71466573 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 8 7 7 7 7 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 2 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 15 15 16 16 17 17 18 19 20 21 21 22 12 12 13 34 14 38 39 19 21 20 22 7 8 12 23 9 24 25 10 26 27 11 28 29 11 30 31 32 33 14 15 17 16 35 18 19 18 36 37 20 40 22 41 42 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 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 37 38 39 40 41 42 -1.3277 -1.3599 -0.5281 3.2164 5.1976 -3.4069 -3.9239 -3.9934 -5.4496 -5.519 -6.0345 -1.9119 0.0114 0.4178 0.9625 2.3199 1.7753 2.7263 3.3066 4.2797 4.1343 5.1073 -3.7135 -3.5436 -3.5584 -3.6163 -3.6637 -5.83 -5.786 -5.9016 -5.9045 -7.1283 -5.7726 -2.0065 0.713 2.1059 3.7792 -0.2052 -1.5192 4.3621 4.0624 5.8445 -1.3366 1.0156 3.7402 -1.2749 -1.5092 -0.1954 -1.3816 -0.188 -1.4242 -0.2293 -1.4131 -0.258 1.3572 2.6907 0.337 0.6503 3.004 1.9837 -0.4075 -0.5226 -2.2616 -2.3767 0.7237 -1.3274 -2.3292 -1.0482 0.7068 -0.5606 -2.3215 0.7042 -0.29 -1.3745 -2.348 1.7978 -0.7138 4.0388 2.2491 4.6986 3.5607 0.1644 -2.959 -3.1698 0.2018 0.1462 0.0472 -1.0726 0.8989 0.2705 1.0865 -1.1418 1.1089 -1.1145 -0.3008 0.2013 0.0736 0.0256 0.0504 -0.0203 -0.0454 -0.0682 -0.0449 0.9235 -1.0971 -0.1288 0.7881 2.114 0.6693 -1.7106 -1.6839 1.6682 1.6406 -0.6837 -2.1384 -0.2459 -0.8115 0.1502 0.0898 -0.0845 -0.1288 0.012 0.1025 1.7582 -1.9225 -0.1492 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04427E4D00000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 72.2086 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.677 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410857625219018352 11265709 11 18412265017266759456 11796584 16 17676200277661085386 12107183 9 18270415880122971585 12363563 72 18337682935899227802 12422481 6 17488753263720689639 12516196 113 18411416219864618018 12553582 1 18341901792222311030 12596602 18 15554726672438483691 12616971 3 17988648532156211439 12623949 98 17758141537010425011 12760667 363 18337671914649389843 13073987 5 18341337798892653601 13134695 92 18270675488978481821 13533116 47 18200876283286078297 13540713 5 18265916691295755140 13544592 145 18040713705944385499 13911852 28 18340769226141655038 13955234 65 18197780114076753456 14341114 328 14908172066991516834 14528608 73 7781516997399810667 1454969 45 18341891922962308620 14866123 147 18050853221692417473 15042514 8 18122350081774547616 15352361 1 18410856534144513274 15885798 251 18410860940659522864 17349148 13 17846509157563657511 17844677 252 18335703862630635189 17980427 23 13326557588922521921 1813 80 18201169779491239092 18222031 100 18201725046064620430 193927 3 18411144614522390890 20028762 73 18131349739151607175 20369508 70 18333726940296567722 20403669 9 18410856529765318902 20645477 70 18336826493381485353 20832881 197 18334295366422858425 21033650 10 16443621303411710685 21065201 7 17168697657026789177 21279426 13 18261103055253412829 21315764 119 16443620195336606043 21478907 32 18338798901209345064 21682296 61 18412548691467614551 221357 26 18334287687327528613 22224240 67 17917418887696072314 22393880 68 17967802878209684051 2303208 19 17604438504703194963 23175994 123 18408322190239446741 23559900 14 17895471535571912589 239999 70 18114459075900384496 3004659 81 18040155106845738454 314173 41 18335143119852736154 314173 85 18341615884448811074 314194 84 18342738558724522511 3421961 26 18412263977763465200 345986 75 17775014491682828073 34797466 226 16588592045078284839 46194498 28 17531810284850978941 465052 167 18341899601504387278 5104073 3 18343027709372541257 5207 123 18411699859504930469 5281201 14 17967812807978848333 59755656 215 18263081171087631444 77188 2 18411138034976177276 7970288 3 18338234864925305066 8863177 126 17897178012068222019 8988823 20 17418083356135699152 9709674 26 18045221785228180555 9971528 1 18342170102770941809 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 426.96 13.31 3.27 1.02 9.72 2.7 0.05 -11.97 0.21 -3.24 0.1 0.47 -0.44 0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 916.91 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 232.9 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 3 12 37 36 4 26 9 24 13 1 19 33 2 23 34 35 7 6 15 40 22 30 44 42 14 17 38 32 20 18 21 41 31 10 27 16 29 43 8 25 39 11 28 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 25 1 -0.57 12 0.57 13 0.12 14 0.1 15 -0.15 17 -0.15 18 -0.15 19 0.31 2 -0.55 20 0.16 21 0.16 22 0.16 3 -0.9 34 0.37 35 0.15 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.62 40 0.15 41 0.15 42 0.15 5 -0.62 6 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 1 5 acceptor 6 13 14 15 16 17 18 rings 6 4 5 19 20 21 22 rings 6 6 7 8 9 10 11 rings 22 0 0 0 0 0 0 0 1 13