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-0.316 2.4716 2.6991 5.1895 -0.7554 1.208 0.9338 1.6667 0.3943 -1.3274 0.2456 -1.4547 0.3153 -2.0824 0.1477 1.03 -1.3838 0.7266 0.0612 -1.1952 3.3271 -0.7927 -2.3068 -2.2517 1.1373 -0.1327 -0.8663 0.2138 0.1437 1.5147 0.1626 -0.6309 -0.616 -1.4823 -0.0636 0.5897 1.1329 1.2412 -0.1584 0.5278 -0.6387 2.1411 1.194 0.6409 -0.3467 -1.5535 -1.1007 -0.069 0.5131 -1.7361 0.0705 0.8566 2.2548 -0.5487 0.0622 -1.2427 -2.2988 0.4465 0.4738 -0.1114 1.6687 1.8873 2.1384 -1.0097 1.2289 -1.4319 1.4676 2.3946 1.7241 1.9312 1.5409 0.1657 -2.2283 -0.6896 -1.7474 -0.5344 0.9712 -0.8756 0.996 -2.6026 -1.3142 1.5688 0.831 -1.9215 -0.2629 1.2756 3.703 -1.4227 -1.7254 -2.6116 1.5054 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001653F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 143.3943 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 198.257 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18337378375531375978 10675989 125 18049168761468591042 10842077 115 18194373775809740177 10864689 126 18263927631668140662 11093857 51 18194379123054014715 11285246 1 18128545859845999061 12128747 34 18412266176506984020 12355185 1 18131056135534424549 14040221 178 16483833853542442547 14068700 686 17620752125410566873 15001296 14 18188485904011972689 15082195 135 18048577250361582485 15276724 80 18126008410875464391 15320291 9 18120934176906583261 15320467 1 18410578387498418833 15351339 4 18266457611770240720 15406563 228 18334021592465791780 15538507 32 18411134780139592223 15968369 26 17913184723282274769 15975801 100 17241036605519073964 16067690 210 17322093972343315920 20764821 26 18193562164028641217 20775438 99 17986084461669477694 21133410 127 17828200222803318181 3388396 114 17619344754911691430 508180 173 18338801113138790434 508706 21 18118968228725432762 6371009 1 18266159670242422811 66674814 147 18196375823174657112 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 802.82 14.14 8.61 1.87 5.7 4.41 0.26 -6.84 -7.51 1.13 0.22 0.15 -0.97 2.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1672.225 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 449.7 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 21 51 17 34 37 39 16 28 46 44 30 23 26 57 14 25 10 50 38 49 2 13 29 43 45 42 22 54 56 52 19 11 47 55 33 7 24 41 53 31 15 20 48 35 36 40 6 18 3 32 27 8 4 9 5 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 59 1 -0.56 10 -0.68 11 -0.56 12 -0.56 13 -0.68 14 -0.68 15 -0.68 16 -0.68 17 -0.68 18 -0.68 19 -0.68 2 -0.56 20 -0.68 21 -0.68 22 0.56 23 0.28 24 0.28 25 0.56 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.28 34 0.56 35 0.28 36 0.28 37 0.28 38 0.28 39 0.28 4 -0.56 40 0.56 41 0.28 42 0.28 43 0.28 44 0.28 45 0.28 5 -0.56 6 -0.68 7 -0.68 71 0.4 73 0.4 74 0.4 75 0.4 76 0.4 77 0.4 78 0.4 79 0.4 8 -0.68 80 0.4 83 0.4 84 0.4 85 0.4 86 0.4 87 0.4 9 -0.68 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 39 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 16 donor 1 17 acceptor 1 17 donor 1 18 acceptor 1 18 donor 1 19 acceptor 1 19 donor 1 2 acceptor 1 20 acceptor 1 20 donor 1 21 acceptor 1 21 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 2 22 23 24 26 rings 6 12 40 41 42 43 44 rings 6 3 25 27 28 29 30 rings 6 4 32 34 35 36 37 rings 45 19 19 0 0 0 0 0 1 1