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10 12 38 1 1 11 5 15 18 41 1 1 13 7 20 17 42 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 -3.5736 -1.0223 1.0511 1.1611 -0.1982 -3.0636 2.4376 1.594 -2.6667 -3.5691 1.1999 -1.2282 2.7612 -3.3899 1.5784 -4.1614 4.1735 2.1281 -0.4462 1.7416 -0.4481 -4.6093 0.7117 -1.4511 -4.3043 5.206 -2.7143 -3.7743 -2.8582 5.7585 5.6099 -4.9441 -4.0232 -5.0661 6.7148 6.5661 7.1187 -2.7027 -4.6225 -3.3894 1.2285 2.6341 -3.3155 -2.3509 -3.6124 -3.8238 -5.0205 4.3902 4.2868 2.77 2.1618 3.1516 1.7959 0.4455 -1.2409 -0.7463 -0.0472 -0.9659 -4.843 -5.5081 1.325 0.3395 -0.9495 -1.752 -5.356 -4.1636 -4.0882 2.1452 -2.0684 5.4529 5.1849 -5.7854 -4.114 -5.9754 7.1448 6.8801 7.8631 -1.1955 3.5366 0.7916 -0.7999 2.7968 1.6506 0.7879 -2.682 3.008 4.0618 2.8361 3.155 -0.6302 5.4209 1.3852 1.1254 -0.8872 3.6464 2.3388 -1.3483 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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0364A0FF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.5026 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18194656234676411482 10939801 23 18194683894397587980 11093857 5 18269006301393362500 11828532 37 17681279081602081907 12107698 1 18190460665223668723 12202916 173 18271795810160131351 12422481 6 17986381399256447514 13560911 43 18119538875160346682 14017579 89 17768534889398558928 14466204 15 18411135879034398534 14659021 117 18410004451488451969 14725015 67 18412257368130641035 15264996 151 17974292324316455051 15400415 2 17977388226600972020 15475509 84 18264771137370035814 16993438 75 18341886368783825943 20764821 26 18268443497775011831 21792964 463 17823990137758021452 23845131 108 18123749751665626308 354706 109 18125974141035556288 3552219 110 18042404819911739452 3882209 13 18054202587540106471 45266715 3 17906434551534024765 5776283 40 17547028328907095590 9961470 85 17979355261529167571 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 718.04 14.39 9.16 1.64 21.16 5.78 -0.21 -4.59 8.57 -19 1.43 1.37 -0.87 1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1477.646 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 408.2 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 23 24 19 16 4 5 7 30 25 27 26 22 6 11 18 29 8 3 9 20 17 10 28 14 13 21 15 12 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.36 11 0.36 12 0.57 13 0.36 15 0.57 16 0.27 17 0.14 19 0.3 2 -0.57 20 0.57 22 0.28 23 0.3 24 0.14 26 -0.14 27 -0.14 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.57 43 0.36 5 -0.66 50 0.37 6 -0.9 68 0.37 69 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.73 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 7 donor 1 8 donor 6 26 30 31 35 36 37 rings 6 27 28 29 32 33 34 rings 37 3 3 0 0 0 0 0 1 18