19686834 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 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 16 17 18 18 19 19 20 21 21 22 22 22 23 23 25 26 26 26 27 27 27 17 19 14 15 16 25 24 27 24 10 11 14 12 13 15 14 17 36 12 28 29 13 30 31 32 33 34 35 16 21 18 20 24 20 22 37 23 38 26 39 40 25 41 42 43 44 45 46 47 48 1 1 2 2 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 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 -1.9196 -0.982 4.9943 4.8667 -5.4352 -4.0872 0.3428 3.0913 -1.9197 0.761 1.2344 2.1906 2.6558 -0.8475 4.2833 4.6628 -2.5621 -3.6529 -3.1013 -3.9651 4.8667 -3.0924 5.2187 -4.3757 5.2046 -2.2343 -6.1978 0.7117 0.0895 0.9066 1.2216 2.5003 2.2351 3.334 2.7053 -2.5066 -4.7793 4.7736 -2.7364 -4.1187 5.4528 5.4006 -1.1877 -2.2731 -2.5922 -5.5612 -6.6511 -6.9935 -0.3866 3.8265 0.5536 -0.3435 -0.5951 1.2394 1.5833 1.0278 1.5843 0.5623 1.8186 0.8115 2.0779 2.2217 0.3237 -0.7125 0.4095 -0.2531 -1.6221 -1.4301 -2.0639 -2.7159 -2.5571 0.2107 -1.4718 -3.907 -0.192 -0.4062 0.5281 2.6145 0.8959 -0.0276 1.72 2.1535 3.0268 2.1618 -2.1094 -2.6266 -2.3585 -3.0675 -3.576 -1.3423 -3.6132 -4.6982 -4.3215 -0.1706 0.788 -0.9256 -1.6635 -0.9289 -1.5162 1.7092 1.7435 2.0151 -0.5709 -0.2865 0.1101 0.3822 -1.7007 0.859 -1.2143 -0.4561 -0.5364 0.4174 -0.2903 0.2283 -1.5672 -0.5115 0.2632 -2.5625 1.5422 1.3846 2.3871 -2.1236 2.8866 -0.1282 1.246 -2.3728 -2.2956 1.4821 1.4711 -2.0697 -0.6671 0.7079 -0.2898 -0.6548 -3.5367 -2.727 1.8144 3.4414 -1.9902 -2.8788 -1.1751 3.776 2.7109 3.0406 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 012C65B200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.4015 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 67 17132120152440881307 10319926 262 16917074377295830415 10928967 22 18408877426353080750 11135926 11 17751361896847329612 11370993 144 16559030476289882214 11991303 11 17315630686978070197 12422481 6 18199755747429566703 12553582 1 18334573581108285356 12633257 1 17775283871846873304 13103583 49 18131346436183625046 14251764 30 17313111868972933483 14480069 147 17603584088988185402 14840074 17 18411702062623056847 14844126 61 18265314132472928569 14848178 5 18264464270736542766 14848178 96 10879983692929184370 15537594 2 18336271214508816782 16728300 4 18334021562706228931 17492 89 17968942972946178896 1813 80 18333457542599433076 19303781 99 17750784455907003474 19377110 9 18409726284021719824 193927 3 18040151782308832496 20554085 129 16916513537147259019 20693207 138 15936410069573358017 20764821 26 18187369882287909018 21033648 29 17346050961299118945 21133410 221 16826694208472876778 22393880 68 14996550781662040696 235170 7 15140957357425415962 23598288 3 18189050902338194925 2838139 119 13470138311336667841 312425 54 17489582342975986754 3459 110 15480958328691336502 34797466 226 14707501333503041879 44062 13 17531799126541806884 46194498 28 15358270397669354654 463206 1 18263350537987097070 5104073 3 17846212323293215050 7064713 232 17847061073319107174 7970288 3 18041002855648132531 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 524.93 13.68 3.68 2.62 6.26 0.27 -0.83 8.25 -9.75 -0.46 2.47 -2.69 1.45 -3.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1086.576 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 89 17 62 51 103 119 3 26 80 38 34 58 41 29 49 36 11 60 28 88 42 105 102 117 87 20 48 112 68 82 4 45 76 91 113 30 33 59 14 32 43 61 65 69 95 100 85 107 64 39 9 77 21 10 96 118 52 98 104 56 92 84 37 109 73 57 16 101 81 44 19 90 75 8 25 7 12 35 94 24 54 78 47 27 74 86 63 2 108 116 6 106 71 22 115 46 50 5 114 13 83 66 67 55 111 23 120 18 99 15 40 110 72 31 93 97 70 79 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 10 0.3 11 0.3 12 0.3 13 0.3 14 0.5 15 0.71 16 0.05 17 0.1 18 -0.09 19 -0.14 2 -0.38 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 0.81 25 -0.01 27 0.28 3 -0.57 36 0.37 37 0.15 38 0.15 4 -0.28 41 0.15 42 0.15 5 -0.43 6 -0.57 7 -0.66 8 -0.66 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 9 donor 5 1 17 18 19 20 rings 5 4 16 21 23 25 rings 6 7 8 10 11 12 13 rings 27 0 0 0 0 0 0 0 1 4