54654967 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 17 16 8 8 8 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 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 2 2 2 3 3 4 4 5 6 7 7 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 21 21 21 22 22 23 25 25 26 26 27 28 29 29 29 30 30 31 31 32 32 33 33 34 34 34 35 35 36 36 37 8 9 12 31 14 17 18 23 20 24 30 34 13 20 21 24 29 54 27 58 14 15 38 18 39 16 40 41 17 42 43 19 44 45 46 24 47 48 22 49 50 51 23 25 26 27 52 28 53 28 55 30 56 57 59 60 32 33 35 61 36 62 63 64 65 37 66 37 67 1 2 2 1 1 1 1 1 1 2 2 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 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 13 10 14 15 38 1 1 14 3 18 13 39 2 1 17 3 16 19 44 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 0.3322 5.3662 -2.3452 0.2749 2.7044 -5.424 -7.237 6.5274 5.2736 0.5939 -6.2587 5.1241 -0.2739 -1.3746 -0.8637 -1.8951 -2.9576 -0.8421 -4.0249 1.8742 0.1169 2.2527 1.4461 -5.2924 3.4762 1.8629 3.8792 3.076 -7.5644 -7.5699 3.9474 2.7721 4.0048 -7.2342 1.6541 2.8869 1.7116 0.3568 -1.8953 -1.358 -0.0582 -2.3418 -1.3943 -3.4151 -1.6401 -0.6418 -3.6551 -4.3064 -0.9377 0.6823 0.2525 4.1137 1.2519 -6.0465 3.3895 -8.2522 -7.8738 5.5321 -8.5676 -6.843 2.7041 4.9072 -6.9743 -8.2259 -6.488 0.745 2.9453 4.8476 1.1082 -0.8867 -2.2614 -4.0869 -1.33 2.6189 1.9732 0.1398 -3.2121 0.6838 0.33 -2.0117 -1.898 -1.9777 -0.872 -1.0277 -1.4849 0.0507 -3.181 -4.5023 -2.0122 -1.5963 -0.3 -1.3829 -0.5538 -0.3249 0.0871 0.6074 1.2413 2.1621 1.696 3.4588 3.2594 2.5264 4.2892 3.823 -1.1165 -2.8585 -2.925 -1.849 -0.9222 0.0995 -2.0232 -1.6343 -0.4034 1.009 0.185 -4.6308 -5.3263 -4.5399 -1.741 -0.2374 1.5069 0.9045 1.1388 -0.4408 0.804 1.1416 0.7417 0.6929 3.8396 4.3113 3.2055 2.804 2.1493 5.2966 0.7921 0.4411 0.0535 -2.0695 0.1393 0.0448 -1.031 0.3483 1.5168 0.6348 0.8502 -1.0766 0.8293 -0.2581 2.2543 2.4113 1.331 -1.6414 1.4548 0.0627 1.1276 -0.7485 -1.8107 0.7005 -0.5069 -2.6409 -1.3227 -2.388 0.236 -1.1431 0.54 1.1292 0.0291 -2.2994 1.2072 0.1069 0.696 0.7556 -0.3567 2.4987 2.9872 3.4105 2.315 1.401 -2.3799 -1.665 1.0697 2.5066 0.8711 0.6825 2.2121 0.2961 -3.4815 1.4067 -3.0324 0.902 0.1732 -1.893 -1.5858 -1.7946 1.5396 -0.4405 -2.1531 -2.7589 -2.9576 1.6688 -0.2971 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341F7F700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.0813 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.921 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18341610370280703686 10556698 54 18046045083763459973 10675989 125 18271818942152984640 10811444 77 18341895229496958365 11478447 147 18340755010807915997 11479125 193 18199174265273200389 11621639 148 9511163133449904262 11801155 225 16971959486022967137 12156800 1 17833828275576325154 12633257 1 18266175231362447786 14117953 113 18272378589930390044 14705955 166 17467074484998263378 14725015 67 18412539886731865304 15238133 3 18194691582600135700 17852330 53 10810761563903603837 19315092 285 12461920272097424396 20554085 129 18040157318854090451 20764821 26 18268449965727182448 21033648 29 18113621204742401126 21475661 188 18270129040352188870 24893992 56 18412268367373295467 3459 39 17312816070812995045 4066623 53 18195248819308127752 5081480 168 16765694802665218516 5109719 28 18338808926591033265 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 711.13 16.02 6 2.24 33.81 2.88 0.8 14.87 3.88 -3.07 -1.04 0.76 -0.42 3.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1484.374 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 402.9 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 10 113 42 15 93 74 35 95 109 40 21 97 88 84 11 102 39 111 96 30 29 107 80 68 47 105 79 9 58 4 76 18 69 31 70 104 37 91 71 87 49 72 112 86 38 73 50 75 52 36 12 25 44 6 43 63 16 33 45 28 77 46 82 55 41 48 23 110 27 67 51 53 24 106 100 92 20 62 78 64 54 5 103 22 56 26 99 83 85 13 101 3 19 66 17 90 8 81 94 89 34 65 32 14 108 7 61 60 59 57 2 98 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.18 10 -0.66 11 -0.73 12 -0.76 13 0.3 14 0.28 17 0.28 18 0.28 19 0.06 2 1.45 20 0.54 21 0.3 22 0.09 23 0.08 24 0.57 25 -0.15 26 -0.15 27 0.2 28 -0.15 29 0.3 3 -0.56 30 0.28 31 -0.01 32 -0.15 33 -0.15 34 0.28 35 -0.15 36 -0.15 37 0.18 4 -0.36 5 -0.57 52 0.15 53 0.15 54 0.37 55 0.15 58 0.42 6 -0.57 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.56 8 -0.65 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 22 23 25 26 27 28 rings 6 3 13 14 15 16 17 rings 6 31 32 33 35 36 37 rings 37 3 3 0 0 0 0 0 1 2