PC-Compounds ::= { { id { id cid 68136593 }, atoms { aid { 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 }, element { o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 15 }, aid2 { 14, 15, 14, 4, 5, 16, 17, 6, 8, 7, 18, 19, 9, 10, 20, 21, 22, 14, 23, 11, 24, 12, 25, 13, 26, 13, 27, 28, 29, 30, 31 }, order { single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop 3, lbottom 6, right 8, rtop 14, rbottom 23, parity any, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { 30816, 10, -4 }, { 30788, 10, -4 }, { 3936, 10, -4 }, { 1189, 10, -4 }, { 448, 10, -3 }, { -13087, 10, -4 }, { 7479, 10, -4 }, { 10327, 10, -4 }, { -17888, 10, -4 }, { -21726, 10, -4 }, { -3133, 10, -3 }, { -35168, 10, -4 }, { -3997, 10, -3 }, { 25021, 10, -4 }, { 45131, 10, -4 }, { 13187, 10, -4 }, { -3787, 10, -4 }, { 1221, 10, -3 }, { -5071, 10, -4 }, { 17147, 10, -4 }, { -24, 10, -3 }, { 7822, 10, -4 }, { 71, 10, -2 }, { -1134, 10, -3 }, { -18184, 10, -4 }, { -35075, 10, -4 }, { -4189, 10, -3 }, { -50435, 10, -4 }, { 48478, 10, -4 }, { 48994, 10, -4 }, { 4889, 10, -3 } }, y { { 18375, 10, -4 }, { -4334, 10, -4 }, { -16046, 10, -4 }, { -1562, 10, -4 }, { -24808, 10, -4 }, { 2227, 10, -4 }, { -39305, 10, -4 }, { 8212, 10, -4 }, { 784, 10, -3 }, { 181, 10, -4 }, { 11409, 10, -4 }, { 3749, 10, -4 }, { 9363, 10, -4 }, { 6239, 10, -4 }, { 18461, 10, -4 }, { -17102, 10, -4 }, { -19989, 10, -4 }, { -21115, 10, -4 }, { -24337, 10, -4 }, { -40203, 10, -4 }, { -43439, 10, -4 }, { -45393, 10, -4 }, { 18407, 10, -4 }, { 9446, 10, -4 }, { -4036, 10, -4 }, { 15764, 10, -4 }, { 2189, 10, -4 }, { 12145, 10, -4 }, { 2871, 10, -3 }, { 1204, 10, -3 }, { 15211, 10, -4 } }, z { { -919, 10, -4 }, { 314, 10, -3 }, { 5538, 10, -4 }, { 2155, 10, -4 }, { -7009, 10, -4 }, { 1013, 10, -4 }, { -3524, 10, -4 }, { 625, 10, -4 }, { -1082, 10, -3 }, { 1177, 10, -3 }, { -11895, 10, -4 }, { 10696, 10, -4 }, { -1136, 10, -4 }, { 1217, 10, -4 }, { -851, 10, -4 }, { 11285, 10, -4 }, { 12257, 10, -4 }, { -13856, 10, -4 }, { -12377, 10, -4 }, { 1532, 10, -4 }, { 3045, 10, -4 }, { -12613, 10, -4 }, { -1425, 10, -4 }, { -19351, 10, -4 }, { 21142, 10, -4 }, { -21113, 10, -4 }, { 19082, 10, -4 }, { -197, 10, -3 }, { -2665, 10, -4 }, { -8824, 10, -4 }, { 8898, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040FAE9100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 375568, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 15223, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "1 1 18410854322162600422", "10608611 8 17968934185026788581", "107287 299 18335985272707933299", "10922049 32 18408891754099631910", "11543360 7 15410612644356985448", "12119455 92 18334007311276928536", "12138202 78 18121216476516566655", "12500047 106 18268988868548642080", "12759256 9 18196368109112875019", "13296909 8 14562797855441051061", "15219456 202 18113900408039796105", "15279307 12 17988350499700974775", "15309172 13 18410578417584295344", "15502722 9 18339924788342042727", "15775835 57 18409728499464864252", "16945 1 18268432334611618691", "1741750 31 18270398438007424992", "17539 30 17694775620712072886", "1813 80 17125934079935371783", "18175812 5 17894349964580628221", "18186145 218 18343589550981637276", "18380122 1 18113631070809332657", "18915476 22 18265048042548685039", "19786989 88 18410290272845075419", "201361 129 18129393600469473121", "204376 136 18411701014713859408", "20645477 56 18265334087571610548", "20645477 70 18335975359633458751", "20671657 53 17693095163080871815", "20711985 344 17764292239151827658", "21499 59 18412823598874359509", "21524375 3 18262236736991895896", "22079108 93 17987522679087678209", "2255824 54 18128257779014441063", "23557571 272 17386584461730344581", "23558518 356 17613994514720821320", "25 1 18342739619713521336", "2748010 2 18337405923288257010", "3729539 64 18122936165086522774", "458136 41 18341061739236635195", "4663303 62 18264775346284874943", "474229 33 18265899236374058323", "6049 1 17752783329042459845", "621550 34 18334303028876713673", "633830 44 17988096516372004052", "69090 78 18336825411297653192", "7364860 26 18195809570164485847", "77492 1 17417805081241783553", "81228 2 17617647095994368658", "81539 233 18408603625954959238", "8272917 22 18198063586592486221", "9925002 15 17540546037940591485" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29695, 10, -2 }, { 683, 10, -2 }, { 297, 10, -2 }, { 103, 10, -2 }, { 138, 10, -2 }, { 422, 10, -2 }, { 2, 10, -2 }, { -579, 10, -2 }, { -16, 10, -2 }, { 276, 10, -2 }, { 71, 10, -2 }, { -88, 10, -2 }, { -4, 10, -2 }, { 37, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 602408, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1735, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 28, 25, 26, 5, 23, 35, 33, 14, 36, 32, 39, 31, 29, 20, 12, 3, 21, 37, 13, 34, 8, 30, 18, 19, 17, 2, 38, 22, 7, 24, 16, 11, 4, 6, 9, 15, 27, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.43", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.71", "15 0.28", "2 -0.57", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 0.14", "4 -0.17", "6 0.03", "8 -0.14", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 2 acceptor", "1 7 hydrophobe", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }