70695172 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 16 16 9 9 9 9 9 9 8 8 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 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 4 5 6 7 8 11 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 23 23 24 24 25 25 27 27 28 28 30 30 31 32 32 33 33 34 34 36 36 37 37 9 10 14 23 26 31 35 35 35 39 39 39 22 29 35 38 39 17 20 22 26 49 26 30 18 22 40 19 41 42 21 43 44 21 45 46 47 48 24 25 27 50 28 51 29 52 29 53 31 32 54 33 34 36 55 37 56 38 57 38 58 2 2 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 17 14 22 18 40 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 2.7212 -2.4097 7.4881 9.6378 8.4333 -8.5619 -9.5316 -10.0756 2.7307 1.8292 -0.2734 8.2392 -8.0305 2.5201 -0.5722 -2.675 1.4425 1.5837 1.7619 2.6505 2.8832 0.1037 4.3668 4.5954 5.4396 -1.8582 5.8966 6.7408 6.9694 -3.8257 -3.8662 -4.9061 -6.2178 -4.6446 8.4341 -7.2679 -5.6946 -7.0064 -9.0503 1.591 2.4626 0.7157 0.829 1.9963 3.5147 1.775 3.8394 2.9557 -0.1289 3.7789 5.2771 6.0336 7.5723 -4.6355 -6.4633 -3.6303 -8.2847 -5.485 0.9147 3.0351 -2.7889 -2.537 -3.4287 -1.1828 -3.1098 -1.3988 2.0821 -0.1926 0.8554 -1.192 -2.3851 1.4211 2.3996 1.1438 2.4129 3.0096 1.9549 0.3556 0.9875 1.7881 0.2872 -1.0855 1.1627 2.0814 -1.5825 0.6656 -0.707 1.1731 2.1298 0.2595 0.6418 -1.0114 -2.4952 -0.2464 -1.8998 -1.5172 -2.0008 3.2509 3.6678 3.6358 1.4048 2.4508 -0.2813 -0.2986 1.526 0.2058 3.1679 -1.7882 2.2341 -2.6533 1.3523 2.3462 1.6285 -1.3342 0.0628 -2.8887 -0.8829 -2.0687 0.8729 0.5709 -1.0197 1.7056 1.3557 0.1098 -1.7316 -1.1312 1.4946 -0.5821 -0.1661 0.7404 -0.2555 -0.3266 1.0064 2.4067 3.4976 1.7741 3.1399 0.7927 -0.7958 -0.8926 -0.6271 -0.7532 -0.8209 -0.5553 -0.6523 -1.09 -2.0826 -0.8544 -1.1352 -0.3423 -0.0444 -0.9038 -0.1108 -0.3915 0.7492 0.314 2.4214 2.6455 3.6602 4.4468 1.5725 1.7859 3.1378 3.9042 -0.7525 -1.03 -0.5465 -0.9385 -0.4227 -2.8109 -1.5193 -0.1198 -1.1297 0.2875 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436B90400000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.9918 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.767 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10029044 110 7997704095368170855 10625338 86 12823302256330048227 11374522 79 18272091557244977446 11456790 92 17775290460796028595 11607047 74 17825396429587454852 12013929 27 18335424513610034894 12013929 94 18410293572403650798 12342043 65 18342731936349812381 13673619 4 18343584057834848221 13782708 43 18343011216212781989 14118638 360 14924210622216391013 15350500 55 9223227446891584550 1577012 14 16226034584432027045 16120349 189 11025800894391862920 17134984 74 18186517701084008186 20105231 36 18114468955259283763 20156587 128 15502642777287948487 2026 5 18337107861438551942 20737093 207 17314212390783694826 212700 22 18338228272482672718 21585481 151 18336269046500255411 21792965 78 17749393598966140354 21927370 108 16988563451810197848 21987483 16 18412256222149748986 22149856 69 15626232291034083844 23569917 315 18198348348111878830 23576562 1 13624399912640558334 24771293 8 8790889597127491419 25269216 80 17676486134179528069 3178227 256 17489591185753928332 3388396 114 14562804404907728869 404807 78 17676774287535212795 4330586 98 17895204324287080462 439807 62 18410858775953801422 44880168 125 18270390707272228727 44880568 143 17895755085456529380 45377200 153 17896325890952458195 504843 32 12468938489246114968 5372103 7 8358262536263208263 54039377 194 18408888429610465495 5719381 82 18408039602318047874 58083652 198 16629944582303771352 6058803 2 15866851506979648261 9962374 69 16988267777218107933 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 722.37 31.04 3.69 2.33 20.62 0.89 1.94 40.93 -0.09 -1.28 0.43 -0.51 -1.97 4.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1538.333 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 404.4 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 4 10 21 28 22 17 16 9 8 26 27 19 11 1 6 14 25 7 24 23 18 13 2 12 5 15 20 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 1.45 10 -0.65 11 -0.57 12 -0.36 13 -0.36 14 -0.85 15 -0.49 16 -0.57 17 0.42 2 -0.08 20 0.36 22 0.57 23 -0.01 24 -0.15 25 -0.15 26 0.44 27 -0.15 28 -0.15 29 0.08 3 -0.34 30 0.17 31 -0.11 32 0.05 33 -0.15 34 -0.15 35 1.3 36 -0.15 37 -0.15 38 0.08 39 1.3 4 -0.34 49 0.37 5 -0.34 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.34 7 -0.34 8 -0.34 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 15 donor 1 9 acceptor 5 2 16 26 30 31 rings 6 14 17 18 19 20 21 rings 6 23 24 25 27 28 29 rings 6 32 33 34 36 37 38 rings 39 1 1 0 0 0 0 0 1 5