53301897 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 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 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 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 25 26 27 28 28 29 29 30 32 32 32 33 33 33 34 34 34 35 35 36 36 36 11 14 31 35 36 9 11 12 8 11 14 31 32 59 13 37 38 10 17 14 18 16 39 40 15 41 42 21 22 23 24 19 43 20 44 20 45 46 26 47 27 48 28 49 29 50 26 27 31 51 52 30 53 30 54 34 33 55 56 35 57 58 60 61 62 63 64 65 66 67 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 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 -1.0448 -4.4201 3.0931 6.7932 -2.6536 -2.7348 4.1031 -2.1748 -3.8332 -4.4479 -2.0723 -2.0246 -1.4167 -3.882 -0.2394 -0.8009 -4.4109 -5.6084 -5.5662 -6.1651 1.0172 -0.4081 0.4368 -0.9021 1.9364 2.105 0.6798 1.5732 0.2343 1.4721 3.0709 5.2836 6.5665 2.6875 6.7579 6.9951 -1.5241 -3.004 -1.7207 -2.6968 -1.065 -2.083 -3.9977 -6.0928 -5.9933 -7.0621 1.1612 -1.3803 0.5329 -1.8511 3.0714 0.5264 2.5311 0.1448 5.2852 5.217 6.5669 7.4117 3.991 2.7342 2.6696 3.6064 5.9535 7.7084 6.1758 7.9518 7.0134 0.7207 2.6435 -0.1617 -0.0937 -0.6543 1.7114 0.226 3.0312 -0.8009 0.3242 0.5988 -1.8519 3.6112 1.6626 2.7644 -2.2542 -2.0586 0.2024 -2.1819 -1.0514 2.9914 1.7545 -2.3186 -2.5666 1.1985 2.2084 0.9716 -2.6954 -2.9434 -3.0076 0.3818 -0.5724 0.2442 -3.4111 0.912 0.4649 2.9976 3.7055 -1.5853 -2.6974 4.6195 3.7452 -2.9912 1.0737 -3.1635 -1.1452 3.7779 1.5679 -2.0787 -2.5315 2.4375 0.1871 -2.741 -3.1857 -1.3712 -1.0505 1.0141 -0.4267 0.5955 -2.8854 -4.4893 -3.1782 1.626 1.4584 1.1437 0.9943 -0.3501 -2.1461 0.4071 2.714 -1.537 -1.2089 -0.906 0.6629 -1.1864 -0.4215 0.1301 -1.4695 -1.7661 0.0051 -0.1015 0.4222 -0.9949 -0.1719 0.9104 0.6046 1.1457 -0.1391 1.3696 -1.635 0.3608 1.194 0.2468 1.7554 -0.9194 1.0763 0.4363 1.5954 0.9035 0.8233 1.2009 -0.5332 -2.8281 -2.0673 -1.4343 -2.7884 -1.9188 -0.2488 0.8661 -0.5373 1.3433 0.7889 1.7503 -0.8751 1.8177 -2.6905 0.8845 -0.193 2.4919 -1.4307 2.132 0.1545 1.8863 1.6037 1.0182 -0.2751 2.1598 1.3897 0.6539 -0.7416 -0.5322 -3.0842 -2.872 -3.5566 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032D52890000000A Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.4965 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.698 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18269274573615180247 10674148 151 17203335481779447040 11578080 2 17460295691318420727 12422481 6 17913174643199662194 13111901 137 18270419234455480462 13402501 40 18343018899919661306 14117953 113 18341883139717408431 14840074 17 18342740684875648808 15064986 96 17846223198936761887 15274700 242 18116968089011174768 16112460 7 18201440354242399352 19319366 153 17461993564288236304 20721686 56 18268698420868499699 21796203 349 18046377307503755113 27425 322 17170677661945420265 35225 105 16979861104833385619 392239 28 18334579066435923115 44880168 125 17632577167051208206 469060 322 18187658971987797533 5265222 85 18270682095065152140 5776283 40 18265345087283458228 9896288 288 17987525814367143633 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 702.44 14.12 4.4 2.01 14.49 0.03 0.48 0.47 1.39 -1.69 -0.05 2.24 0.2 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1508.518 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 385.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 10 66 72 96 69 15 24 30 38 74 20 88 37 67 45 79 57 56 18 42 9 78 84 87 63 92 86 13 81 68 94 35 11 36 59 14 65 89 41 26 76 4 25 28 8 48 39 90 49 29 71 52 77 62 82 1 47 34 95 55 85 75 61 6 50 64 46 58 44 16 54 83 5 22 27 40 70 32 23 53 43 73 31 12 51 91 7 21 80 17 60 33 3 19 93 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.57 10 0.09 11 0.69 12 0.44 13 0.14 14 0.54 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.14 31 0.54 32 0.3 34 0.14 35 0.28 36 0.28 4 -0.56 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 59 0.37 6 -0.42 7 -0.73 8 0.3 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 6 15 21 22 25 26 27 rings 6 16 23 24 28 29 30 rings 6 5 6 9 10 11 14 rings 6 9 10 17 18 19 20 rings 36 0 0 0 0 0 0 0 1 5