43815 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 9 8 8 8 7 6 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 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 22 23 24 24 18 11 17 21 24 22 24 9 10 35 7 8 12 25 9 11 26 10 27 28 29 30 31 32 33 34 13 14 15 36 16 37 18 38 18 39 19 20 21 40 23 41 22 23 42 43 44 1 1 1 1 1 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 2 1 1 1 2 1 2 1 1 1 1 6 7 8 12 25 1 1 7 6 9 11 26 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 1.6246 -0.3017 -4.3727 -5.2213 3.6671 2.348 1.9253 3.8087 2.2557 4.0394 0.4314 2.1531 1.784 2.3453 1.6053 2.1668 -1.5349 1.7968 -2.275 -2.0193 -3.5073 -3.9918 -3.2707 -5.4569 1.7213 2.4903 4.0714 4.4891 1.6424 2.0254 5.0979 3.4742 0.1824 0.2029 4.2382 1.6332 2.6602 1.3172 2.3214 -1.9443 -1.4236 -3.6557 -6.3694 -5.6078 4.9026 -1.8571 0.3262 0.3613 -3.1817 -0.6677 -1.4793 -0.9861 -2.9711 -2.4899 -1.3243 0.8325 1.5936 1.4373 2.9704 2.8141 -1.3062 3.5808 -0.7777 -1.2903 -0.2365 -0.2163 -0.7364 0.7018 -1.0027 -1.1515 -0.5029 -0.5724 -3.4211 -3.5214 -2.6807 -2.8977 -1.8891 -0.2686 -2.8258 1.1301 0.8875 3.5675 3.2909 -0.7968 -1.7079 -0.7182 0.1957 1.7849 -0.1871 -0.1168 -1.5001 0.7554 -0.3814 0.3573 -0.8952 0.7283 -0.7023 0.8505 -1.2018 0.2108 1.3163 -1.0284 1.1816 -1.1631 0.1359 -0.058 -0.9169 1.4496 -0.6133 0.6748 1.73 -0.6262 1.1967 -1.776 1.6778 -0.0285 0.0878 -1.6221 1.0588 1.6972 -2.1087 -1.3846 -1.1482 2.2874 -1.9078 2.0418 -2.1265 -1.9488 2.2569 2.7432 -0.9616 -0.6998 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000AB2700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.5929 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.828 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17687781584065605092 10688039 33 18192710043012687766 10937287 8 17762616587383328876 11456790 92 17970069938163465873 11545043 162 17385733474058783027 11640471 11 17631445846579223678 12166972 35 18131063818872415547 12403259 327 17821996614852881314 12633257 1 17896019087655998096 12788726 201 18046062658421072290 13004483 165 18193545676308737226 13134695 92 18410852127581894862 13583140 156 18334582369102438219 14466204 15 18119240671464800795 14713325 29 16321202070081540508 14790565 3 18049158067189953932 14866123 147 16533131170434191970 151778 21 18192441972265151369 15238133 3 18117286860534479759 15295992 7 18187372017281501427 15420108 30 17913744349774591826 15463212 79 17257643951114737776 15848702 68 18410011061189535780 1601671 61 18411415146761006458 17349148 13 17560799909861209979 18335252 114 18195231232271768861 18785283 64 18337112374904983907 192875 21 18130507448792898827 20567600 299 18343295968402701729 20739085 24 18412818106407701738 21033648 29 17604414242158470781 21033650 10 15482130309534790163 21315764 21 18411980282631911689 21475661 188 18188197733471560501 21641784 216 18121241791934719654 21860390 5 18272091582312681030 23175994 123 18263088716801669535 23559900 14 18334576837094545827 3052486 1 17902232208932212008 345986 75 17463108172910785202 469060 322 11814175934554430161 474 4 18343017817893942147 508706 21 17897433996603928389 513202 73 17694792818009624134 5252454 2 17980778338960828737 57724786 102 18261120672861328669 7399639 24 17614013201669716139 7808743 9 17113543073696169692 81228 2 17833280718469226234 8509985 295 18335417928823977506 9971528 1 18130786699029745542 9981440 41 17835789069004962201 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 464.05 9.22 4.42 1.44 12.53 4.39 -0.18 -1.72 -0.31 -6.93 0.31 0.5 0.03 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1012.682 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 80 37 74 66 9 21 46 77 68 55 18 16 58 10 56 38 45 35 61 28 41 29 67 13 78 50 60 14 63 4 62 57 59 39 54 11 27 44 72 64 32 75 70 19 76 33 71 17 31 2 26 12 52 20 47 3 42 34 36 15 49 65 25 30 79 5 7 53 81 69 6 40 23 48 51 43 24 8 73 22 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.19 10 0.27 11 0.28 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.19 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 -0.15 24 0.56 3 -0.36 35 0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.9 6 0.14 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 5 3 4 21 22 24 rings 6 12 13 14 15 16 18 rings 6 17 19 20 21 22 23 rings 6 5 6 7 8 9 10 rings 24 2 2 0 0 0 0 0 1 1