PC-Compound ::= { id { id cid 5281814 }, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, element { o, o, o, o, o, c, c, c, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 10, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24 }, aid2 { 9, 17, 8, 33, 11, 34, 12, 25, 43, 8, 10, 11, 8, 9, 12, 14, 16, 26, 27, 14, 13, 15, 17, 28, 19, 20, 18, 29, 30, 21, 22, 23, 31, 24, 32, 35, 36, 37, 38, 39, 40, 25, 41, 25, 42 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -6017, 10, -4 }, { 17128, 10, -4 }, { 40965, 10, -4 }, { -8375, 10, -4 }, { -71478, 10, -4 }, { 29027, 10, -4 }, { 5091, 10, -4 }, { 16956, 10, -4 }, { 531, 10, -3 }, { 41798, 10, -4 }, { 29247, 10, -4 }, { -7788, 10, -4 }, { -19855, 10, -4 }, { 17391, 10, -4 }, { -33365, 10, -4 }, { 48577, 10, -4 }, { -17982, 10, -4 }, { 51334, 10, -4 }, { -38597, 10, -4 }, { -40989, 10, -4 }, { 58149, 10, -4 }, { 47649, 10, -4 }, { -51397, 10, -4 }, { -53787, 10, -4 }, { -58992, 10, -4 }, { 48862, 10, -4 }, { 39917, 10, -4 }, { 17579, 10, -4 }, { 51622, 10, -4 }, { -26007, 10, -4 }, { -32795, 10, -4 }, { -37071, 10, -4 }, { 8167, 10, -4 }, { 48455, 10, -4 }, { 60769, 10, -4 }, { 67382, 10, -4 }, { 5159, 10, -3 }, { 41262, 10, -4 }, { 42238, 10, -4 }, { 56749, 10, -4 }, { -55334, 10, -4 }, { -59655, 10, -4 }, { -73459, 10, -4 } }, y { { 26061, 10, -4 }, { -13511, 10, -4 }, { 26739, 10, -4 }, { -13014, 10, -4 }, { -15727, 10, -4 }, { 6481, 10, -4 }, { 5935, 10, -4 }, { -502, 10, -4 }, { 19254, 10, -4 }, { -293, 10, -4 }, { 19807, 10, -4 }, { -1232, 10, -4 }, { 6586, 10, -4 }, { 26212, 10, -4 }, { 755, 10, -4 }, { -704, 10, -3 }, { 19342, 10, -4 }, { -20131, 10, -4 }, { -5538, 10, -4 }, { 1487, 10, -4 }, { -2621, 10, -3 }, { -30016, 10, -4 }, { -1107, 10, -3 }, { -4048, 10, -4 }, { -10325, 10, -4 }, { 6878, 10, -4 }, { -6962, 10, -4 }, { 36595, 10, -4 }, { -359, 10, -4 }, { 25982, 10, -4 }, { -6211, 10, -4 }, { 6338, 10, -4 }, { -17181, 10, -4 }, { 20713, 10, -4 }, { -18616, 10, -4 }, { -31248, 10, -4 }, { -33514, 10, -4 }, { -26267, 10, -4 }, { -38433, 10, -4 }, { -33979, 10, -4 }, { -15938, 10, -4 }, { -3441, 10, -4 }, { -19653, 10, -4 } }, z { { -5901, 10, -4 }, { 9589, 10, -4 }, { 257, 10, -4 }, { 5605, 10, -4 }, { -9, 10, -3 }, { 4959, 10, -4 }, { 1886, 10, -4 }, { 5498, 10, -4 }, { -2236, 10, -4 }, { 8815, 10, -4 }, { 832, 10, -4 }, { 233, 10, -3 }, { -1536, 10, -4 }, { -2773, 10, -4 }, { -116, 10, -3 }, { -2836, 10, -4 }, { -5244, 10, -4 }, { -4388, 10, -4 }, { -12476, 10, -4 }, { 10516, 10, -4 }, { -16318, 10, -4 }, { 6357, 10, -4 }, { -12117, 10, -4 }, { 10875, 10, -4 }, { -443, 10, -4 }, { 13191, 10, -4 }, { 17262, 10, -4 }, { -5989, 10, -4 }, { -10888, 10, -4 }, { -8214, 10, -4 }, { -21649, 10, -4 }, { 19424, 10, -4 }, { 9852, 10, -4 }, { -1007, 10, -4 }, { -23759, 10, -4 }, { -13285, 10, -4 }, { -21162, 10, -4 }, { 14336, 10, -4 }, { 1879, 10, -4 }, { 10993, 10, -4 }, { -21, 10, -1 }, { 2, 10, 0 }, { -8766, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0050981600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 