16599471 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 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 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 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 20 21 21 21 22 22 23 23 24 26 27 27 28 28 29 29 30 30 31 19 23 14 21 16 22 25 27 25 26 13 26 49 19 24 10 13 32 33 15 18 12 17 34 35 19 36 37 38 39 15 16 40 20 25 41 42 20 43 44 22 45 46 47 48 24 28 29 27 50 51 30 52 31 53 31 54 55 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 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 -1.9955 1.4308 3.9217 -2.4206 -4.252 -2.5177 -1.01 -0.952 1.0374 1.7796 -2.9652 -3.2908 0.0057 1.9774 1.2847 3.179 -2.298 2.9655 -2.038 3.666 2.0175 3.5283 -0.3802 0.0082 -3.1221 -2.1959 -3.0775 0.4812 1.3052 1.7593 2.1679 0.5401 1.7486 -2.3163 -3.9008 -3.7963 -3.9947 0.4892 -0.4698 0.3561 -2.1378 -1.3038 3.356 4.5931 1.6069 1.7169 3.981 3.9335 -0.8409 -3.3249 -3.9994 0.1694 1.6355 2.4421 3.1662 -1.6233 -0.7187 0.3814 1.1988 0.903 2.8185 3.3392 -2.9926 2.9216 2.2421 -1.8956 -2.2482 3.9425 0.4297 1.0581 0.9688 -0.5266 2.795 -2.3593 2.1599 -1.0768 -0.9744 -2.1873 -2.9029 0.5956 2.8237 2.2526 -2.0096 -3.459 -2.5702 -3.2859 2.1668 3.4277 -2.6586 -1.8985 -3.2216 -1.5224 4.7188 4.4283 0.6297 -0.2888 -0.5357 3.7202 2.5929 -0.4214 -2.1047 -1.2978 -1.5979 3.2851 3.057 1.8823 -1.4508 -4.018 -2.4433 -3.7135 1.6706 -1.3125 -2.259 -0.6866 -2.0575 2.2602 0.566 -0.2498 1.8817 0.7804 -2.1623 -0.7056 1.3863 -0.802 0.2332 -1.2684 -2.2945 0.2961 0.1273 -0.7298 -2.5668 -2.4882 1.8841 0.7474 -1.7031 1.0752 -0.0149 2.9786 0.7074 2.9133 1.7934 2.5055 2.547 -2.6089 -2.735 -0.6844 -0.2828 0.7831 2.2454 0.5996 -3.3526 -1.8356 0.7117 -1.0954 -3.3449 -2.7922 -3.4307 -1.6816 -0.4345 -0.7177 0.448 3.8556 -0.1636 3.7493 1.7597 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FD49AF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.9067 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.862 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 17408504161843066230 11582403 64 16834273661538652290 12156800 1 17413292586732277542 133893 2 17314214592893777379 13402501 40 17763461016681813405 13615921 28 17979312517982775230 13642711 20 15599699197738327519 14114211 68 18113336444569084375 14725015 67 17475480221549099153 14955137 171 17830450583902802027 15003188 3 17542792361966853683 15264996 19 17685827580468254825 18336668 15 17610021664970120523 19930381 70 17339841181280334511 20600515 1 17464822663493203205 20764821 26 18266478635820017448 25265897 201 16843577410920663769 3493558 16 17974810039453068298 35225 105 17896050990778723475 445580 8 17403743242160814409 469060 322 17241626081416913299 474144 1 17759529867533688093 57527306 92 17035306782697600018 58250162 1 17624973829154159021 5895379 119 17984975999361934063 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 602.51 6.17 5.56 3.22 0.66 1.11 -0.14 1.78 -4.64 -0.56 4.23 0.3 -1.42 1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1278.118 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 92 83 118 71 99 38 75 90 91 16 43 28 32 105 37 19 85 49 46 17 68 21 77 59 3 72 97 102 123 108 116 73 125 127 86 23 27 22 89 60 104 66 74 93 50 94 25 9 126 5 120 119 111 36 114 4 18 67 70 20 98 12 96 100 30 112 103 101 29 35 15 106 13 61 44 2 87 26 124 113 121 65 10 122 41 107 7 47 62 95 63 34 55 69 6 115 88 11 78 8 52 31 56 39 53 81 117 64 48 80 58 24 14 82 51 76 33 57 54 42 40 45 84 109 79 110 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.08 10 -0.14 12 0.18 13 0.3 14 0.08 15 -0.15 16 0.08 17 0.06 18 -0.15 19 0.2 2 -0.36 20 -0.15 21 0.28 22 0.28 23 0.04 24 0.23 25 0.66 26 0.57 27 0.34 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 4 -0.43 40 0.15 43 0.15 44 0.15 49 0.37 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.57 7 -0.73 8 -0.57 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 5 1 8 19 23 24 rings 6 10 14 15 16 18 20 rings 6 2 3 14 16 21 22 rings 6 23 24 28 29 30 31 rings 31 0 0 0 0 0 0 0 1 4