70536773 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 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 18 18 19 19 20 20 21 21 22 22 23 6 38 9 11 17 5 6 24 25 7 26 27 9 28 8 29 30 10 31 32 33 34 35 36 37 12 13 15 39 16 40 15 16 17 41 42 18 19 20 21 43 22 44 23 45 23 46 47 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 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 6 1 4 9 28 3 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 4.1367 1.4918 -3.8579 4.9885 6.3975 3.8438 7.4859 8.8779 2.4811 9.9622 0.233 -0.5964 -0.2202 -2.3321 -1.8789 -1.5027 -3.6695 -4.8611 -6.1217 -4.7128 -7.2342 -5.825 -7.0857 4.9704 4.802 6.4272 6.6171 3.8196 7.4261 7.3133 9.0611 8.9378 2.2998 2.4714 9.9498 10.9487 9.8267 3.4129 -0.2485 0.382 -2.5165 -1.8481 -6.2653 -3.749 -8.2159 -5.71 -7.9517 1.9465 0.9883 -2.3943 -0.0896 0.1347 0.5489 -0.5943 -0.2629 0.3919 -1.0101 0.4534 0.4916 -0.1295 -0.6362 -0.0532 -0.6744 -1.2037 -0.4012 -0.9964 0.9441 -0.2465 1.6941 1.0988 0.3056 -1.1681 -0.1978 1.2093 0.1481 -0.3087 -1.6759 0.8151 -0.5267 -0.6808 0.9066 -0.7457 -0.7581 -2.093 2.3572 0.9444 -0.1547 -0.018 -1.1208 -2.0422 1.4437 -0.7097 2.7417 1.6828 0.499 0.5611 0.6008 -0.3982 0.1565 0.3942 -0.6335 -0.0937 -0.2727 -0.8536 0.5001 1.6211 -0.6833 0.375 1.5585 -0.7458 0.3101 -0.1006 -0.1453 -0.4379 -0.5274 -0.8199 -0.8647 -1.4227 -0.4751 1.2015 0.1603 1.4139 -1.6907 -0.5803 -0.1714 0.9686 -0.4164 -1.2407 -1.9158 -0.4521 -0.7672 1.0023 2.5455 -1.5866 2.4381 -1.6748 0.1126 -0.4154 -0.5622 -1.0825 -1.1622 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04344E4500000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.1198 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 8358259233259433596 10299344 5 17385441016781948882 106641 1 11167936966280445078 10670039 82 18114455687641134653 10674148 151 17894345588858390432 10730089 173 18113334198623259965 11315181 36 18201444696437893736 11408170 108 16271658797540202374 11408170 132 18260553329816097884 11638347 137 12895359872612608196 11719270 70 18201999920162504478 12838862 33 17917698090487682342 13177829 20 11455885867386913394 13533116 47 17168129110419901352 13885169 127 18408885114254421612 13914758 101 18410573955261007024 13964095 4 18260829293267552836 14251752 14 18408037407594625216 14251764 18 17458057162109485362 14251764 46 17632858620611136367 15183329 4 18334855000303006505 15419008 91 18269255981181693120 15690457 1 16988561299857333558 1768 4 12468648235539951374 18006028 8 16988843878324180208 195137 175 17821736031113958900 21095123 145 10809354334104048888 21365058 27 16008749100328612609 21781055 127 16588012482376830096 21792961 116 18202002132207357123 220451 1 16370716058890965402 22224240 67 13542463164347043060 23198884 109 18260827112120570217 23536379 177 18333446551993997225 23559900 14 18059286694598954049 2835820 82 16010136598837061810 28498 318 18342739603250797718 3004659 81 18409164429031335720 3009799 131 17632854226901979105 3711267 37 13407082470709490950 4073 2 17749674103242877050 59521270 166 18187082820096050094 59682541 35 8862933987744491620 5969126 39 16343704305287237449 59755656 215 18408885109643014670 59755656 520 16153704341216167771 6126387 218 18342735213783905592 9663363 56 11095882671478994663 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 27.26 1.43 1.09 52.69 0.08 -0.26 3.24 9.37 -1.53 -0.04 -0.35 -0.08 1.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 944.112 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 66 115 36 39 45 63 34 99 108 104 37 85 103 19 21 97 83 89 62 30 54 24 13 56 91 53 29 41 77 111 55 76 71 42 67 109 16 88 64 87 5 23 47 69 40 106 22 14 49 90 32 93 92 114 51 33 70 48 2 79 8 86 82 25 112 52 100 10 96 61 46 107 110 15 60 44 75 59 95 7 116 11 94 6 27 31 73 43 38 1 78 9 68 12 81 74 4 65 80 113 26 50 105 57 35 98 84 102 28 72 18 101 20 17 58 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.68 11 0.08 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 0.4 18 0.09 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 38 0.4 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 6 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 4 4 5 7 8 hydrophobe 6 11 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings 23 1 0 1 0 0 0 0 1 1