67380128 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 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 2 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 18 19 19 20 20 21 21 22 9 10 6 11 32 11 12 5 15 20 18 7 8 23 9 24 25 10 26 27 28 29 30 31 13 14 16 17 33 15 18 19 17 34 35 36 21 37 22 38 22 39 40 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 35 36 37 38 39 40 4.9612 2.559 0.2495 -3.6639 -4.1595 2.5766 2.5708 3.8021 3.9298 5.0843 1.4168 -0.8378 1.5475 -2.0686 -2.3823 -0.8127 0.4067 -3.1957 -1.7144 -4.2889 -2.3248 -3.6556 1.6905 2.3355 1.7956 3.9007 3.6602 3.9214 4.1682 5.3515 5.9154 3.4456 2.5013 -1.7022 0.4676 -3.3649 -0.7309 -5.2817 -1.8385 -4.1099 1.6141 -0.6624 -0.8057 0.6297 -0.4376 0.7806 1.1715 1.3556 0.952 1.1126 -1.4271 -1.599 -2.7974 -0.9239 0.3546 -2.9773 -3.5802 -1.3569 1.3687 1.862 2.5501 2.8159 1.2005 2.2422 0.6419 0.9451 2.4396 1.3662 -0.1147 0.0503 1.6418 -1.1499 -3.2634 -3.5906 -4.6579 -2.3085 1.2008 1.9978 3.3338 3.7803 0.9893 -0.5555 -0.1347 0.3883 1.0713 -0.4179 1.0614 -1.1301 1.7196 -0.3405 -0.4151 -0.0078 -0.5735 0.2895 -0.1009 -0.1474 -0.4356 1.0041 -0.843 0.1652 -1.0517 -0.535 -0.9091 1.1213 1.6254 -2.1415 -1.2281 2.7329 1.8032 -0.3087 -0.8179 -0.4777 -0.7996 -0.0464 -0.5541 1.4884 -1.2637 0.5766 -1.6224 -0.7268 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040423A000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 59.4317 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.782 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18272104823818037185 10411042 1 17473831001020617054 10608611 8 18118974590009750439 10670039 82 18261690250080871420 10759866 29 18113901559439386064 1100329 8 16900747415761173256 11370993 70 18411415090156571172 11552529 35 16880201280391572794 11595378 159 17894624889921986746 11725454 13 17775281707668484238 12403259 415 18342183262866968324 12422481 6 18118937267192309386 12596602 18 16805607039797577984 12769317 202 18201153248367786440 12788726 201 17609787757152222194 13140716 1 18191585250864542235 13544653 18 12757143593645680142 14341114 328 17313106379862674336 14468879 13 18261680285640595841 15403338 16 16805865351952377537 20600515 1 16613866672768207579 20645477 56 18199757001992553194 21033648 29 18271798051906524544 21279426 13 18271536291261894334 21524375 3 18342460373936003414 22149856 69 18191611678990954761 23536364 44 17625286121127835190 23559900 14 18117846486494443943 3187 122 17895202133932971781 350125 39 18337682901349851806 3524813 1 18271247226144314385 495365 180 18197766709667866861 508706 21 18412265077370051790 5104073 3 18190472567130999001 5252454 2 18272375277740004011 5265222 85 18265910232238922646 7064713 232 18334861618879790940 7097593 13 17604410908984222402 7808743 9 18193843863018871260 81228 2 17693363856213784538 84936 182 18128816331000050392 9862522 239 18336815468247961430 9981440 41 18335417959089196155 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 426.96 9.33 3.77 1.15 4.46 2.24 -0.26 -7.98 -1.88 -1.12 0.89 0.64 -0.37 1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 936.562 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 229.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 9 55 12 41 27 35 50 39 15 51 32 24 49 42 14 34 38 11 25 17 47 43 37 54 53 46 28 29 8 23 26 13 36 18 45 52 40 44 2 21 7 30 10 48 20 19 3 22 6 5 4 31 33 16 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.56 10 0.28 11 0.41 12 0.36 13 -0.15 14 -0.05 15 -0.2 16 -0.15 17 -0.15 18 0.14 19 -0.11 2 -0.87 20 -0.18 21 -0.15 22 -0.15 3 -0.62 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.6 40 0.15 5 -0.71 6 0.37 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 cation 1 2 donor 1 3 acceptor 1 5 acceptor 5 4 5 14 15 18 rings 6 1 6 7 8 9 10 rings 6 3 11 12 13 16 17 rings 6 4 15 19 20 21 22 rings 22 0 0 0 0 0 0 0 1 2