.98 0.08 -7.07 -4.8 -9.89 -0.43 -1.63 -1.74 0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1324.808 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 359 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 10 15 13 18 8 16 17 7 3 12 11 14 9 2 5 4 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 0.37 10 0.41 11 -0.14 13 0.19 14 0.31 15 -0.15 16 0.28 2 -0.5 20 0.4 22 0.54 23 -0.15 24 -0.15 25 0.03 26 -0.15 27 -0.15 28 0.3 29 0.3 3 -0.68 30 -0.18 31 -0.29 32 0.14 38 0.15 4 -0.57 5 -0.6 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 6 -0.62 61 0.15 62 0.15 7 -0.66 8 0.41 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 3 acceptor 1 3 donor 1 32 hydrophobe 1 4 acceptor 1 6 acceptor 4 13 17 18 19 hydrophobe 5 5 8 9 10 11 rings 6 21 23 24 25 26 27 rings 6 6 9 11 14 15 20 rings 32 2 2 0 1 1 0 0 1 1