59098323 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 8 8 8 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 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 19 19 19 19 20 20 20 22 22 22 11 50 23 57 23 5 6 24 25 7 26 27 8 28 29 9 30 31 13 32 33 15 34 35 11 12 36 37 14 38 16 39 40 14 41 42 18 43 44 17 45 46 47 48 49 21 20 21 51 52 22 53 54 23 55 56 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 11 1 14 10 38 2 1 13 8 41 14 11 42 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 6.2311 -4.697 -6.8459 0.4865 -0.2402 1.5647 -1.302 2.2677 -1.9913 5.8398 5.232 6.5158 3.2957 4.5868 -3.0843 7.1578 7.772 -4.156 -6.086 -6.468 -5.027 -5.3135 -5.7386 -0.2477 0.9462 0.4963 -0.7115 2.2966 1.1061 -0.8361 -2.0337 2.6932 1.5307 -2.4261 -1.2442 5.0643 6.5965 4.5007 7.2902 5.7713 2.9602 5.2449 -3.5062 -2.6446 6.4022 7.9338 7.0142 8.2148 8.5583 5.8155 -5.7612 -6.9741 -6.8215 -7.3138 -4.4878 -4.9538 -4.943 -1.4187 -2.9357 -2.2329 -0.161 0.7663 -1.019 1.6399 -1.9206 2.5606 -0.3807 -1.1696 0.9144 -2.7867 -2.4448 3.4267 1.7081 3.026 2.6131 1.0363 -0.0438 1.9174 -0.9979 -2.0976 -0.8151 0.4441 1.4105 0.1607 -0.3635 -1.6303 2.246 0.9854 -1.3299 -2.5812 1.953 3.2164 -0.1472 -0.9974 -0.512 0.6865 1.545 -3.7363 -3.1526 4.0855 4.0729 1.915 1.0966 3.6794 3.5478 2.8581 -1.9259 0.5676 1.6344 0.4245 -0.6165 -0.4562 -1.4617 -3.6597 -1.5763 1.0968 1.3575 -0.5581 0.4212 0.1103 -0.251 -0.9072 0.7636 0.5789 -0.5911 0.1115 -0.2379 -0.1076 0.1321 1.2522 0.8064 -0.4585 -1.4148 -0.4001 -0.905 -0.0821 0.8593 -1.0445 -1.3494 0.9173 1.2052 0.5987 0.8978 -1.0373 -0.7377 -1.7247 -1.3817 1.5677 1.2269 1.3189 1.0814 -1.0692 -0.6306 -0.3902 0.1704 0.3932 0.8997 -0.6364 2.0195 1.7277 0.3627 1.6605 0.0637 -2.2946 -2.3508 -1.6495 0.5278 -0.801 0.3916 -1.0074 1.7112 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0385C4D300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 7.2371 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10391435 84 18333444353234479117 11756154 5 17968385654080505379 12821665 9 18335991895416031589 14168556 18 18339919432607241960 14251732 16 18412542081153866780 14461889 52 18412255117594158386 15183329 4 14779552291748627426 20609170 114 17823972532043009784 23428019 142 17022913350250094995 23559900 14 18410002218385201289 3246875 12 18411132563482416456 34797466 226 17775284916130484260 4073 2 18338797819331182777 44249763 50 17459739333702520861 70634741 139 18408038503465725273 9862886 166 18335141956306846103 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 24.55 4.33 1.18 13.21 0.82 -0.02 2.38 2.62 -0.53 0.86 -0.41 -0.24 4.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 851.877 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.5 Conformer RMSD 7 2012.02.08 1.4 Diverse Conformer ID List 6 2012.02.08 2 9 35 133 3 43 62 129 1 121 5 70 126 25 51 14 103 108 105 134 80 118 85 106 63 113 89 86 112 41 7 27 71 140 12 128 115 72 139 90 69 124 45 42 28 40 81 52 68 67 31 127 92 91 94 11 61 138 101 56 57 29 48 24 111 4 114 135 34 75 99 77 117 50 15 49 93 20 6 107 26 23 44 125 58 100 84 102 120 54 83 131 88 66 32 110 116 96 73 47 8 30 123 137 22 132 55 60 136 46 18 17 119 97 33 39 16 130 87 82 65 95 21 53 13 38 104 64 19 79 74 76 122 59 10 109 98 78 36 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.68 11 0.42 13 -0.29 14 -0.29 15 0.2 18 -0.2 19 0.2 2 -0.65 21 -0.2 22 0.06 23 0.66 3 -0.57 41 0.15 42 0.15 50 0.4 57 0.5 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 19 20 21 22 hydrophobe 23 1 1 0 1 1 0 0 1 1