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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 -4.5684 1.5615 1.5499 3.8206 4.2705 2.5117 6.3555 -3.4043 3.8778 -1.8831 -5.0265 3.9468 5.1562 3.91 2.7453 5.2792 2.7112 5.0406 2.6351 3.8417 5.3321 5.0064 0.3975 -0.6593 -2.9126 -4.171 -6.0218 -6.0936 0.3008 -7.0261 -7.2111 5.0179 -0.319 -0.3245 -8.1211 -8.2145 -1.5643 -1.5697 -2.1896 -3.9876 4.8532 3.1242 5.9728 1.8704 4.6006 6.294 5.0742 5.9606 5.9221 0.6066 0.0432 -0.2711 -0.8611 -3.1451 -2.5466 -1.6749 4.4294 -6.959 -7.2941 5.8432 5.2772 4.8217 0.1632 0.1543 -8.9093 -9.0736 -2.0424 -1.999 -4.9553 -3.3824 -4.1872 0.0279 -3.5443 1.4516 -4.4483 1.5003 3.0901 2.3742 3.4073 1.6214 -2.2376 -2.1987 0.5005 2.1791 -0.8073 -1.5748 3.6379 -2.7985 -1.2635 2.1365 -3.2547 2.0387 -2.4872 -2.9409 -2.8377 -2.1701 -1.5759 -0.0892 -1.3587 1.9434 0.8729 -1.6737 -4.842 2.9465 1.4318 0.5356 -0.7206 3.4379 1.9234 2.9265 2.8403 0.5703 0.5584 1.6132 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2012.11.26 10006869 2 18343862208105601238 10169797 241 18341330003279267214 10190108 129 18335699460436811326 10675989 125 18266179624613227868 10677394 353 18336535016529301666 10939801 23 18272093845971708493 11135926 11 18337942501994658589 1200032 147 17096663191535535062 131258 38 17825386276564217234 13560911 43 18335417907829332106 14394314 77 18272091638933635217 15001296 14 18411422791359896191 15264996 151 18188209805827647885 15276724 80 18341612577746116351 15347590 135 18059569239239241128 15351339 4 18411693314528549163 15781502 237 18413113857122546097 15968369 153 18201718449126689773 16112460 7 18272941513739130201 16628084 112 18261114011540690427 18738133 686 18265879298760961042 20511986 3 17774720986349499775 20721686 56 18409449207407667307 208703 8 18116710707962964579 22122407 14 18339373989342024211 373842 8 18409733937410464755 4093350 32 17346327015288071438 463206 1 18049722919222400852 5104073 3 18130788906289702912 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 771 19.62 6.24 1.48 27.06 2.23 0.26 3.02 5.81 -8.27 1.3 -0.53 -0.21 -1.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1635.527 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 432.5 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 17 25 52 50 40 14 54 57 61 71 48 19 76 75 13 80 59 41 77 35 38 10 22 12 56 45 49 46 74 33 23 21 60 39 32 37 29 65 5 47 72 82 73 28 83 64 31 4 24 7 16 70 27 6 68 15 81 55 62 26 42 43 30 58 67 78 53 79 51 8 20 36 9 18 34 66 63 3 11 44 69 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.08 10 -0.9 11 -0.57 12 0.44 13 0.36 14 -0.14 15 -0.15 17 0.08 18 -0.15 19 0.78 2 -0.36 20 0.08 21 0.66 22 -0.15 23 0.28 24 0.27 25 0.45 26 0.2 27 0.04 28 0.23 29 0.08 3 -0.23 30 -0.15 31 -0.15 32 0.28 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 0.28 44 0.15 48 0.15 49 0.15 5 -0.65 56 0.36 57 0.5 58 0.15 59 0.15 6 -0.57 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.57 8 -0.36 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 cation 1 10 donor 1 11 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 7 21 anion 5 1 11 26 27 28 rings 6 14 15 17 18 20 22 rings 6 27 28 30 31 35 36 rings 6 29 33 34 37 38 39 rings 40 1 1 0 0 0 0 0 1 1