53015563 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 16 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 11 11 11 13 13 14 16 16 16 17 17 17 18 18 18 7 11 12 15 6 12 16 9 15 24 7 10 13 10 14 15 17 18 19 20 12 21 22 14 23 25 26 27 28 29 30 31 32 33 34 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 -3.1658 -4.9606 2.362 -2.6475 3.3388 -1.4908 -1.599 0.9288 4.7029 -0.2049 -4.1598 -3.9646 -0.4551 0.804 2.2427 -2.4386 5.0457 5.6618 4.794 -0.0704 -3.9069 -5.213 -0.5337 3.1835 1.653 -2.0136 -1.7744 -3.38 6.0715 4.3732 4.9496 6.6955 5.4188 5.6062 -2.0591 1.1976 1.5394 0.9797 -0.2553 0.1266 -1.2695 -0.1452 0.2131 0.6703 -0.8961 0.5062 -2.082 -1.521 0.4471 2.4117 1.1025 -0.966 0.8121 1.7435 -0.928 -1.1739 -3.1616 -1.0847 -2.1952 2.8544 2.5654 2.9272 1.4779 1.9658 0.5561 -0.622 -1.5898 -1.6031 0.4326 0.2541 -1.0147 0.0882 0.0816 -0.0036 0.1362 -0.2362 -0.0121 -0.1841 -0.4943 0.0196 0.095 -0.0962 -0.4323 0.3038 1.1765 -0.1139 -0.9262 -0.2927 -1.5594 -0.3881 0.2053 0.6452 -0.1559 -0.6023 1.1602 0.5143 1.1017 1.2266 2.1214 -0.2229 -0.9812 0.7759 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0328F40B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 50.2193 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.464 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18336261335957727415 11132069 177 18410015437813866885 11315181 36 18187364367976246104 11401426 45 18413386553296840959 12107183 9 17759235194501902378 12236239 1 17894349990830310912 12251169 10 18187366523569832812 12390115 104 18056775234259054209 12403259 226 18269832163264182209 12403260 363 18411698828633813965 12507560 40 18272647987569275504 12596602 18 17604423115482010536 12670546 56 18410003347649870242 13140716 1 18265905824932875409 13214271 11 18342455967536466951 13380535 76 18409452470712588655 13403585 85 18342167921312612544 13675066 3 18342177808295640018 14251764 18 18408599263354798386 14420673 8 18191868929893394002 14573314 32 18272658922366289246 15042514 8 18265057006146172099 15196674 1 18409732906180242860 15256400 18 18410013200341614494 15536298 74 18341334383871588958 16945 1 18337122185238165367 17804303 29 18410296942997714932 17862501 102 18334855021898993010 1813 80 16732702727839228254 19489759 90 18341891887658259680 200 152 17703789236594822951 20300324 65 18131629006719828967 20510252 161 18272091612398414384 20645477 56 18413111645156223292 21033648 29 17846484964091949224 21267235 1 18335148626143429139 21524375 3 18409732845992782399 2306618 200 18201168710487507267 23402539 116 18341888602150735773 23557571 272 18131356344689286871 23559900 14 18343301483699385312 2916195 48 17988633134202661408 335352 9 18408606950623481125 34934 24 18340482267171507237 351380 180 18272929444765003064 3545911 37 18410014303684102823 4214541 1 18410293605760724564 5104073 3 18261393411779367432 559249 180 18334290946791279930 573450 72 18261385676537888162 58051976 378 18412827954356202893 59755656 215 18339082566798595238 69090 78 18273212019211208606 7364860 26 18197500619069461807 9709674 26 18341058462118865078 9965369 4 18337105662367291010 9981440 41 18335139770021170259 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 352.58 10.96 2.14 0.78 9.96 0.01 0.05 1.26 1.22 -1.66 0.2 0.39 0.11 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 725.356 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 204.8 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 9 8 5 12 6 2 3 10 11 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.33 10 -0.15 11 0.29 12 0.57 13 -0.15 14 -0.15 15 0.54 16 0.3 2 -0.57 20 0.15 23 0.15 24 0.37 25 0.15 3 -0.57 4 -0.48 5 -0.73 6 0.12 7 0.1 8 0.09 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 2 acceptor 1 3 acceptor 1 5 donor 3 9 17 18 hydrophobe 6 1 4 6 7 11 12 rings 6 6 7 8 10 13 14 rings 18 0 0 0 0 0 0 0 1 4