54147294 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 66 67 68 69 70 71 72 73 8 8 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 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 26 72 27 73 4 5 8 11 6 9 30 7 10 31 7 32 33 34 35 12 36 37 14 15 38 13 16 39 40 41 13 42 43 44 45 17 46 47 48 49 50 19 51 18 52 53 20 54 55 21 56 24 25 57 22 23 26 58 59 27 29 60 61 62 63 64 65 28 66 28 67 68 69 70 71 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 8 5 11 2 1 4 3 9 6 30 2 1 5 3 7 10 31 3 1 9 4 14 15 38 1 1 26 1 28 22 66 2 1 27 2 23 28 67 3 1 10 5 13 16 19 51 3 1 19 16 56 21 22 23 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 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 66 67 68 69 70 71 72 73 -4.5815 -7.9957 1.2963 2.7099 0.5701 2.44 0.9892 1.2271 3.6727 -0.8719 0.6973 -0.2256 -1.0349 4.8443 4.2264 -1.9219 5.6651 6.7906 -3.2892 7.698 -4.3415 -4.174 -5.7254 6.8565 8.824 -5.0689 -6.622 -6.5171 -6.1379 3.1572 1.0238 2.5194 3.1213 0.9246 0.3685 1.7831 1.6759 3.174 0.8589 -0.383 1.1409 -0.731 -0.2201 -0.6677 -2.0541 4.4861 5.5101 5.1234 3.5096 4.4929 -1.6973 6.1194 5.0227 6.3468 7.4215 -3.511 8.1554 -4.4506 -3.1609 6.2795 7.4984 6.1622 8.4255 9.4703 9.4465 -5.0376 -6.3232 -7.1124 -6.9664 -7.1662 -5.4615 -3.6658 -8.4939 1.5955 0.0276 -1.2652 -0.6381 -0.3832 0.8815 1.0364 -2.7332 -1.0018 -0.786 -1.1444 -3.1921 -2.2408 -0.0046 -2.414 0.028 0.1394 1.1772 -0.3991 1.3222 0.4158 1.8566 -0.0276 1.7361 2.3334 2.2224 0.3077 1.7918 -0.6415 -0.931 -0.5655 1.3871 1.379 1.7247 1.4464 -2.8582 -3.4108 -0.9875 -0.1554 -1.3199 -1.8829 -3.2934 -4.193 -2.3464 -2.6237 0.9789 -0.3416 -2.5847 -3.174 -2.6005 1.0533 -0.8261 0.4057 2.1531 0.9132 -1.4183 0.3483 2.4905 2.1467 2.6444 1.9349 0.945 3.3337 2.3943 2.0405 3.3047 -0.3166 1.9726 2.4059 -0.9613 -0.8399 1.8938 0.2178 -2.1756 -0.1235 -0.3769 -0.3026 0.6687 -0.2101 0.2823 0.0907 -1.4239 0.8182 -1.8018 0.3119 1.2086 -1.5549 -1.1978 0.6414 -0.2694 -0.3749 0.8041 0.8615 0.6272 0.1987 0.7948 2.0725 0.6451 -0.9909 -0.3825 -0.7576 1.9167 0.6593 1.6576 -1.1781 0.4861 1.1316 -0.5225 1.0285 -0.6388 -2.3985 -2.2423 -1.8131 -2.4789 -0.6562 0.7601 2.2387 1.2234 -1.8771 -2.3607 -1.8043 -1.5136 -0.1525 0.3895 -0.0171 0.5699 -0.6125 -1.2339 1.0909 1.0763 1.0525 -0.0754 1.868 2.938 2.3707 0.4449 1.527 -0.2069 -1.1604 -1.2343 -1.6618 0.0342 2.0464 2.7425 -2.3102 -0.9367 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033A38DE00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.4903 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.806 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187083983895088864 10280341 67 17822843166462316269 11136131 41 17896032153037021698 11456790 92 9006769931366734367 12838862 33 18261382361123880845 14123256 34 10519982668913688308 14420673 8 10735871773397443261 14767858 380 15841554072295718736 14955137 171 9223220845590686674 15131766 46 16519086490822867188 15183329 4 17240773843297691847 15289351 153 18340201887654141448 15301273 46 10665225955982835420 15961568 22 17313393292784674333 173720 79 17458348541760893186 18608769 82 18335429010609994579 20554085 129 18412536627020220114 21033648 29 18260554406754817529 21150785 3 16487256573437226524 21315759 40 15068628222538095771 21521721 280 17988933257774500706 21859007 373 18114176428508729148 23522609 53 15338580278629920290 24771293 8 18272377481507165504 2838139 119 18334293218565014796 34797466 226 16773807974095747964 4169191 19 18202007646476276424 4340502 62 18408329882668707822 5470011 282 11671784888902896976 58902169 19 15554449613574298920 6669772 16 18343025466993878638 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 585.07 22.8 2.77 1.62 9.11 1.13 0.13 -18.59 -2.72 1.8 0.01 0.08 -0.12 3.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1198.268 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.8 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 2 48 53 85 88 25 58 66 28 40 41 54 35 68 9 59 27 94 23 74 56 5 39 63 83 55 82 79 89 42 75 13 3 92 18 60 64 67 24 86 15 46 65 26 8 84 69 19 20 57 91 32 95 71 47 36 44 4 11 30 52 87 73 50 61 90 45 29 62 16 1 31 7 33 43 38 72 37 6 93 77 76 10 78 81 17 22 70 21 51 12 34 80 14 49 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.14 23 -0.14 26 0.28 27 0.42 29 -0.3 5 0.14 51 0.15 56 0.15 70 0.15 71 0.15 72 0.4 73 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 24 25 hydrophobe 5 3 4 5 6 7 rings 5 9 14 17 18 20 hydrophobe 6 21 22 23 26 27 28 rings 6 3 5 8 10 12 13 rings 29 6 4 2 2 0 2 0 1 1