70106098 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 74 75 76 77 78 79 80 81 82 8 8 7 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 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 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 25 26 27 28 28 29 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 40 41 41 42 42 43 13 15 8 15 16 11 12 17 13 14 55 26 29 68 27 30 69 9 10 13 11 44 45 12 46 47 48 49 50 51 15 18 52 19 53 54 20 56 57 21 58 59 22 60 61 23 62 63 24 26 25 27 28 64 65 29 31 30 32 66 67 35 36 33 34 37 70 38 71 39 72 40 73 41 74 42 75 39 76 40 77 78 79 43 80 43 81 82 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 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 14 5 15 18 52 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 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 74 75 76 77 78 79 80 81 82 -1.9593 -2.53 -1.1037 1.0254 -3.2523 -7.5823 3.1663 -0.8414 0.4725 -0.7403 0.9315 -0.2693 -2.0388 -3.4706 -2.3487 0.0164 1.5071 -4.8368 0.78 3.0094 -5.9515 1.9549 3.7869 -6.4633 3.3177 -6.6595 1.8939 5.2683 -7.4853 4.0564 -6.1544 3.9957 -8.2166 5.4448 5.833 6.0744 -6.8775 5.3843 -7.8923 6.0958 7.2039 7.4453 8.0101 0.372 1.3062 -0.0555 -1.6989 0.2659 1.9092 -0.18 -1.0277 -3.4118 0.6633 -0.3935 -4.054 1.3408 0.9694 -4.9919 -4.8927 1.1547 0.1092 3.2507 3.3314 3.6008 3.4484 -6.5905 1.0612 -8.2398 3.4167 -5.3667 3.4602 -9.0068 5.9996 5.2148 5.6458 -6.6436 5.9125 -8.4412 7.174 7.6435 8.0731 9.0775 1.7158 -3.0185 -1.3363 2.3408 0.1149 0.8795 -5.1817 0.1419 0.4792 0.7373 1.9379 2.1946 0.7224 -0.8349 -1.8569 -2.2701 3.7178 -1.4959 -2.4098 3.7769 -0.4855 -3.3514 2.9362 0.1655 -3.0363 -0.0258 -4.6773 2.9547 1.0164 -4.2018 0.1123 -1.868 1.8199 -4.2574 1.9935 3.9332 0.9105 -1.9086 1.7504 -3.0861 2.0108 3.9506 2.9893 0.2245 -0.1163 0.1531 0.7043 2.6052 1.9981 2.4998 2.8426 -0.3044 -2.0133 -3.2532 0.5205 4.1016 4.3912 -2.2266 -2.0609 -1.4371 -2.7639 3.4731 4.8238 3.3048 1.8927 -0.26 -5.3094 1.3763 -6.1353 -0.5373 -0.9395 2.4741 -5.1735 1.2269 4.6884 0.8736 -1.0102 2.3618 -3.0951 1.2622 4.7127 3.0028 -2.4288 -0.0896 -0.8544 -0.1545 -1.4656 -1.1318 -0.0685 -0.9247 -1.6896 0.4977 -1.5603 0.5156 -1.7065 -0.3976 -0.4589 -0.9527 -0.047 -0.5365 0.3619 -0.3189 -0.496 0.2628 0.6972 0.6613 0.5246 -1.5824 -0.0995 0.4192 0.2347 0.3093 2.035 0.9252 1.1167 0.4754 -0.419 1.0007 2.9289 1.0953 2.4745 0.8733 -0.6759 0.7439 -0.0944 -2.7524 -1.3002 1.1184 1.0209 -2.1188 -2.0501 1.5658 0.0576 0.556 -1.7965 -1.2203 -1.9375 0.9683 -0.7265 0.2676 -1.477 0.6862 1.1547 -1.3433 -0.2405 1.7143 0.6922 -2.6357 -0.3751 -1.7169 -0.2904 2.4059 1.1016 0.764 0.3028 -0.8789 1.6542 3.9895 1.4035 3.1863 1.0111 -1.3286 1.1963 -0.2944 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042DBBF200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 105.193 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.311 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10864689 126 18338240479211477950 10908659 184 18190720013245958018 11135926 11 18336822090945464492 12133447 93 18197229246684065412 12677640 9 17908982106932267784 13560911 43 18116137880608006258 14028597 1 18131360733987809632 14040222 383 18121778598105659298 14394314 77 18338797922057268820 14444916 359 18337111284701112140 15392192 104 18335416928645100691 15400415 2 17977093892993148860 15664458 105 18044366132921409699 15927050 60 18196362843963232894 16067689 134 18341054107143144732 19311894 1 17256800097879700498 20156587 191 18043240259232789813 21927370 108 17979073786811290146 23522609 53 17917715673751528323 394071 54 18411135797239830179 4169191 19 18412258459104750301 5109719 28 18334570214487103586 5265222 85 17901385920609266436 5385378 56 18409449206310447637 563151 74 18339092583210780371 58083652 198 18263917761954801691 6371380 46 18126842931320523744 9896288 288 17979921832219660495 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 848.28 23.68 6.89 1.78 20.82 4.58 0.34 -16.74 9.76 -18.54 1.27 3.72 -0.82 -2.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1863.698 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 455.5 Conformer RMSD 7 2012.05.21 1.8 Diverse Conformer ID List 6 2012.05.21 1 48 7 82 9 79 94 86 65 73 99 52 70 91 68 46 81 116 72 127 12 121 104 17 114 20 92 39 56 90 102 93 118 115 84 120 110 109 43 112 54 36 18 125 47 42 62 16 64 8 14 44 89 60 32 97 87 41 124 103 78 19 126 25 6 123 21 77 100 4 67 122 69 40 24 107 63 88 35 119 111 37 23 11 75 50 38 98 113 13 58 108 129 45 28 51 76 96 57 105 83 95 80 59 74 34 66 2 71 5 29 85 61 15 33 101 27 53 31 22 55 30 128 3 26 117 106 49 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 56 1 -0.57 11 0.27 12 0.27 13 0.57 14 0.36 15 0.57 16 0.3 17 0.27 18 0.18 19 0.18 2 -0.57 21 -0.18 22 -0.18 23 0.14 26 -0.3 27 -0.3 28 -0.14 29 -0.15 3 -0.66 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.81 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.73 55 0.37 6 0.03 66 0.15 67 0.15 68 0.27 69 0.27 7 0.03 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 0.36 80 0.15 81 0.15 82 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 5 6 21 24 26 29 rings 5 7 22 25 27 30 rings 6 24 29 31 33 37 39 rings 6 25 30 32 34 38 40 rings 6 28 35 36 41 42 43 rings 6 3 5 8 13 14 15 rings 6 4 8 9 10 11 12 rings 43 1 0 1 0 0 0 0 1 4