74266, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45699, 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 { "10366900 7 17530970159024640137", "10411042 1 18337106762047418360", "10693767 8 18339630205173163287", "11059845 2 16985206547308493864", "11991303 11 17463689788760686149", "12107183 9 18128267679441579497", "12166972 35 18202004339034551225", "12236239 1 18201721803955135921", "12422481 6 17489586723204014214", "13009979 54 18059299768342408792", "13150687 139 18190483708993960180", "13533116 47 18272933859901673840", "13551218 46 18343863325102975063", "13690498 29 18263648372752208100", "13862211 1 18334007276875089882", "13911852 28 18267019466739583698", "13955234 65 18270956977072053904", "14347332 77 18338515231672897916", "15081414 286 18262519311438867796", "15196674 1 18335134302258841293", "17980427 23 12247090023792632776", "1813 80 18340496594460032412", "18222031 100 18408878525415672778", "193927 3 18334579027211128224", "19784866 140 18114461171485715746", "200 152 18338792425211058969", "20028762 73 18343862225386346495", "20645477 70 18261667159914655120", "21267235 1 18409169913192700579", "21279426 13 18260820471964299253", "21641784 216 17095526141128954332", "21682296 61 18411424986125289459", "221357 26 18334575724507631204", "22182313 1 18115284744677173564", "22393880 68 17969207976153857117", "2303208 19 17749393693560460843", "23522609 53 18123504659373548640", "23559900 14 17895197748138308056", "23569914 152 17399478296992507559", "23569943 247 18196658393231755251", "2871803 45 18040709273000319289", "34797466 226 16515689982738539461", "46194498 28 17531243997823824876", "465052 167 18272936003433414910", "5104073 3 18199741462874892552", "5372103 7 16299817415419486134", "6669772 16 18262798592335525822", "70251023 43 18409167684352880032", "7970288 3 18410289190255581431" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 15, 10, 0 }, { 301, 10, -2 }, { 109, 10, -2 }, { 897, 10, -2 }, { 52, 10, -2 }, { 14, 10, -2 }, { -1281, 10, -2 }, { 139, 10, -2 }, { -442, 10, -2 }, { 57, 10, -2 }, { 6, 10, -2 }, { -44, 10, -2 }, { 48, 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 { 1062624, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2624, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 20, 19, 4, 14, 9, 11, 7, 6, 17, 5, 10, 2, 12, 3, 15, 13, 8, 18, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "35", "1 -0.16", "10 0.28", "11 0.08", "12 0.47", "13 -0.01", "14 -0.15", "15 0.03", "16 -0.29", "17 -0.07", "18 -0.28", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.14", "22 0.14", "23 -0.15", "24 -0.15", "25 0.08", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "34 0.45", "4 -0.57", "41 0.15", "42 0.15", "43 0.45", "5 -0.53", "6 -0.14", "7 0.09", "8 0.08", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 donor", "3 18 21 22 hydrophobe", "6 1 7 9 12 13 17 rings", "6 15 19 20 23 24 25 rings", "6 6 7 8 9 11 14 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 24 } }