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-1.4125 0.0387 -1.6916 0.7662 1.6056 -0.6494 -1.4392 0.0132 1.7632 1.6531 -0.0798 -1.8898 -2.4516 -3.3452 -3.4646 1.774 0.0517 2.9225 2.084 -0.587 -0.1149 1.4341 1.6347 -2.2794 -3.305 -1.9362 0.8721 -0.5294 -0.4652 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039B413C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 60.8261 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.838 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 16680909480820223349 10937287 8 18263081166692398394 11070050 100 16153431619282709698 11112241 14 17240484702231690857 11720765 8 18200604601663244126 12422481 6 16732697251065018014 12655364 74 14212159448790493612 12925494 130 18334016111844149353 14187579 7 18129943502185674425 14251740 57 8502379940610883944 14251764 75 18188504569929382700 14556957 393 17987495080008058245 14790565 3 18338237063994994017 14840074 17 17967544453794976109 14848178 96 18261392278087257702 15001296 14 18411138034643595472 15274700 21 17972341739355090283 16067690 210 18060430109298500864 16991981 162 17988087827742802447 1768 23 17986127222817661785 20567600 9 18411985724265252106 21033648 29 16660637411138904759 21136928 129 12037718997746728894 21223535 225 18343310266965995820 21315763 76 18260534637421430310 21458453 9 17459497540091616473 21774942 28 18131350804977975872 22122407 14 18264781952129524385 23559900 14 16340596943994317479 23569914 152 11309546187047394097 245318 6 18188223051612407652 27425 322 18268150856168707599 2838139 119 18413387631112209591 312425 83 17775016729750822150 34797466 226 16056296406940874099 3552219 110 18412261754056758271 393628 179 17626090207921562112 437795 70 17699598886576625220 5104073 3 17894629270910643634 5951187 136 18271817795928797268 6034566 193 17895775004590856246 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 570.12 15.91 4.55 2.04 1.12 2.23 -0.68 12.19 -3.66 3.33 1.94 -1.12 -0.09 -3.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1223.879 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 315.3 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 44 35 52 43 72 2 75 20 66 19 82 41 76 18 12 51 50 74 80 6 69 55 38 47 78 9 37 29 62 32 68 8 60 11 59 45 21 23 73 79 71 67 64 54 24 77 25 36 42 5 31 81 57 63 15 61 65 58 3 49 40 10 26 33 39 48 27 70 53 28 13 56 16 30 46 4 34 14 22 17 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.57 10 0.27 11 -0.18 13 -0.33 14 0.33 15 -0.15 16 0.18 17 -0.15 18 0.57 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.44 23 -0.14 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.81 4 0.03 41 0.27 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.73 52 0.15 53 0.15 54 0.15 55 0.15 6 0.18 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 donor 5 4 11 12 13 15 rings 6 12 15 17 19 20 21 rings 6 23 24 25 26 27 28 rings 6 3 6 7 8 9 10 rings 29 0 0 0 0 0 0 0 1 2