54697136 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 8 8 8 7 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 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 13 15 15 15 16 16 17 17 18 18 19 12 36 9 14 13 14 31 6 7 20 21 8 22 23 9 24 25 15 26 27 10 12 14 12 13 16 17 28 29 30 18 32 19 33 19 34 35 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 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 -0.1112 -1.8671 0.3178 2.1434 -3.7436 -3.8179 -2.3005 -5.2644 -1.4394 -0.0135 1.9741 0.5462 2.7414 0.8172 -5.3449 2.6013 4.0985 3.9575 4.705 -4.1944 -4.3253 -3.2569 -3.3567 -1.8707 -2.2912 -5.7241 -5.8463 -4.9225 -6.3878 -4.7988 2.7236 2.0508 4.6887 4.429 5.7584 -1.0362 -1.646 0.6901 3.0168 1.6544 0.9808 -0.5429 1.4749 -1.034 0.9415 0.7247 -0.7038 -0.499 0.3917 1.8966 -2.5458 -1.9555 0.2521 -2.0997 -0.9971 1.3075 1.4373 -1.017 -0.8672 1.1784 2.5688 -0.7333 -0.5693 -2.8758 -2.8752 -3.0433 2.4329 -2.8392 1.1077 -3.0751 -1.1116 -1.4238 -0.8432 -1.7766 0.198 0.3762 0.3877 0.4929 0.4756 0.4385 -0.653 -0.3438 -0.1387 -0.4508 0.2707 0.0967 0.5767 -0.2347 0.5785 0.0717 0.4778 -0.5573 1.1973 -0.3194 1.4339 1.4393 0.4205 -0.5102 1.243 1.5312 0.5348 -0.2312 0.6759 -0.548 0.8961 -0.0074 0.7154 -1.0397 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03429CB000000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 40.7074 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.621 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11796584 16 17676200291242248043 11806522 49 18335423482374602459 12032990 46 18338517439396838308 12596602 18 17274825778587254891 12633257 1 18269572593279700683 12670543 26 8574435357036803984 12892183 10 17989485199636993848 13103583 49 18129114350554652553 13140716 1 18198904704086986328 13214271 11 18199181793965274349 13544653 18 18334585659146814707 13675066 3 17845929628688398528 13740256 8 18409169883296877450 14178342 30 18057341504401108161 14251764 30 18128832858440874822 14252887 29 17917153805987200414 14341114 176 18342748399027269931 14787075 74 18186526518387810898 14790565 3 17327745505002637325 15196674 1 18411420587703913817 15352361 1 18409169922189057651 15375462 189 17989196028337351304 16945 1 18269821057190709772 18785283 64 18264484173430752744 19141452 34 18335707079587728073 200 152 18058998528696127085 20028762 73 18130505335902085439 20261772 1 18131348626527567543 20281475 54 18334021583690649517 21267235 1 18341336617681688302 21637258 2 16805591548240736890 21673915 165 18410576210309098707 221490 88 18336550503378666169 22620623 9 16878494640913704197 23559900 14 18409441506178059777 26918003 58 18338229345580287856 2748010 2 17766544769484226852 2838139 119 9655301393504186955 3286 77 18408606989336364517 465052 167 18411426136860007215 5104073 3 18199178504320733794 76465 3 17968371264884677682 9709674 26 18189059857940521523 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 368.42 10.21 2.66 0.9 7.54 0.07 0.22 -7.43 -2.93 0.6 -0.22 0.3 0.04 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 776.929 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 205.6 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 2 50 127 122 8 117 11 113 99 37 93 10 71 109 69 115 26 29 104 55 36 103 88 114 72 83 48 102 49 23 126 12 52 105 31 33 61 118 39 110 44 124 18 89 125 7 53 14 5 111 101 92 91 97 3 41 94 120 100 32 1 79 45 70 54 81 25 123 90 84 21 28 112 46 16 119 4 47 98 19 62 17 108 85 34 106 42 116 96 43 121 78 56 24 64 75 86 67 76 107 13 65 20 27 68 15 30 73 95 22 80 87 58 74 60 82 77 35 66 40 57 6 51 38 9 63 59 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.53 10 0.03 11 0.03 12 0.05 13 0.12 14 0.62 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 3 -0.57 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 4 -0.55 7 0.06 9 0.49 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 4 5 6 7 8 hydrophobe 6 11 13 16 17 18 19 rings 6 4 10 11 12 13 14 rings 19 0 0 0 0 0 0 0 1 36