911502 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 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 9 9 11 11 13 13 13 14 14 15 15 16 16 17 17 18 8 10 12 8 12 13 10 12 20 8 9 10 11 19 14 15 21 22 23 16 24 17 25 18 26 18 27 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 7 8 10 9 11 19 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 5.591 0.0836 -2.2669 -4.5848 -2.2488 -3.383 -0.989 -0.9724 0.1785 -2.2421 1.5127 -3.4802 -2.2838 2.1412 2.1207 3.407 3.3865 4.0297 0.208 -4.2661 -3.2965 -1.6571 -1.8631 1.6667 1.6303 3.8962 3.8595 1.0612 1.331 -2.802 1.1508 1.29 -0.7909 -0.7867 0.7002 -1.4462 -1.5749 -0.8276 0.6012 2.7491 -0.566 -0.5166 0.0201 0.0695 0.3379 -2.5337 -1.2941 3.1409 3.1152 3.1135 -0.809 -0.721 0.2237 0.3118 -0.0007 0.0126 0.0051 0.013 -0.0189 0.0048 0.0013 -0.0023 0.0043 0.0033 0.0029 -0.0012 -0.032 -1.2053 1.2101 -1.2064 1.2089 0.0006 0.0063 0.0126 -0.1509 -0.8517 0.9107 -2.1525 2.1583 -2.1556 2.1571 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000DE88E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 49.6618 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17774995791183964393 10411042 1 17834114530203536019 10498660 4 18411136917956963700 10608611 8 18272087184535136120 10646746 165 18412262835644828236 11132069 177 18410577287991857829 11543360 7 15913030020250546221 12173636 292 18338516314221025645 12236239 1 17749106703840272122 12390115 104 18129113220894526457 12403814 3 17386001759074694693 13140716 1 18265619960393898369 13214271 11 18272086144963289590 13538477 17 18187363233450960106 13583140 156 17022623074389456617 13764800 53 18411143510879280891 13897977 58 18335139808147964744 13965767 371 17392483195094663540 14739800 52 18192698159456034480 15219456 202 17989210334973582614 15375358 24 18202844348532437502 15669948 3 18409442605003963123 15775835 57 18187082841190922136 16945 1 18410854352459336967 18186145 218 17915745275377701161 19862831 5 13686290275416724700 200 152 15213295356776822610 20279233 1 17989771094251024766 20510252 161 18271528576899503681 20645477 56 18412267224489397101 20645477 70 16702029621720167606 23227448 37 18410854403582525373 23402539 116 18339356465901362494 23557571 272 18200317735421200326 23559900 14 18343025463336591070 26918003 58 14634869747140426292 2748010 2 18124306362347473835 3472631 163 18408324393025264316 34934 24 18408317778949408943 350125 39 17977106760276550987 4340502 62 16443355230683160569 474 4 17168716374410272180 5104073 3 18336831904945671450 633830 44 17841710712658163285 7097593 13 17826209823441611162 7364860 26 18196651783477032950 77492 1 17676204693283019554 7808743 9 18410575076522148032 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 344.73 8.92 2.13 0.94 5.02 0.16 0 3.2 -0.01 -2.46 -0.01 0.96 -0.09 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 735.891 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 191.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.18 10 0.62 11 0.03 12 0.69 13 0.3 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 0.15 2 -0.57 20 0.37 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 4 -0.57 5 -0.42 6 -0.49 7 0.03 8 0.62 9 -0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 11 14 15 16 17 18 rings 6 5 6 7 8 10 12 rings 18 0 0 0 1 0 1 0 1 3