6484635 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 16 16 16 8 8 8 8 8 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 1 1 1 1 1 2 2 2 2 3 3 6 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 18 20 20 21 22 22 23 23 24 24 24 25 25 26 26 27 4 5 11 13 7 8 14 24 15 19 16 16 19 34 17 19 12 28 29 16 30 31 22 23 18 20 17 18 21 32 21 33 35 25 36 26 37 38 39 40 27 41 27 42 43 2 2 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 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 -4.9742 7.812 2.6259 -5.0496 -4.997 -1.0106 8.1181 8.4042 0.1438 1.8981 -3.5285 -2.2504 -6.3092 6.0736 3.87 -0.9778 3.2852 5.2632 1.4751 5.515 4.127 -6.8083 -6.8304 8.2686 -7.8613 -7.8835 -8.3989 -3.5787 -3.5637 -2.2254 -2.2277 5.6865 6.1412 0.0161 3.701 -6.3983 -6.4378 7.7753 9.3527 7.97 -8.2616 -8.3009 -9.2182 1.2193 -0.1365 1.8383 1.9783 1.9029 -1.0378 1.1635 -1.3393 1.0121 -0.636 0.2059 1.028 0.0607 -0.3187 0.6447 0.188 -0.6253 0.8195 0.589 -1.5921 -1.7589 -0.4192 -0.3452 -0.0936 -1.3338 -1.2598 -1.754 -0.4069 -0.4599 1.6636 1.6938 1.8193 -2.4804 2.0209 -2.7582 -0.1095 0.0215 0.7551 0.0246 -1.032 -1.7203 -1.5889 -2.4668 0.0226 0.0824 0.0196 -1.2133 1.3041 -0.0218 0.6606 0.6501 -0.0086 0.014 -0.0218 -0.0083 -0.0006 0.063 0.0355 -0.0221 0.0306 0.0515 0.0082 0.0588 0.0426 1.1979 -1.217 -1.6354 1.1795 -1.2352 -0.0369 -0.928 0.847 0.8856 -0.8798 0.0473 0.0607 -0.009 0.0377 2.1542 -2.1603 -2.113 -1.695 -2.1064 2.1123 -2.1823 -0.0512 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0062F29B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.6674 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.782 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18334012800857094963 10162869 55 17821447993511213190 10299344 5 18131070446096422551 11135926 11 12967130476134600485 11315181 36 16081091481248650349 11724838 91 18412544318942402894 12082328 90 18187641371691561605 12089408 11 18187085036172554284 12166972 35 18342740741159422089 12539765 74 10087636040210056224 14142895 15 18334861671152316188 14202775 3 18339645547735587990 14251764 18 18410293605686839042 14251764 46 17530965786884991239 14428016 248 13973964346230226594 14849402 71 17632010974303371057 15183329 4 18335415764192082851 15461852 350 16588024623932169159 15716309 27 18273216409500896891 1577012 14 18340770334458956361 15840311 113 18412265069587498516 16120349 18 18114463457358234044 17093844 174 7997963571200241301 1818759 1 18202290207604718687 18335252 98 18412546509133422831 20105231 36 17775291547728872574 21049683 271 18411702106232626008 21095123 145 15482386547573442941 21130935 74 18271244894251664970 21150785 3 17167861971975361327 21267235 1 18342742918206271492 21315763 28 18408040702093341772 220451 1 14979952549686584485 22224240 67 17749389269844301258 232437 2 18342739607751701038 23389318 12 17821736052493648668 23576562 1 14129920205206715935 249057 3 18336547208949105958 335352 9 18407763647391813806 4073 2 18041565844630747186 4325135 7 18343862226081782375 44880568 143 17167858656672592621 58083652 198 16917055686600933521 59682541 35 18341326765068734392 67123 10 18410855473023619692 9962374 69 18341040934699708207 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 527.89 31.84 1.8 1.05 3.06 0.13 0.16 -10.66 1.14 0.93 -0.09 1.05 -0.02 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1095.053 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 78 49 100 70 114 135 75 23 51 134 117 122 8 64 84 31 87 4 80 130 121 5 124 93 96 45 19 46 62 99 76 109 34 65 133 94 85 98 22 6 128 2 83 36 74 67 92 116 25 101 47 79 82 24 129 103 7 111 15 132 32 52 97 41 21 126 118 119 63 53 16 61 68 72 113 48 104 50 73 59 55 123 77 40 81 57 105 38 91 71 54 125 108 42 43 86 58 131 95 107 102 37 60 120 88 26 29 69 90 106 56 44 33 27 3 110 66 127 28 89 14 20 115 9 11 17 112 13 30 35 10 12 18 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 1.2 10 -0.57 11 0.11 12 0.06 13 -0.01 14 -0.01 15 0.04 16 0.57 17 0.23 18 -0.15 19 0.44 2 1.2 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.11 25 -0.15 26 -0.15 27 -0.15 3 -0.08 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 4 -0.65 41 0.15 42 0.15 43 0.15 5 -0.65 6 -0.57 7 -0.65 8 -0.65 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 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 acceptor 1 8 acceptor 1 9 donor 5 3 10 15 17 19 rings 6 13 22 23 25 26 27 rings 6 14 15 17 18 20 21 rings 27 0 0 0 0 0 0 0 1 3