213032 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 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 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 7 7 7 8 8 10 10 10 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 7 11 9 11 16 20 6 9 11 17 34 8 9 10 12 13 29 30 31 14 32 15 33 16 35 16 36 18 19 21 37 22 38 24 25 23 39 23 40 41 26 42 27 43 28 44 28 45 46 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 7 1 8 9 10 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.9597 1.5355 4.0297 -3.9114 3.0647 4.0456 1.112 -0.2336 1.9009 1.0888 3.1303 -1.3546 -0.3509 -2.5899 -1.5862 -2.7059 3.9648 4.89 2.9579 -4.6615 4.8097 2.8776 3.8036 -4.0386 -6.0142 -4.7943 -6.7698 -6.1599 0.5554 2.1054 0.6164 -1.2933 0.5027 4.7416 -3.449 -1.67 5.6796 2.217 5.5306 2.0952 3.7411 -2.9822 -6.4901 -4.3208 -7.8332 -6.7486 -2.5545 -0.4321 -1.9727 -0.3539 -1.0055 -0.1197 -2.1978 -1.704 -1.0874 -3.4192 -1.8419 -1.7619 -1.1916 -1.3083 -0.7382 -0.7965 1.193 2.1577 1.5564 0.4448 3.4656 2.8643 3.8189 1.4739 0.1929 2.2789 0.9979 2.0408 -4.2525 -3.7753 -3.2057 -2.1477 -1.1214 -0.3874 -1.3852 -0.3376 1.8962 0.8509 4.209 3.1397 4.8372 1.6948 -0.6186 3.0944 0.8127 2.6684 0.6437 -2.1213 1.4229 1.3936 -0.4548 -0.7593 -0.4867 0.0171 -1.1581 -1.4106 0.6059 -0.8121 1.3102 -0.3497 1.7727 0.9428 -0.2802 -0.6976 0.6226 0.5467 -0.2194 1.1006 0.6795 -0.136 0.4061 -0.9884 -0.4465 -1.1436 -0.9391 -1.6181 -2.3747 -1.825 1.978 -1.4424 -1.0109 2.7793 -1.3978 0.9861 -0.5471 1.8018 1.0519 -0.0141 0.948 -1.5273 -0.5673 -1.8063 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003402800000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.9905 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12166972 35 17916019053773387907 12596602 18 14924525124885147381 12769317 202 18272090504397312456 13402501 40 18407760339397454205 13583140 156 18335150769284865107 13878862 14 18262498334738817237 13911987 19 17917438648503081723 13944108 23 18267311932511575516 14251764 38 18338517409480416529 14468879 13 18262805184608984073 14739800 52 17894902985139523297 14848178 96 18342741853070278088 15082195 135 17988917890539855743 15475509 84 17899406494577614568 15848702 68 18411981347783098928 16120349 189 18192991754149887604 17868525 174 18116423753024085586 18335252 114 18341892948758015582 19304152 47 17684375331803758368 20715895 44 18341889658591559593 21033648 29 18262519329129952532 21315764 268 18187640246426220429 21388113 180 18410293631515314837 21475661 188 18261393381403404672 21968339 14 18272930484146906756 22122407 14 18338807702235697097 22393880 68 18059295499429356316 23559900 14 18129669586362610207 23569914 2 17391305820469262717 25222932 49 12319167340220527316 25223398 141 16414618501821857318 2838139 119 18335414622258173045 328310 1195 18265609893022328325 3298306 158 18340485689675581553 3388396 114 16106703860861143148 345986 75 13190336842667720775 3472631 163 18271811249918720031 34797466 226 18201727219872077183 376196 1 18408887364453788234 4371632 12 16699753825671271761 474 4 18272942647526327522 5223283 242 17264137156293390485 5265222 85 17903363941252727212 5895379 119 17914905223025035488 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 542.79 14.09 4.23 1.47 16.56 1.64 -0.02 13.56 1.5 -5.47 0.39 0.06 -0.38 1.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1201.254 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 9 34 6 44 72 17 66 70 95 82 85 2 101 104 83 43 96 89 27 21 51 88 12 78 80 64 99 23 29 35 31 77 74 84 65 92 1 50 100 38 15 25 91 103 97 62 42 20 105 61 69 13 90 75 10 45 46 3 19 87 22 26 86 32 48 98 37 40 63 28 59 36 58 8 41 16 53 76 5 93 60 102 18 14 4 94 39 33 68 47 81 73 56 67 24 71 52 57 7 49 30 55 11 79 54 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.43 11 0.78 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.17 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.1 6 -0.52 7 0.48 8 -0.14 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 5 7 9 11 rings 6 17 18 19 21 22 23 rings 6 20 24 25 26 27 28 rings 6 8 12 13 14 15 16 rings 28 1 0 1 0 0 0 0 1 1