6430745 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 8 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 9 3 4 7 5 17 18 6 19 20 6 21 22 23 24 8 9 25 26 27 28 10 11 12 13 29 14 30 15 31 15 32 16 33 34 35 2 1 1 1 1 1 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 7 2 8 9 25 3 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 0.429 2.3905 1.9331 3.4876 3.2351 4.2558 1.3257 1.8696 0.2317 -1.1246 -1.5687 -1.8781 -2.8362 -3.1457 -3.6249 -4.9798 1.3459 1.3441 3.1246 4.1367 3.5539 3.1313 4.6909 5.0724 0.9555 1.0475 2.5459 2.4027 -1.0045 -1.5147 -3.2019 -3.7492 -4.9114 -5.4343 -5.6563 1.4559 0.0964 -1.2689 -0.0446 -2.0465 -1.2439 0.9545 2.3568 0.9873 0.4547 0.5294 -0.0902 0.032 -0.5876 -0.5265 -1.0591 -1.3607 -1.6682 -0.2622 0.8356 -2.1108 -3.0668 -1.8365 -0.9227 0.5581 3.0524 2.3966 2.745 0.9952 -0.1499 0.0921 -1.0234 -2.1151 -0.5052 -0.9659 -1.7312 -0.0464 -0.3035 0.9105 -0.4259 0.3748 0.4514 0.6913 -0.6104 -0.2863 1.0138 -1.3008 1.3164 -0.9983 0.3104 0.6342 -1.2227 0.5326 1.9233 0.95 -1.473 -0.0432 1.1859 -0.2825 1.4001 0.897 1.5514 -0.1848 1.8136 -2.3221 2.3382 -1.7901 0.9137 1.4627 -0.2222 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0062201900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.0602 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 16226051080398857255 10618630 7 18334859359932136470 10751810 167 15213017146302168105 11543360 7 13695880224234360490 11578080 2 17128978834128762841 12251169 10 17561363989116151849 12363563 72 17894915096488264130 12553582 1 18272647931281156606 12707595 3 17095530616426619609 12892183 10 17131550535943524314 13296908 3 17821721749798819869 13464513 79 18259987093510632794 13533116 47 18341336690733036387 13675066 3 18409448116058504945 14115302 16 13912595100024941401 14251764 30 17773053968415248126 14252887 29 18261391173964093280 14386348 63 17894630361473217915 15375462 189 18202560666327749570 15375462 478 17346597452204203121 15501101 241 18410007754244221820 15527383 91 18411140229413626721 15775835 57 9511455615393254298 16752209 62 15791717612581843961 16945 1 18342451569321085660 1813 80 18267882617979782244 19862831 5 13912326771900574762 200 152 18059842966262974605 20281475 54 18261116210316039138 20361792 2 18113620066628451268 20374829 77 17749383737351456363 20559304 39 17846787329309812000 20645477 70 18337091458646387367 20671657 53 17385724690233464516 20711985 344 17314778603698891820 20871998 22 18200036131880112678 20871999 31 16298390132328611015 21069387 34 18337386145317209111 22094290 60 15791731884504987079 22445834 79 18060137634936236623 2255824 54 18199750413465521160 231179 274 10663822966234777474 23382010 3 13046242592494252180 23402539 116 17023180466881686558 23403322 49 17676764258591371322 23557571 272 16370717166887357708 26918003 58 18342173375857735827 31174 14 18411414050869535040 3286 77 18409167718411710393 4028521 119 8502653705594050443 4072396 5 17203620268260474987 42 15 18343306972440742915 7097593 13 17632296748346554510 7364860 26 17823991236182803165 81228 2 17678448663134422156 83771 10 18334296444116797022 90316 7 17275109409927666057 94968 8 18259988167199631314 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 318.42 8.19 1.81 1.28 2.66 0.3 0.25 -4.52 -2.32 -1.83 0.01 0.61 0.22 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 666.243 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 183.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 28 9 27 20 17 21 12 5 25 18 23 7 29 16 24 3 11 26 22 19 10 2 14 15 6 8 13 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.57 10 0.09 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.14 16 0.14 2 -0.81 29 0.15 3 0.27 30 0.15 31 0.15 32 0.15 4 0.27 7 0.33 9 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 cation 5 2 3 4 5 6 rings 6 10 11 12 13 14 15 rings 16 1 0 1 0 0 0 0 1 2