60160483 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 8 8 7 7 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 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 15 16 16 17 17 18 19 5 13 13 6 10 11 18 19 6 7 8 20 21 9 22 23 11 24 25 10 26 27 28 29 12 14 30 15 16 17 31 32 33 18 34 19 35 36 37 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 5 1 6 7 8 3 1 11 3 8 12 30 14 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 -2.8703 -1.9258 -0.9686 4.4552 -2.0347 -2.1568 -2.4071 -0.5346 -1.6179 -1.2875 0.0842 1.3969 -2.7162 2.4521 -3.6627 3.2768 2.6279 4.2544 3.6346 -2.0645 -3.0955 -3.479 -2.282 -0.382 -0.1282 -2.1608 -0.6753 -2.1448 -0.4462 1.746 -4.693 -3.5285 -3.4513 3.1687 2.015 4.9232 3.8146 0.9404 2.2208 -2.0425 1.4356 -0.1464 -1.2764 -0.7373 0.2214 -2.0171 -2.9135 -1.133 -1.3857 2.0772 -0.4121 3.1411 -0.6206 0.7191 0.3246 1.6044 -0.9146 -1.8379 -0.9779 -0.0089 0.9123 0.6609 -2.5948 -1.7101 -3.5517 -3.5773 -2.4047 2.7944 4.0395 3.3916 -1.4909 0.915 0.2087 2.5006 0.5404 -1.1348 0.82 -0.3505 0.2042 1.2283 -1.1805 0.3463 -1.5473 -0.3305 0.6394 0.6001 -0.2119 0.2719 0.2557 -0.8282 1.0611 -1.0941 0.7105 2.2604 1.1562 -1.1753 -1.9881 1.1833 -0.5698 -2.3037 -2.0196 -0.0858 -0.5607 0.7522 0.1438 -0.3534 1.2981 -1.4671 1.9347 -1.9406 1.2952 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F9E300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.6858 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18262509402969680868 10608611 8 18340770446349613000 10670039 82 17901394716897863852 11640471 11 17749933523356670458 11715629 250 18341611559775394704 11759241 127 17626654248400120940 12173636 292 18407761447387882927 122479 349 18335986363429309513 12788726 201 18267568260670617035 13764800 53 18041284339061543202 14142880 1 18186794794814151989 15534591 1 18408885096979463955 16945 1 18337664325473962899 17134986 127 18196368109212569199 1741750 31 18410009897110973904 18186145 218 18060138695856404160 18785283 64 17905053551648444627 18981168 100 17241318067310078614 20645477 56 18272093828775670826 21524375 3 18191579749185502923 21860390 5 16536207612758695069 21864079 5 18260831531404885224 22182937 141 18410582764249721073 22620623 9 17202741796844877125 23227448 37 18338801220597180101 23419403 2 12744001122637894619 23557571 272 18120651589712483138 23559900 14 18130509640070491450 25 1 18195528082286724419 26353 1 17124195030865941999 2637199 183 18124605179896054936 4028521 119 18335973246572703487 474 4 18051129190547538689 5161694 15 18059866030300638254 5939293 188 16894256998764504809 7399639 24 17627221596478973570 7615 1 18043224947399806362 7808743 9 18260838120000995860 7832392 63 18407762521546301884 81228 2 18264479762345631571 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 369.31 7.35 3.1 1.25 6.78 0.74 -0.19 5.16 -1.14 -3.37 -0.25 -0.05 -0.3 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 794.5 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 202.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 12 2 11 8 13 9 10 7 3 4 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.43 10 0.37 11 -0.04 12 -0.18 13 0.66 14 0.03 15 0.06 16 -0.15 17 -0.15 18 0.16 19 0.16 2 -0.57 3 -0.84 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 5 0.28 6 0.37 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 cation 1 4 acceptor 6 4 14 16 17 18 19 rings 8 3 5 6 7 8 9 10 11 rings 19 1 0 1 1 1 0 0 1 1