69912663 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 8 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 17 17 12 13 10 27 11 28 15 29 16 7 12 16 17 16 18 18 31 32 11 12 14 13 19 20 15 21 22 23 24 25 26 18 30 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 2 11 12 14 3 1 11 3 10 13 19 3 1 12 1 6 10 20 3 1 13 1 11 15 21 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 -1.265 -0.618 -3.2133 -3.3901 1.6512 0.8896 1.1593 3.2304 4.7789 -1.0975 -2.5659 -0.4926 -2.4544 -0.7996 -3.6363 1.9198 2.392 3.5114 -3.1387 -0.6195 -2.2665 0.2607 -1.0579 -1.3582 -4.5587 -3.7648 -1.0708 -3.3339 -4.1616 2.6734 4.9556 5.589 -0.9021 0.742 1.4298 -2.7329 1.7348 -0.0163 -1.1106 0.3939 -1.0711 1.1708 0.7757 0.3102 -0.7254 2.6554 -1.3468 0.7516 -1.4215 -0.6374 0.9589 0.795 -1.2709 2.8619 3.0295 3.2379 -1.2194 -0.9153 1.2691 2.3614 -3.1056 -2.2918 -1.8866 -0.5834 0.5041 -1.9373 0.5145 0.6042 1.5221 0.2543 -0.5191 0.6049 -0.4018 -0.6591 -0.5689 0.4523 -0.2912 -0.5052 0.4311 0.8279 -0.7098 -0.1231 -1.4841 1.4281 -1.2248 -0.6868 0.4903 -1.2465 -0.1435 1.4288 -2.6177 0.264 1.0641 -1.323 -0.979 -0.0346 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042AC85700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.409 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.031 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18342167847923745304 11578080 2 15939186392267970668 12032990 46 18409730702798898427 12500047 106 18263639568053426493 12969540 114 17898553299483059581 13214271 11 18342168964451497645 13296908 3 18409727391400134211 15219456 202 18343576365268294032 15309172 13 16702301234882280110 15501101 241 18271246152386464601 15653759 3 18408882923652139746 16945 1 18189890929289841613 17804303 29 18412832382319785187 17844478 74 18341890796731382588 18175812 5 18413386544559102973 19049666 15 18125997161774711020 19141452 34 18343025536372530003 200 152 17274528858844505909 20201158 50 18272084938225113782 20871998 22 18191588755911231627 20871999 31 17967809444966461135 21061003 4 17775564230316430640 21501502 16 18408892857795671596 22094290 60 18334017159842439244 22112679 90 17749972010679994621 22802520 49 18342167843554873000 23402539 116 17530966860885479630 23419403 2 17320665651247495277 23557571 272 18408890607127066878 23559900 14 18266456508676132830 2748010 2 18339625841448830397 31174 14 18129093597061765784 3286 77 18272931665141567962 474 4 15336833249706751570 5104073 3 18342736304320399650 6049 1 18341887519592474520 7364860 26 17903644321381119949 77492 1 15410887492045729176 81228 2 18187082828427560289 8809292 202 18411137991835840378 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 321.16 6.68 2.25 1.1 3.41 0.11 -0.14 -3.43 0.41 -1.63 0.12 0.1 0.32 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 676.518 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 179.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 63 98 24 76 106 42 15 68 47 95 30 84 16 44 66 92 104 21 27 25 101 91 33 99 28 82 105 56 23 58 57 87 80 3 107 103 77 35 69 37 78 93 26 38 88 6 13 43 61 86 34 75 41 60 45 5 14 90 12 85 74 100 51 67 97 8 7 53 94 54 50 81 49 31 32 9 102 17 96 29 71 65 36 62 22 83 59 39 52 70 10 46 40 18 48 64 55 11 73 72 19 4 79 20 89 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.56 10 0.28 11 0.28 12 0.58 13 0.28 15 0.28 16 0.84 17 0.39 18 0.5 2 -0.68 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.06 31 0.4 32 0.4 4 -0.68 5 -0.57 6 -0.3 7 -0.51 8 -0.66 9 -0.85 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 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 10 11 12 13 rings 6 6 7 8 16 17 18 rings 18 4 0 4 0 0 0 0 1 3