70192797 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 9 9 9 8 8 8 7 7 7 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 2 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 17 17 18 19 20 20 21 21 22 22 23 24 24 24 25 25 25 26 26 26 14 24 15 25 19 26 16 17 30 11 16 16 18 11 12 18 13 14 27 15 28 15 19 20 29 21 22 31 23 32 23 33 34 35 36 37 38 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 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 4.1073 4.5769 6.078 -6.0055 -4.8249 4.2309 1.5382 -0.5599 -0.3222 -2.4935 -1.8834 -3.8782 -2.695 -4.6654 -4.0727 0.1487 2.3733 -1.6504 3.7066 1.8564 4.5232 2.6731 4.0065 -6.5297 -4.9927 4.7545 -4.2773 -2.2481 -2.0302 2.0341 0.8411 5.5661 2.2744 4.6435 -6.1224 -6.3955 -7.6086 -5.62 -5.4897 -4.0249 -0.5038 -2.514 -0.9365 -0.4197 2.0491 -0.8957 -0.6139 0.2703 -2.0344 -1.1458 0.0961 -1.3164 1.1496 -0.2465 0.9877 -0.8041 0.5053 -2.1741 0.345 1.7839 1.4633 2.9024 2.7421 -1.719 2.2249 -1.1957 -2.3048 2.1238 -3.1697 -1.4848 1.9569 1.3543 3.8977 3.6126 -2.4691 -1.9979 -1.6749 3.1056 1.355 2.3903 -2.0305 -1.3133 -1.1287 -0.2585 -0.742 0.2191 0.9778 0.4097 1.0722 0.4903 0.2492 0.3191 -0.1642 -0.0951 -0.3367 0.8123 0.8049 0.9016 0.4281 1.0138 0.2603 0.846 0.4693 0.0116 -2.1474 -1.0688 0.5246 -0.3572 1.1121 1.1424 1.3541 -0.0245 1.0197 0.3431 -0.675 1.0623 -0.17 -2.31 -2.5883 -2.6313 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042F0E9D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.1316 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.708 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18187918461375319889 10591671 39 17676207992250484547 10670039 82 17676206844660598485 12390115 104 18262801762248308673 12403259 415 18261107470263566953 12616971 3 16343702140750001709 12916748 109 18260263092408952257 13533116 47 17917715741985377224 13544592 145 18409451392759842616 14251757 17 18411419509994358880 15081414 286 18340209695156573784 15183329 4 18271248226818725873 15196674 1 18334849533163319857 17349148 13 15482676788003248684 17844677 252 18412267237659454137 1813 80 14045743750667001859 20645477 70 17989213659367751990 21033648 29 18262222409303497049 21279426 13 18411132503015679781 22061861 79 18059856160038524111 221357 26 18413671322318496832 22289505 5 18413389852444011248 22393880 68 18335130973732474841 23559900 14 18343017800851041536 2747138 104 17895484734623404043 3004659 81 18408887335126800296 3298306 158 18411135792691863134 34797466 226 18341613762977709273 46194498 28 18341899636006134604 495365 180 17702655717838224928 5104073 3 17968366859018476233 5281201 14 18342178886026489336 53794403 172 17897449625256890221 59682541 52 18201434757498507519 59755656 215 18334853905767068015 633830 44 18337940255810976285 7399639 24 17335613597678671402 90127 26 18187367648914802241 9709674 26 18267306615373042634 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 480.7 14.94 2.86 1.32 4.75 0.94 0.68 -0.44 5.6 -0.8 0.2 -0.73 0.06 3.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1050.123 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 26 81 93 85 82 53 79 54 21 72 38 12 18 41 65 62 87 69 23 14 48 47 46 43 50 20 83 91 58 3 56 86 9 37 36 6 28 89 27 76 5 30 80 39 7 68 16 55 73 78 35 92 10 45 88 2 90 42 84 71 31 59 22 11 44 40 64 52 61 15 60 75 34 29 13 66 74 49 8 19 63 24 51 57 70 25 67 33 32 4 77 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.34 11 0.31 12 -0.15 13 -0.15 14 0.08 15 0.08 16 0.72 17 0.1 18 0.16 19 0.08 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.28 26 1.3 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.36 5 -0.36 6 -0.36 7 -0.6 8 -0.62 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 acceptor 4 7 8 9 16 cation 6 10 11 12 13 14 15 rings 6 17 19 20 21 22 23 rings 6 8 9 10 11 16 18 rings 26 0 0 0 0 0 0 0 1 4