26264776 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 41 42 43 44 16 8 8 8 7 7 6 6 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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 17 18 18 18 21 21 22 22 23 24 24 24 20 24 9 13 13 19 12 19 38 20 23 8 9 25 26 10 27 28 29 30 31 32 33 13 14 15 16 17 16 34 17 35 36 37 19 20 21 22 39 23 40 41 42 43 44 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 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 33 34 35 36 37 38 39 40 41 42 43 44 -4.833 4.6762 4.2445 -2.7143 -1.5844 -6.225 6.8103 8.3205 6.0727 9.0503 2.4432 -0.2418 3.8719 1.4511 2.0927 0.1086 0.7502 -4.0162 -2.7083 -5.0309 -4.2414 -5.4575 -6.4077 -6.4318 6.5606 6.4465 8.5612 8.6824 6.2889 6.3893 8.8554 10.1303 8.7351 1.7046 2.8322 -0.5996 0.4909 -1.7568 -3.4831 -5.6558 -7.3726 -6.4394 -6.5871 -7.2511 -1.6234 -0.053 -2.119 -1.4039 0.4627 0.5198 0.8909 0.6716 -0.3144 1.86 -0.6484 0.0918 -1.0433 -1.5254 0.5987 -1.1554 0.9688 0.404 -0.2784 -0.0902 1.6012 2.2584 1.6812 -1.7544 1.7814 1.0935 -0.2282 0.5075 -1.2039 -0.4967 2.7726 1.6823 2.0289 -2.5012 1.312 -1.8885 1.9438 1.387 2.0324 3.1921 2.1537 -2.67 -0.9066 -1.8124 -1.3638 -0.0231 0.8959 1.0102 0.1339 -0.635 -0.56 -0.5741 0.0055 -1.1793 0.3689 0.2115 0.4536 0.8077 -0.1482 0.7288 -0.227 0.3409 0.5234 -0.4628 1.0112 0.8594 0.0323 -2.2099 0.0303 -1.5753 -1.1523 0.4475 -0.5979 1.0393 -0.6072 -1.178 -2.2139 1.2137 -0.5006 1.088 -0.632 -0.2565 1.6595 1.3732 -0.1195 -2.8078 -2.883 -1.4879 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0190C4C800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.6825 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17095527288180614112 10595046 47 18341046333389430547 10906281 52 18261406520082883866 11315181 36 18409450293643977193 12091667 2 18412830196334464467 12236239 1 18339638950110939643 14251764 18 18334573542479635250 14849402 71 18335426785284529296 15048467 5 18333735706599190400 15152005 1 16124690587423696519 15183329 4 18260258655365090735 15461852 350 18059858393268608780 1577012 14 18409727339733997723 17093844 174 14851603297823063985 1754911 235 18411987975440285876 18643901 69 16988838428627899463 18681886 176 17988634233328920275 195137 175 18412832369424860064 21033648 144 17894625955369755903 21033648 29 15936684870819691719 21150785 3 18272088322722607774 21585481 151 10809335630144421912 220451 1 18060700559394453299 22288116 15 18201155550454874895 23081809 10 18409442557722341450 23402539 116 18342730789925100069 23559900 14 17775271769288195857 23576562 1 18128532859280616452 246663 6 13830137200299489796 24771293 8 18333453162445129460 300161 21 17894914018667835434 328310 630 17895204328060036244 4073 2 18114188527025543938 4169191 19 17967536791736915236 4340502 62 14923947838937196920 445580 37 17917716768546247808 54039377 194 18201154481831211047 5758199 1 18260269642445127120 57634706 229 16557363540160190337 59755656 520 17675925370881574891 6328613 192 18335425664413427624 636775 8 18130222783241654255 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.19 23.98 2.06 1.24 35.68 0.11 -0.4 8.9 -10.64 -2.16 -0.04 -0.92 -0.45 -3.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 969.305 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 7 24 14 21 4 32 6 28 35 22 36 12 20 19 15 17 23 33 31 13 11 25 9 8 18 5 30 29 39 26 10 3 16 34 2 38 37 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.33 11 0.09 12 0.12 13 0.63 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 0.54 2 -0.43 20 0.41 21 -0.15 22 -0.15 23 0.16 24 0.23 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.55 6 -0.62 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 10 hydrophobe 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 11 12 14 15 16 17 rings 6 6 18 20 21 22 23 rings 24 0 0 0 0 0 0 0 1 4