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1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 11 12 13 16 45 1 1 12 1 15 11 46 2 1 14 7 26 25 49 2 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 -0.8494 -1.9849 -0.7148 3.404 8.1907 8.8513 -0.9425 -3.9637 1.8207 3.5267 0.2557 -0.311 -0.8143 0.2137 0.7648 0.8002 -3.2409 -2.0355 -3.9437 -1.8353 -5.0981 -3.5075 -5.0804 -2.5071 -0.1805 0.8234 -3.6737 -6.1574 -4.1081 -6.0701 -2.112 1.6773 2.9639 -7.1539 -3.7089 -7.1089 -2.7092 4.8854 5.8296 5.2709 7.14 7.5173 6.6048 9.2717 1.078 -1.1106 -1.759 -0.5688 0.9548 0.3443 1.1756 1.5606 1.2502 -0.011 -2.5851 -1.3659 0.7064 -0.9176 0.28 0.8877 1.8411 -3.2248 -3.0125 -4.6093 -6.2064 -4.8848 -6.0419 -1.3337 1.0443 2.6552 1.2381 -7.9712 -7.8926 -4.1747 -2.394 -0.9331 2.9157 5.603 4.532 6.906 10.0246 9.7285 -0.93 0.5042 4.0429 0.1708 0.3502 0.2014 1.6172 1.8171 -1.3643 -0.5608 1.1475 -0.2038 1.9712 1.9123 -1.0587 2.0045 0.7809 0.9497 -0.3839 -1.8915 -0.0364 -1.6999 1.3489 -2.418 2.832 0.6152 3.2266 -0.768 -2.2506 2.0441 -3.6694 -2.5949 -0.5124 -0.0871 -3.499 1.2981 -4.2058 -0.3703 -0.099 -0.4569 0.0788 -0.0061 -0.2731 0.4262 0.961 0.0105 1.8563 3.0402 2.4396 -1.9955 -0.5433 1.5123 2.924 2.2966 -1.446 -2.7138 3.0858 2.4002 0.1817 -0.1468 0.8059 3.6156 3.3695 3.7526 -1.8488 -1.7088 3.1224 -4.2403 -2.3939 -2.9367 -3.3864 -0.647 1.8077 -3.9173 -5.1765 4.61 -0.842 -0.0422 -0.6678 -0.3388 -0.3256 1.4202 0.788 -2.5499 -2.285 2.4505 1.3118 -1.0011 -0.8116 -0.0634 1.6607 0.2454 1.3829 1.9009 0.6168 -1.6544 2.5755 2.5344 -0.6108 -1.4011 -0.3338 1.1601 0.4315 -0.7715 0.5877 -0.0848 -2.8081 -2.1703 -0.2525 1.0081 -1.9142 1.2915 -0.5859 0.8672 1.5233 1.7165 -2.3883 1.8549 -1.7273 -0.1091 0.8841 -1.4584 0.4905 -0.8303 -1.8302 0.36 0.6909 2.6221 1.148 0.6374 -1.0411 2.956 3.4483 3.1372 2.143 3.2112 1.8246 1.7105 -3.3993 -3.4895 -3.0146 -1.3886 -2.5303 0.6639 -1.1067 -0.4631 0.9095 -2.4497 1.4073 -0.0846 0.0002 0.5164 1.4807 2.1631 2.4095 -3.2757 -2.0986 -3.0441 -0.5165 1.9396 -2.2281 -2.8694 0.6234 0.4266 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03633CE800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 143.0981 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.296 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17988647368452215723 10290309 65 18198341749833427255 10391435 84 16845287264047185754 11135926 11 17313379028897993306 11578080 2 15765587891158239195 11621639 254 17749113331154535620 131258 43 17907572884848319551 13726171 33 18193280680942414609 13911987 19 16588291796362017763 14294032 229 18261106328023903216 14394314 77 17676771972295100317 14840074 17 18186519873989033855 14856354 85 18272083928907825607 15274700 242 17313374591964148450 15297060 5 18273215292071558618 15444296 7 18335432278557269821 15484559 13 15516120319563009263 15538507 32 17749683990769776196 44280117 145 18058163020097463814 5265222 85 18342181093433691177 57527306 92 17822011987295083637 6009941 240 17489590069310513142 6523845 18 15719391784640311744 9896288 288 18264493875867694221 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 850.36 20.28 3.75 2.74 42.02 2.12 0.61 -2.3 -3.55 -6.46 2.22 -0.12 -0.78 -1.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1859.31 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 459.6 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 2 9 8 37 47 51 35 39 54 50 25 14 12 16 27 56 33 15 24 32 34 5 53 49 43 3 17 10 26 22 1 6 55 28 40 4 44 42 52 58 57 46 19 36 29 7 30 13 45 18 48 20 11 23 41 38 31 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.56 10 -0.55 12 0.28 13 0.3 14 0.3 15 0.3 17 -0.24 18 0.71 19 -0.05 2 -0.57 20 0.42 22 0.05 23 -0.15 24 -0.14 25 0.28 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 0.3 33 0.69 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.12 39 -0.15 4 -0.57 40 -0.15 41 0.08 42 0.08 43 -0.15 44 0.56 5 -0.36 6 -0.36 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.66 72 0.15 73 0.15 74 0.15 75 0.15 76 0.4 77 0.37 78 0.15 79 0.15 8 0.05 80 0.15 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 5 5 6 41 42 44 rings 5 8 17 19 21 23 rings 6 21 23 28 30 34 36 rings 6 22 24 29 31 35 37 rings 6 38 39 40 41 42 43 rings 44 3 3 0 0 0 0 0 1 2