70732340 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 17 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 16 17 17 19 19 20 21 21 22 22 23 23 24 20 14 18 14 15 16 10 39 40 17 18 19 8 9 10 25 11 26 27 12 28 29 14 30 13 31 32 13 33 34 35 36 17 37 38 18 41 42 43 44 20 21 22 23 45 24 46 24 47 48 1 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 2 2 1 1 1 1 2 1 1 10 5 7 14 30 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 -2.2364 2.4054 -2.2519 0.593 3.7372 -2.1237 3.7688 4.7675 2.8922 2.9049 5.6072 3.7353 4.7325 1.9552 0.0871 -0.3844 -1.4077 -1.652 -3.3348 -3.4894 -4.367 -4.6763 -5.5541 -5.7087 4.3457 5.4607 4.2339 2.2452 2.2339 2.4081 6.2627 6.2571 4.2761 3.0799 5.3644 4.1891 0.3134 0.6003 4.3123 3.1454 -0.6543 0.0589 -1.6264 -1.7616 -4.2666 -4.8129 -6.3585 -6.6331 -1.9955 2.0586 1.0286 1.4898 2.1782 0.7096 -0.0552 -0.5631 -1.2024 1.0652 -1.7206 -2.3589 -2.8553 1.5836 0.9476 1.9758 1.1686 1.1352 -0.0512 -1.2975 0.4814 -2.0113 -0.2324 -1.4788 0.3316 0.2274 -0.8918 -1.5737 -0.8618 0.6755 -2.0981 -1.3584 -2.0334 -3.183 -3.6368 -3.313 -0.1247 1.4282 1.9073 2.9347 2.9991 2.0048 2.2361 0.6346 1.454 -2.9839 0.1828 -2.0343 1.2811 1.4405 2.1846 0.0962 -1.0857 -0.1412 -0.0822 -1.1308 0.4383 -0.6579 -0.5957 0.971 -0.0712 0.3953 -1.1618 1.0614 -1.3314 1.1135 -0.2886 0.3182 -1.0608 0.153 -1.2263 -0.6194 0.7712 -1.4375 -2.0319 -0.3666 1.2452 -1.5446 -1.3887 0.2104 1.8683 1.2748 0.3654 -0.907 -1.1726 -2.0008 -1.8815 -1.4292 0.7772 2.0621 -1.4566 -2.2202 -1.5358 0.619 -1.8264 -0.748 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04374A3400000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 73.9432 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 13551483553013748820 117089 54 17984714311785626446 11719270 70 18264202677543383040 11796584 16 18413672409330085039 12596602 18 15410607082279482558 12633257 1 18199201602116735522 12760667 363 18272369750570755023 12788726 201 17704085009354281417 12895836 83 12468649325865538607 12925494 130 10518893023343860403 13103583 49 17917163714207584299 13402501 40 18334575737224462222 13533116 47 18342737455139415081 13955234 65 18056754553812241056 14178342 30 16772685303540400024 14251751 18 18114165411885596018 14341114 328 12751233748553016475 14848178 5 18341326717312559594 14866123 147 18053102822524980217 14910302 57 18187633722207172733 14931854 50 18187368679992315734 15183329 4 18260260820677207677 15188451 53 15625927782036976053 15352361 1 18411136905325360234 15475509 8 17603863365574623981 15664445 248 17458904959043151884 17349148 13 16988567952497872517 17857418 61 18413108342342248910 193927 3 18059582373142963566 19784866 240 18341051834962760580 20028762 73 17560794459257861095 20645477 70 18259981591678391812 21033650 10 16733257946250461397 21279426 13 18335973199987439671 21315764 119 17968091980815918519 21703447 108 18201145633502184088 21756936 100 9006756693248658132 21857420 4 11547009757196721110 2215653 11 18335410275693279911 22393880 68 18040989622748202879 23227448 37 9078819806187595265 23559900 14 18334852861456986469 25222932 49 17485077832350949815 2838139 119 8574428699458154290 2871803 45 18114180847913603074 3004659 81 18259981570024213582 312423 11 18131361812256637712 312425 83 17385445435744095588 33382 64 18337113479376366811 339767 52 18410004412918122474 345986 75 17274827973399737873 34797466 226 17386285523306066413 3729539 64 18188484675746622475 38570 142 13325421862653077226 4017518 198 15162323780900645674 46194498 28 16952548024375339023 463206 1 18341047540186043975 465052 167 18131915983101272910 474 4 9727633895212934884 5104073 3 17632580443858417697 59682541 35 18201422689896030762 59682541 52 18262221279942960527 7970288 3 18199468766843522238 960060 61 17748830704735913134 9709674 26 18188208835608287195 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 469.1 13.12 2.85 1.46 0.96 0.83 0.34 9 -4.33 -2.31 0.57 0.49 -0.44 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 976.585 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 265.9 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 3 22 137 111 169 1 83 13 88 103 128 86 98 59 20 9 108 78 28 38 47 160 89 87 119 50 79 162 81 49 33 120 109 172 40 136 24 147 66 53 151 17 158 69 74 133 142 91 62 153 166 161 95 10 93 99 152 145 114 123 157 170 41 57 7 96 43 27 115 85 60 121 141 42 138 129 126 127 35 167 140 39 107 117 154 11 84 132 19 155 159 32 70 44 100 61 45 37 75 134 171 149 110 77 144 148 102 21 90 124 23 72 51 139 106 112 71 146 52 4 150 92 65 101 55 15 63 68 164 6 34 80 67 29 12 122 58 97 18 131 118 165 125 56 173 105 163 54 30 36 64 26 168 113 46 73 2 48 16 94 14 135 25 104 116 8 82 143 156 31 130 5 76 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.18 10 0.33 14 0.57 15 0.3 16 0.36 17 0.3 18 0.57 19 0.12 2 -0.57 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 39 0.36 4 -0.66 40 0.36 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.99 6 -0.48 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 6 19 20 21 22 23 24 rings 6 4 6 15 16 17 18 rings 6 7 8 9 11 12 13 rings 24 1 1 0 0 0 0 0 1 2