68224538 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 8 8 8 7 7 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 14 14 17 17 17 18 18 19 19 20 20 20 21 21 22 15 40 11 13 16 7 13 23 12 16 20 8 9 11 24 25 26 27 28 29 13 15 16 17 14 18 15 19 30 31 32 21 33 22 34 35 36 37 22 38 39 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 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 0.1067 -5.3081 -1.5681 0.4336 -2.0773 2.3374 -3.5165 -4.024 -3.9029 0.1854 -4.1658 2.9511 -1.2399 2.1798 0.7549 0.9915 -3.415 4.311 2.7872 3.1467 4.8971 4.1352 -1.6615 -5.1188 -3.722 -3.6566 -3.4598 -4.9902 -3.5855 -2.6734 -4.1193 -2.9364 4.9486 2.2221 3.968 3.5316 2.5579 5.9478 4.586 -0.8184 -1.7636 -0.8119 1.611 2.8218 -0.0147 1.5066 0.0127 1.4189 -0.3806 0.5746 -0.9953 0.2286 0.7898 -0.8414 -0.6336 1.7312 -2.2475 0.0141 -2.1003 2.6157 -1.2392 -2.297 -0.6108 1.4672 1.7209 2.1806 -1.3439 -0.4866 0.3562 -2.0193 -2.983 -2.6853 0.8105 -2.953 2.8132 2.3658 3.5329 -1.3854 -3.2749 -1.5395 -1.0033 1.2997 -1.5534 0.2726 0.0389 0.4208 -0.0945 0.2306 -1.5233 -0.3837 0.8682 0.243 -0.706 -0.2366 -0.5486 0.1306 1.25 0.5371 -0.4104 0.9236 0.3592 -0.1145 0.7476 0.1923 1.2408 -0.4633 -1.803 -1.6188 -2.2676 2.0188 1.6501 0.3704 0.9103 -0.7798 0.2277 1.9173 1.0144 0.5916 -0.2548 -1.1976 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0411061A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 70.4733 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.621 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045977 3 18408603638966442003 11370993 144 18411985728528506033 11405975 8 18412266108251866977 11552529 35 17986113135272682803 11595378 159 15195296291364190155 11796584 16 17386275472760989730 12236239 1 17060328635240893125 12553582 1 18272358747175694806 12596602 18 16343695569033645322 12633257 1 18340784684208540435 13140716 1 18411982459551932971 13402501 40 18333735701824707971 13533116 47 18342736373329889459 13544653 18 18410572859906975637 13583140 156 18261379031965317303 14289901 80 18131344245940156089 14341114 176 18412272739533347657 14386348 63 18187366527959940499 14787075 74 18260552234155740354 14790565 3 17544482306954574964 15475509 84 17917161485157267601 15527383 91 18341618087967701849 1813 80 17022624199617848805 18785283 64 18336825420283772320 200 152 17988346114628711517 20028762 73 18059850714258546047 20261772 1 18201997737712339662 20281475 54 18260556631822287629 20645477 70 18339060670844193701 20739085 24 18340497724205508696 21041028 32 18201720609195170184 21065198 57 18410294713888712825 21065199 12 18410577327126767601 21267235 1 18342179904793756934 221490 88 18409167705848639660 22182313 1 18264465370164118884 23184049 59 18273213088620927614 23557571 272 17750219357535731461 23559900 14 18040714753700115014 26918003 58 18337106769967381434 316301 35 18041281053559807378 3421961 26 18411982468579847688 49207404 50 18338514256694157904 5104073 3 18411416189631283008 5895379 119 13398362316623910562 602551 16 17167863088435009826 7495541 125 18334576841610649770 9709674 26 18335699490058444283 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 419.31 10.21 2.72 1.13 3.7 0.66 0.1 -4.13 -2.69 -1.66 -0.45 1.11 -0.13 1.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 894.483 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 232 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 39 28 8 34 42 32 22 13 30 26 41 24 31 10 23 12 3 27 16 18 36 14 21 29 11 17 9 6 35 19 2 15 40 43 33 5 4 37 44 20 25 7 38 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.53 10 0.03 11 0.45 12 0.12 13 0.62 14 0.03 15 0.05 16 0.62 17 0.06 18 -0.15 19 -0.15 2 -0.57 20 0.3 21 -0.15 22 -0.15 23 0.37 3 -0.57 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.57 40 0.45 5 -0.73 6 -0.48 7 0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 7 8 9 hydrophobe 6 12 14 18 19 21 22 rings 6 6 10 12 14 15 16 rings 22 0 0 0 0 0 0 0 1 14