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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 68 69 -3.9121 3.5314 -7.264 -0.2169 -2.7079 4.926 2.9207 2.5871 -5.0664 2.4761 -1.4888 -0.3691 -2.6043 -1.433 0.8416 2.2099 -3.9097 4.4756 5.6559 4.1375 4.6457 3.808 6.6699 6.3693 3.4685 5.9203 -6.3004 4.2821 6.3687 5.5485 -7.3745 -6.4349 -8.5836 -7.6439 -8.7184 -6.8148 -1.7841 -1.3829 0.5701 -0.6453 -3.534 -2.4068 -1.114 -1.563 0.7494 0.7734 3.9771 5.246 5.5601 -5.0465 7.436 6.1737 7.1765 5.6992 7.1804 6.8203 6.5973 3.6596 7.3537 5.8911 2.44 1.7418 -5.6325 -9.425 -7.7477 -9.6592 -6.7031 -7.5517 -5.846 -1.228 -2.6289 1.7633 1.1014 0.3578 -0.9995 0.0363 2.3991 0.3288 -3.5789 1.5214 -0.2153 1.5976 -0.1618 1.0674 1.1727 -0.262 -2.2737 -3.2422 0.1733 1.3818 2.5006 -2.7293 -3.5674 -2.8281 1.4997 -0.3058 3.7278 2.7382 3.8533 0.4248 -1.6747 -0.2136 -2.3132 -1.5827 2.1599 0.825 2.5138 -0.5362 -0.9756 1.8348 2.4067 0.5024 -1.16 1.9284 0.1764 -2.1569 -4.1857 -1.0141 1.3205 -3.4865 -2.4993 -1.8233 -4.036 -4.2823 -2.6837 0.6581 4.6159 2.8344 4.8239 -3.7428 -4.0034 -2.3038 0.3491 -3.3804 -2.08 3.2476 1.8803 1.708 1.8691 1.5717 -0.4359 -0.5363 0.6906 -0.1816 -0.8467 -0.5109 0.5925 -0.2326 -1.1374 0.0959 -0.0915 1.189 -1.545 -0.9258 1.1019 -0.6381 -0.8684 -0.2871 0.1812 0.0433 -1.8971 0.448 0.3607 0.7621 0.3046 0.5005 1.2104 1.0793 -0.2029 0.5356 -0.4796 0.259 -0.2486 -1.7299 -1.9338 -1.5923 0.5608 -0.647 -0.6106 0.6219 2.0019 1.6197 -2.221 -2.1831 -1.6104 -1.2537 0.6088 0.3813 -2.0953 -2.8457 -1.5486 1.1743 0.2666 0.9094 0.8712 0.4093 1.6569 1.4259 -1.2335 0.3241 0.8998 -0.8749 0.4322 -0.4654 -1.735 -2.4894 -1.9648 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03815C4A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 120.4206 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.222 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10864689 126 18040442053189473882 10951579 204 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Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 688.39 26.49 4.71 1.36 47.46 1.11 -0.13 6.6 -0.69 -11.85 0.23 -0.35 0.04 3.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1465.54 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 380.6 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 1 28 39 47 24 92 3 96 12 119 113 25 14 87 98 85 59 37 68 38 27 69 26 77 61 17 57 97 11 91 102 13 114 5 103 112 79 110 63 89 4 74 104 45 35 62 117 95 78 70 75 109 88 94 55 9 58 71 6 80 51 65 15 115 72 43 23 99 90 56 67 101 46 111 29 86 21 34 93 64 105 53 41 42 54 19 49 32 106 118 30 60 50 10 31 36 84 107 2 48 16 116 7 22 100 81 76 82 108 40 52 83 18 44 20 8 73 33 66 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.57 10 -0.8 11 0.27 12 0.27 13 0.3 14 0.3 15 0.41 16 0.48 17 0.69 18 0.43 2 -0.57 20 0.41 22 0.31 25 0.57 26 -0.15 27 0.12 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.28 4 -0.81 49 0.4 5 -0.66 50 0.37 57 0.15 58 0.15 59 0.15 6 -0.87 60 0.15 61 0.37 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.62 8 -0.62 9 -0.55 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 1 9 donor 3 19 23 24 hydrophobe 3 6 7 20 cation 3 7 8 16 cation 6 21 22 26 28 29 30 rings 6 27 31 32 33 34 35 rings 6 4 5 11 12 13 14 rings 6 7 8 16 20 21 22 rings 36 1 1 0 0 0 0 0 1 80