54632161 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 68 69 70 71 72 73 9 8 8 8 8 8 8 7 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 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 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 21 22 22 22 23 23 24 24 25 26 26 26 27 27 28 28 29 30 31 31 31 33 33 34 34 35 35 36 37 37 38 36 13 26 18 25 20 24 31 21 32 14 15 20 16 21 22 29 32 65 32 33 69 13 14 17 39 16 40 41 42 18 19 43 44 45 46 47 48 49 50 51 52 53 24 23 54 55 56 25 27 57 58 28 59 60 61 29 62 30 63 30 64 66 67 68 34 35 36 70 37 71 38 38 72 73 1 1 1 1 1 2 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 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 12 13 14 17 39 1 1 13 2 12 16 40 1 1 15 8 18 19 43 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 68 69 70 71 72 73 9.2649 -2.0914 -2.8245 -3.8777 -3.4184 -1.0798 3.4103 -4.477 -1.3508 2.4314 4.6643 -3.7395 -2.2614 -4.6746 -4.9579 -1.2373 -4.2368 -3.9142 -6.27 -4.0489 -1.0322 -1.769 -0.6295 -3.7975 -1.5634 -0.9945 0.7014 -1.1292 1.111 0.1991 -3.1504 3.4988 5.945 6.9948 6.1577 8.2572 7.42 8.4698 -3.8309 -2.0493 -5.7218 -4.5742 -5.1776 -1.2796 -0.2229 -3.6031 -5.2523 -4.2626 -3.6349 -4.3687 -6.1316 -6.6827 -7.0157 -2.7693 -1.7942 -1.0623 -4.7243 -3.0029 -0.9871 -0.05 -1.067 1.3529 -1.7792 0.5096 2.6534 -2.8627 -4.0456 -2.3251 4.5889 6.8428 5.3985 7.5871 9.4527 1.9119 0.0617 -1.0722 2.5203 4.0825 -3.5866 -1.1363 0.6565 -2.9009 0.6667 0.7601 -1.1664 -0.7306 0.0347 -0.128 -1.8775 -1.8535 -0.2782 0.4455 1.9819 -2.7188 -4.2275 -1.3795 2.7983 -0.559 0.952 -0.9905 0.6789 0.252 1.0821 4.9583 -0.0215 0.443 1.3515 -0.778 1.0392 -1.0902 -0.1818 -1.8853 -0.1087 -0.2932 0.7699 -1.1385 -2.3702 -1.4694 -2.6985 -2.2388 -1.1587 0.6754 -0.8519 1.4421 -0.2028 0.5295 -4.1633 -4.941 -4.5893 2.8705 2.3509 1.4786 0.4169 1.696 -1.6951 1.3646 2.0538 1.5864 5.9327 5.0828 4.5702 1.6677 2.3064 -1.5331 -2.0405 -0.4246 -0.124 -2.8938 1.8503 1.2952 -0.6135 1.5044 0.0791 0.0216 -0.7181 1.2109 0.6265 -1.6025 -1.7144 -1.3069 1.1895 -1.7692 -2.8829 2.3134 1.7322 0.1981 0.6327 -1.1567 1.088 -1.0453 1.7478 -2.7628 0.9156 2.2219 1.3858 2.0361 -1.7071 0.5836 0.1153 0.251 -0.525 -0.2534 -1.0297 -0.8938 -0.7812 -0.8425 -1.3362 -2.1077 0.8234 -2.7489 -1.7066 -3.1635 -2.7397 -3.7292 2.7581 3.1309 2.1632 2.5123 0.9342 -1.5899 -0.3291 -1.9093 -1.6235 -1.6378 -1.8039 -2.895 -3.5613 0.4188 2.7522 2.414 1.5838 -1.3036 -2.3237 -2.3118 1.0789 0.7474 -0.67 -1.5286 -1.2866 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03419EE100000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 132.8228 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.817 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17775288232288335201 10369192 42 18337116670436847561 10577160 183 18200586991928396490 10674148 151 14979956939686512683 11007060 377 18341322362078311570 11135926 11 17203329962440659542 11434127 23 17822016384919199587 11578080 2 17983862177836726229 12082328 90 18186805755982057072 12156800 1 17838364087600969775 13690498 29 17773864458302008327 13761468 95 17917151585521289649 13782708 43 13901900103904644610 14674994 50 12031494506236547540 14856354 85 18041293131323802451 14930077 153 18411139147620510172 15183329 4 17988920068304299102 15274700 242 17416700045990841666 15338160 23 13479122493287045975 16628084 112 18056768624451981202 18603816 31 13758065269112692948 19304152 47 18189059711769571981 19309040 13 17838608960439778877 21223535 225 18260542295828628468 21756936 100 18259983764557271201 23198884 109 18411976979564190022 23559900 14 16128361718908491666 392239 28 15068633651397817997 4015057 19 16917062300364649384 44802255 64 18410579478684070322 484985 159 16343699967237931639 57527306 92 17822006511311962749 57527585 21 17972850641719581101 59755656 520 18272092698994089314 6669772 16 17703244909646529783 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 719.61 19.21 3.98 2.7 59.41 1.5 -0.76 8.56 -3.34 -5.82 -2.04 -4.16 -0.17 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1500.846 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 407.9 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 3 107 51 50 16 79 57 81 113 58 89 49 129 72 22 135 42 76 19 119 136 103 127 71 21 115 17 73 111 77 36 100 87 93 125 132 27 96 97 69 86 134 118 112 78 88 128 44 13 80 124 37 120 54 110 68 45 43 28 74 91 66 126 59 108 34 38 99 35 116 95 106 4 102 18 131 83 15 104 32 40 62 84 39 121 75 30 52 92 56 9 46 67 105 11 47 60 85 14 98 101 61 70 26 55 94 65 33 122 133 123 63 29 48 7 130 64 117 41 23 25 53 10 109 114 6 24 2 12 90 82 8 20 31 1 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.19 10 -0.55 11 -0.55 13 0.28 14 0.3 15 0.3 16 0.3 18 0.28 2 -0.56 20 0.57 21 0.54 22 0.3 23 0.09 24 0.34 25 0.08 26 0.28 27 -0.15 28 -0.15 29 0.12 3 -0.36 30 -0.15 31 0.28 32 0.69 33 0.12 34 -0.15 35 -0.15 36 0.19 37 -0.15 38 -0.15 4 -0.57 5 -0.56 6 -0.57 62 0.15 63 0.15 64 0.15 65 0.37 69 0.37 7 -0.57 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.66 9 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 23 25 27 28 29 30 rings 6 33 34 35 36 37 38 rings 38 3 3 0 0 0 0 0 1 3