PC-Compound ::= { id { id cid 4517816 }, 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 }, element { s, s, f, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23 }, aid2 { 7, 13, 15, 23, 21, 14, 8, 14, 30, 7, 9, 10, 24, 25, 11, 12, 11, 26, 12, 27, 28, 29, 16, 17, 15, 18, 19, 31, 20, 32, 22, 33, 21, 34, 21, 35, 23, 36, 37 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -30544, 10, -4 }, { 69216, 10, -4 }, { -86894, 10, -4 }, { 40639, 10, -4 }, { 342, 10, -2 }, { -7452, 10, -4 }, { -22297, 10, -4 }, { 20314, 10, -4 }, { 175, 10, -4 }, { -1198, 10, -4 }, { 14058, 10, -4 }, { 12686, 10, -4 }, { -47378, 10, -4 }, { 43496, 10, -4 }, { 57595, 10, -4 }, { -51794, 10, -4 }, { -56565, 10, -4 }, { 62504, 10, -4 }, { -65092, 10, -4 }, { -69864, 10, -4 }, { -74127, 10, -4 }, { 76685, 10, -4 }, { 81639, 10, -4 }, { -26092, 10, -4 }, { -24938, 10, -4 }, { -4587, 10, -4 }, { -7026, 10, -4 }, { 19212, 10, -4 }, { 17425, 10, -4 }, { 37888, 10, -4 }, { -45, 10, -1 }, { -53454, 10, -4 }, { 56668, 10, -4 }, { -68423, 10, -4 }, { -76902, 10, -4 }, { 8294, 10, -3 }, { 91959, 10, -4 } }, y { { -4034, 10, -4 }, { 13115, 10, -4 }, { 3881, 10, -4 }, { 17152, 10, -4 }, { -4339, 10, -4 }, { -1158, 10, -4 }, { -25, 10, -4 }, { -3281, 10, -4 }, { 9907, 10, -4 }, { -13285, 10, -4 }, { 8845, 10, -4 }, { -14347, 10, -4 }, { -1672, 10, -4 }, { 5601, 10, -4 }, { 1374, 10, -4 }, { 10814, 10, -4 }, { -12246, 10, -4 }, { -11016, 10, -4 }, { 12683, 10, -4 }, { -10376, 10, -4 }, { 2089, 10, -4 }, { -11077, 10, -4 }, { 1396, 10, -4 }, { -6713, 10, -4 }, { 10141, 10, -4 }, { 19405, 10, -4 }, { -21985, 10, -4 }, { 17866, 10, -4 }, { -2386, 10, -3 }, { -1349, 10, -3 }, { 19283, 10, -4 }, { -22049, 10, -4 }, { -19778, 10, -4 }, { 22392, 10, -4 }, { -18622, 10, -4 }, { -19821, 10, -4 }, { 4189, 10, -4 } }, z { { -10577, 10, -4 }, { 2269, 10, -4 }, { 5421, 10, -4 }, { -4832, 10, -4 }, { 174, 10, -3 }, { 4244, 10, -4 }, { 5131, 10, -4 }, { 2575, 10, -4 }, { 511, 10, -4 }, { 7144, 10, -4 }, { -324, 10, -4 }, { 631, 10, -3 }, { -5801, 10, -4 }, { -1815, 10, -4 }, { -1329, 10, -4 }, { -1174, 10, -4 }, { -6573, 10, -4 }, { -3451, 10, -4 }, { 2599, 10, -4 }, { -28, 10, -2 }, { 1786, 10, -4 }, { -2078, 10, -4 }, { 1024, 10, -4 }, { 12953, 10, -4 }, { 8257, 10, -4 }, { -1785, 10, -4 }, { 10055, 10, -4 }, { -3286, 10, -4 }, { 8595, 10, -4 }, { 4221, 10, -4 }, { -555, 10, -4 }, { -10115, 10, -4 }, { -596, 10, -3 }, { 6146, 10, -4 }, { -3427, 10, -4 }, { -3326, 10, -4 }, { 2611, 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 "0044EFB800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 580762, 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 { 25373, 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 { "10 15 13406795531811003795", "10050765 1 18049722919195844912", "10066227 49 17845660244609603446", "10299344 5 18413388739456293679", "106641 1 7781510413067135822", "10730089 173 18272651234438217009", "11135926 11 18409156706496099495", "11315181 36 17561085817802703131", "11408170 108 17631739245720661358", "11719270 70 17632859711818264454", "12082328 90 18272650147695258487", "12236239 1 18272650155652151084", "13533116 47 17313373480084759058", "13885169 127 18272089374900086681", "14123256 10 17967532367645819143", "14251752 14 17917710197177310047", "14251764 18 17675919893753435930", "14251764 46 18410012139015200387", "14849402 71 18262802998434707229", "14933364 13 18412825793861162549", "15183329 4 18113330912329459914", "15301273 46 9583520910587105614", "15419008 47 16298098800365352261", "15849732 13 18344145903595981268", "17093844 174 13758356674944757079", "18006028 8 12247680473941933211", "18681886 176 18201992266160978739", "20157964 124 18411700994178052326", "20238998 120 13686299075652423322", "20621476 8 18334011679427239861", "21095086 128 18410853279028996407", "21150785 3 18343865515251348882", "21267235 1 18408887330061946437", "21315763 28 18341611538153098957", "22224240 67 17095241431872927611", "23035841 295 18131912667602927655", "232437 2 18413389848481132415", "23559900 14 18338510963124414824", "249057 3 16630240389738809432", "335352 9 18260270763647843174", "33684 2 18409729555952797195", "4073 2 18114466763665426434", "4325135 7 18334294262732366231", "4339292 15 16271352133297790567", "5283156 175 17704075075490362870", "5758199 1 18113899355751839835", "59682541 35 14634876361812152829", "59755656 215 17894911807049997066", "59755656 520 17821723966160817531", "67123 10 18413670227423375116", "8209 1 18410855460128161792" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4629, 10, -1 }, { 2705, 10, -2 }, { 143, 10, -2 }, { 81, 10, -2 }, { 284, 10, -2 }, { 4, 10, -2 }, { 4, 10, -2 }, { 129, 10, -2 }, { 102, 10, -2 }, { -43, 10, -2 }, { -1, 10, -2 }, { 34, 10, -2 }, { -9, 10, -2 }, { -43, 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 { 975228, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2631, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 17, 14, 12, 11, 23, 15, 7, 18, 16, 8, 10, 5, 9, 21, 6, 13, 2, 25, 4, 24, 3, 20, 22 } } } } }, 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 -0.33", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.1", "14 0.71", "15 -0.05", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.19", "22 -0.15", "23 -0.11", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.55", "6 -0.14", "7 0.37", "8 0.12", "9 -0.15" } }, { 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 { 6, 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 { "5", "1 4 acceptor", "1 5 donor", "5 2 15 18 22 23 rings", "6 13 16 17 19 20 21 rings", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 23, 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 2 } }