72200413 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 8 8 7 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 3 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 12 47 25 55 5 6 9 26 7 8 11 27 7 28 29 8 30 31 32 33 34 35 10 36 37 12 13 38 14 39 40 15 41 42 43 44 16 17 18 19 20 45 21 46 23 48 24 49 22 50 22 51 52 25 53 25 54 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 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 10 9 12 13 38 1 1 12 1 15 10 41 2 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 4.7587 3.9069 0.2597 -2.5779 -0.5646 -0.2354 -2.0159 -1.6852 1.724 2.6095 -4.0129 4.0151 2.7154 -4.7537 3.9843 -5.4641 -4.7303 4.625 3.3172 -6.1512 -5.4173 -6.1278 4.5985 3.2907 3.9312 0.1418 -2.5635 -0.1587 -0.4534 -0.129 0.3857 -2.0905 -2.6144 -2.0235 -1.7364 1.9415 1.8814 2.1257 -4.558 -4.0395 4.5641 3.2434 3.2596 1.7271 -5.4882 -4.1903 5.6032 5.1487 2.8224 -6.7039 -5.4011 -6.6631 5.0995 2.7699 3.4026 -1.4972 4.269 -1.837 -1.1648 -2.2551 -0.5495 -2.4338 -0.7193 -1.7644 -1.9518 -1.3878 -1.3072 -3.4382 -0.0881 0.1824 0.4424 0.5866 0.7041 1.034 1.6479 1.792 2.3225 2.0773 2.4071 2.9288 -2.5764 -0.3743 -3.203 -1.4829 0.2415 -0.3122 -3.2761 -2.6994 0.239 -1.4505 -2.5546 -0.8038 -1.4867 -2.0074 -1.9536 -1.8233 -4.0013 -3.5711 -3.8895 -0.0723 0.1807 -1.0224 0.0529 0.6502 2.0614 2.3163 3.2609 2.4779 3.0601 4.7047 -1.5883 0.6074 0.3942 0.5118 1.5876 -0.2188 1.1634 -0.6522 0.7293 -0.5146 0.0397 -0.3813 -0.8912 -0.115 -0.1157 0.9618 -1.3355 1.0082 -0.9963 0.818 -1.4793 -0.4026 1.2516 -0.753 0.3709 -0.3109 1.276 1.9561 2.3569 0.5323 -1.0856 0.4632 2.0431 -1.0581 -1.4692 1.4579 1.2297 -1.3814 0.7645 -0.9006 0.416 -0.1141 -1.832 -1.0226 1.9186 -2.1867 -1.5016 1.7028 -1.8839 1.6565 -2.4303 -0.5147 2.1286 -1.4481 -0.1011 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 044DB0DD00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 63.6521 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10763959 59 18410579500638558710 11070050 100 16298387924667962019 11595378 159 15213295284073511695 1200032 147 16299540282269699758 12422481 6 16950554468113086365 12633257 1 17023738065105429710 12664476 115 18261685809000102123 12769317 202 18343013428331708560 13561361 72 17967526840087018965 14251764 38 18117559754208730812 14848178 96 18410855481745650793 14950920 106 12829200062444270983 15183329 4 15769773551051564649 16988056 13 18341620287571297412 20691028 202 18270121206928388801 20715895 44 18411975867193859000 21033648 29 17967819331944194373 21315763 129 18335416923675016571 21388113 180 18267019646943697728 21475661 188 18335135427703257554 21968339 14 17704066313936356056 22122407 14 18194973937940108521 23559900 14 18412266099514687306 2838139 119 18411130325698784703 2916195 48 18335138692079064147 3459 39 17313093138657647583 34797466 226 18131637794349933151 3680242 22 17968087595321915256 376196 1 18338516456002951786 44317340 157 18343304756375060375 495365 180 18271806856589305346 5104073 3 18113335310777184171 53794403 172 18187656846295887508 550186 83 16878216524238052108 57724786 102 18271812259837271681 633830 44 18410285917717056599 9995097 60 18408605859649007637 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 497.77 15.72 4.12 1.37 15.28 1.67 0.03 11.81 0.86 -4.39 -0.43 0.04 -0.09 2.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1038.535 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 281.6 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 4 94 96 98 24 54 102 113 13 48 47 35 8 114 15 71 28 107 95 10 116 77 44 37 73 11 52 87 49 89 26 9 91 69 93 97 105 103 82 20 55 117 90 79 14 83 108 110 75 104 78 81 40 67 22 62 51 32 21 66 45 109 41 29 7 46 25 36 17 23 86 50 61 118 59 68 85 101 19 84 65 76 88 80 57 111 53 27 115 72 16 112 12 100 39 58 43 34 18 5 3 60 2 30 70 31 106 63 33 64 38 120 42 119 99 56 92 74 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.68 11 0.14 12 0.42 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.45 3 -0.96 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 0.5 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.45 6 0.5 9 0.5 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 1 donor 1 13 hydrophobe 1 2 donor 1 3 cation 1 3 donor 6 14 16 17 20 21 22 rings 6 15 18 19 23 24 25 rings 6 3 4 5 6 7 8 rings 25 2 2 0 0 0 0 0 1 2