25436043 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 16 8 8 8 8 8 8 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 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 2 3 3 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 20 20 21 21 21 22 23 24 24 24 25 27 27 27 28 28 29 30 30 31 31 33 33 33 34 34 35 26 28 10 11 17 18 16 19 33 32 63 32 12 13 16 26 29 12 14 36 13 15 37 38 39 40 41 42 43 44 45 46 47 17 48 49 19 20 22 23 50 22 23 25 51 52 25 26 27 53 32 54 55 29 30 31 34 56 35 57 60 61 62 35 58 59 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 10 2 12 14 36 1 1 11 2 15 13 37 2 1 24 26 27 25 53 21 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 59 60 61 62 63 5.2933 -7.9127 -2.9883 -5.2353 -1.2375 1.9805 2.982 -6.1584 5.5698 -7.8846 -6.6124 -7.4431 -6.1189 -9.282 -6.7234 -5.1387 -3.8475 -1.6337 -0.7624 -1.1352 1.1059 0.6074 0.2345 3.2246 2.534 4.6859 2.5354 6.8925 6.8402 8.106 8.0467 2.5341 -1.6018 9.2851 9.2582 -7.1857 -5.9263 -8.1577 -7.3852 -5.1203 -6.7834 -10.0178 -9.3229 -9.5908 -7.4426 -7.0909 -5.7556 -4.0387 -3.4542 -1.7767 1.2799 0.609 3.0667 1.4983 3.0534 8.1346 8.0372 10.2352 10.1855 -1.9634 -0.734 -2.4034 1.9834 1.6049 1.9601 -1.2058 -1.9198 -3.2302 -0.562 -1.8882 0.2065 -0.158 0.5759 2.427 -0.2709 1.6474 0.1888 3.9135 -0.6995 -0.1193 -0.9727 -1.9895 0.2936 -0.4739 -1.7401 0.543 0.2198 -0.2136 0.4506 0.4564 1.285 0.31 1.8556 -0.1068 -0.7976 -3.4722 1.4253 0.4571 0.4524 2.2876 -0.1774 -1.3283 1.9851 1.8125 0.3511 -0.8602 0.8137 4.0964 4.4563 4.3334 0.415 0.549 1.1049 -2.5399 1.5336 -0.3988 0.7812 1.2499 2.612 -0.8625 1.8542 0.1349 -4.501 -3.3538 -2.7943 -1.3651 1.1377 -0.9509 1.4301 0.512 0.6528 -3.3948 -1.8491 0.3816 -0.7245 -1.3241 -0.5667 -0.1303 0.654 -1.7853 -0.261 0.6643 1.1833 1.3448 0.9541 1.651 1.176 0.8697 1.5665 0.0015 1.0876 0.0312 -1.3226 0.5784 -0.4224 0.9952 -1.0258 -2.1752 -0.7049 0.3818 -0.6158 -2.1614 -1.4119 0.6968 -0.4074 0.9377 1.5111 -0.9899 -2.0938 -2.6303 0.545 -1.1385 0.0291 2.1195 0.4075 1.9818 0.5667 1.8131 2.0191 -1.1876 -1.875 1.7734 -1.806 0.6896 -1.0815 -0.7846 -1.3617 -1.0153 -3.958 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01841F8B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.9855 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.053 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 10015865392477529416 10162869 55 16343703245226620432 10190206 1 17988365880216290921 10533779 1 17314499346059969637 11135926 11 16702313363896505559 11181472 205 17894633630898138240 11409948 35 18041275454146410202 11456790 92 14273456981114394132 11497681 19 13326587224286768284 12013929 2 18411986876429577368 14117953 113 18272096019863522116 14294032 229 17604142627899859293 150020 25 18201718448853052568 15289351 153 18334850581119204328 15604295 49 18261953072247574140 1818759 1 13039189229475711049 19841028 212 12606866704043777956 20105231 36 10737280247893215528 21774942 28 18336547114323058529 23559900 14 17631453530940452810 23576562 1 18266452303676140821 24771293 8 18114462271683672165 249057 25 16516258460647777403 25269216 80 17845638353561715871 3178227 256 12685092583882404864 3552219 110 10303813215395155202 3711267 37 17240492411440109436 392239 28 14707217617334052905 44802255 64 18272930527782869679 4874694 18 17989488542287484162 54039377 194 12247678288267647417 57527295 17 16056610802731587619 5937810 71 18201724995085105017 6081469 158 18335424556897102640 636775 8 10231762210506478672 9953998 17 10953457423837280649 999808 66 10953457435930807385 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 678.96 30.73 2.83 1.94 0.49 0.07 1.1 -21.73 9.34 -4.76 0.06 0.02 0.47 2.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1438.791 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 105 135 119 114 27 120 73 110 132 117 37 74 112 103 108 78 125 92 50 136 33 106 60 70 56 134 69 88 138 75 97 90 54 126 87 123 102 61 76 107 94 130 129 111 81 133 128 68 13 124 140 122 109 80 48 131 25 47 55 51 84 66 137 139 121 118 24 31 98 36 91 28 113 72 93 99 101 30 95 64 59 71 82 58 49 115 83 43 100 41 19 65 127 8 52 116 35 7 40 79 15 39 21 17 42 29 38 96 89 67 32 46 18 5 23 104 45 57 44 63 22 20 2 14 26 12 9 53 10 62 85 77 34 86 16 6 11 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.08 10 0.28 11 0.28 12 0.3 13 0.3 16 0.57 17 0.34 18 0.08 19 0.08 2 -0.56 20 -0.15 21 0.03 22 -0.15 23 -0.15 24 -0.09 25 -0.18 26 0.33 27 0.2 28 0.04 29 0.23 3 -0.36 30 -0.15 31 -0.15 32 0.66 33 0.28 34 -0.15 35 -0.15 4 -0.57 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 63 0.5 7 -0.57 8 -0.66 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 6 7 32 anion 5 1 9 26 28 29 rings 6 18 19 20 21 22 23 rings 6 2 8 10 11 12 13 rings 6 28 29 30 31 34 35 rings 35 2 2 0 1 1 0 0 1 1