70231149 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 7 7 7 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 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 9 9 11 12 12 13 13 14 14 15 15 16 16 17 8 10 10 11 10 12 27 5 6 7 18 6 19 20 21 22 8 23 24 9 11 25 26 13 14 15 28 16 29 17 30 17 31 32 2 1 2 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 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 0.7202 0.6984 -1.2796 3.2345 2.288 3.4445 2.7665 2.0544 2.7711 0.1141 2.0332 -2.2154 -3.5333 -1.823 -4.4589 -2.7484 -4.0664 3.9367 1.2955 2.338 4.2715 3.2274 2.0985 3.6297 3.8422 2.5096 -1.6936 -3.8515 -0.8218 -5.4851 -2.4459 -4.7875 -0.4392 -2.7409 -1.4872 1.5379 2.5352 3.0057 0.6749 -0.5436 -1.6968 -1.5593 -2.7748 -0.4472 -0.7465 0.8806 0.2822 1.9091 1.6099 1.0363 2.6373 2.6946 3.4835 3.415 1.2368 0.3906 -1.7649 -3.7241 -2.3932 -1.777 1.1567 0.0493 2.9426 2.4107 0.2943 -0.4193 -0.3332 -0.1891 -0.7902 0.0423 0.9489 0.4654 0.2189 -0.1435 -0.2262 -0.1545 0.1909 -0.3235 0.3674 -0.147 0.1983 -0.8444 -0.3693 -1.8604 -0.4687 1.0212 1.615 1.5634 0.3593 -0.447 -0.5314 0.3263 -0.636 0.636 -0.2887 0.3333 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042FA46D00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.768 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17967806176628555296 10465860 228 18412265012686851736 10498660 4 18266738167697874101 10608611 8 18337388215322406595 10616163 171 18337112392343303025 10681291 71 18264782119427416148 10871710 139 17762340618569814613 11615756 256 18341616975650417097 12173636 292 17980194506992101724 12788726 201 16891751783185020430 13583140 156 17387111131768254915 138480 1 18194402195544455828 14026960 21 18408326605170369435 14123255 52 18267585886947270480 14250199 8 18339917100677383735 14415576 193 18412262822153271475 14648413 74 18337391534942119754 14787075 74 17827354690114020859 15342168 16 18409730690314949301 1601671 61 18339360743799636746 17134986 127 18339084899350815636 1741750 31 18124310768962937672 1798214 55 18339922739748364832 19591789 44 17473549530596446507 20671657 1 18411705357052415886 20681677 76 18189327983963580285 21065198 57 18266742381588461475 21524375 3 18263075686128843250 2255824 54 18339080389255820754 22854114 111 18411981330012626299 23558518 356 18339347673613690838 23559900 14 18266455413116405611 2637199 183 18263093248413932844 44154327 71 18409731806616205373 474 4 18408317800244787075 49207404 50 18261685851796788059 5048184 11 18339926038061695548 5104073 3 18334864883734898657 5939293 188 18265890251170216362 6333272 397 18408885161282680091 7097593 13 17824523210874348946 7364860 26 18411421674520485348 7808743 9 17906451383331333848 8199 26 18266177425442253068 9709674 26 18409732820661237819 9981440 41 18192987338780439922 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 334.91 7.85 3.48 0.76 5.63 0.11 -0.03 4.35 -0.84 -3.47 0.57 -0.22 0.1 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 714.269 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 181.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 23 62 51 36 57 32 11 42 28 50 22 14 27 16 18 13 59 48 46 19 54 37 20 64 34 55 33 43 38 39 4 49 44 1 29 45 58 21 35 60 5 24 17 41 9 53 61 8 40 30 6 3 63 12 56 25 15 26 47 52 31 7 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.62 10 0.72 11 0.16 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 0.1 2 -0.62 20 0.1 21 0.1 22 0.1 25 0.15 26 0.15 27 0.4 28 0.15 29 0.15 3 -0.6 30 0.15 31 0.15 32 0.15 4 -0.19 5 -0.2 6 -0.2 7 0.24 8 0.17 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 3 donor 4 1 2 3 10 cation 6 1 2 8 9 10 11 rings 6 12 13 14 15 16 17 rings 17 0 0 0 0 0 0 0 1 6