PC-Compounds ::= { { id { id cid 4688 }, 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 }, element { n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12 }, aid2 { 2, 4, 5, 3, 13, 14, 6, 7, 11, 15, 16, 17, 18, 19, 8, 20, 9, 21, 10, 22, 10, 23, 24, 12, 25 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, triple, 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 }, conformers { { x { { -13584, 10, -4 }, { -2863, 10, -4 }, { 10753, 10, -4 }, { -26641, 10, -4 }, { -12688, 10, -4 }, { 16947, 10, -4 }, { 16916, 10, -4 }, { 29559, 10, -4 }, { 29528, 10, -4 }, { 3585, 10, -3 }, { -37445, 10, -4 }, { -46333, 10, -4 }, { -3667, 10, -4 }, { -3714, 10, -4 }, { -27201, 10, -4 }, { -28171, 10, -4 }, { -3868, 10, -4 }, { -1264, 10, -3 }, { -20948, 10, -4 }, { 12132, 10, -4 }, { 12191, 10, -4 }, { 3448, 10, -3 }, { 34442, 10, -4 }, { 45673, 10, -4 }, { -54211, 10, -4 } }, y { { -1102, 10, -4 }, { -3383, 10, -4 }, { -188, 10, -3 }, { -3216, 10, -4 }, { 12407, 10, -4 }, { -12951, 10, -4 }, { 10556, 10, -4 }, { -1156, 10, -3 }, { 11946, 10, -4 }, { 888, 10, -4 }, { -1534, 10, -4 }, { -17, 10, -3 }, { -13528, 10, -4 }, { 3389, 10, -4 }, { -1341, 10, -3 }, { 3653, 10, -4 }, { 13633, 10, -4 }, { 20126, 10, -4 }, { 1472, 10, -3 }, { -22689, 10, -4 }, { 19234, 10, -4 }, { -20169, 10, -4 }, { 21632, 10, -4 }, { 197, 10, -3 }, { 1044, 10, -4 } }, z { { 1542, 10, -4 }, { 11224, 10, -4 }, { 4974, 10, -4 }, { 7779, 10, -4 }, { -3989, 10, -4 }, { -655, 10, -4 }, { 4925, 10, -4 }, { -6446, 10, -4 }, { -869, 10, -4 }, { -6554, 10, -4 }, { -1987, 10, -4 }, { -9945, 10, -4 }, { 15361, 10, -4 }, { 19841, 10, -4 }, { 11797, 10, -4 }, { 16203, 10, -4 }, { -10348, 10, -4 }, { 38, 10, -2 }, { -108, 10, -2 }, { -646, 10, -4 }, { 9439, 10, -4 }, { -10878, 10, -4 }, { -925, 10, -4 }, { -11059, 10, -4 }, { -17006, 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 "0000125000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 324597, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "11062470 55 14779264219986297781", "11471102 20 18412827997258474148", "11543360 7 18272082851129327903", "12251169 10 9727628397522784186", "12897270 3 18334861618810569226", "13581323 91 13039185900875666945", "13675066 3 10447932784848413291", "14251717 144 18272369771602590358", "14993402 34 17846219977030418189", "15477762 27 18131072615054952614", "177051 138 15123787392588793023", "18186145 218 18040438772018114017", "18915474 69 17489582402756830575", "19026448 5 17418102013700401665", "19422 9 17060066929724300115", "200 152 18059856151416953787", "20201158 50 18408610257579526138", "20279233 1 18187085069978327011", "20361792 2 16128366060909294153", "20606313 2 18335702775539906572", "20645477 70 18412263900333013855", "20767249 442 16443060599630687007", "21119208 17 18342176674086456095", "21501502 16 18192715544348822880", "22485316 2 16917345931166969543", "23402539 116 17822284730086018022", "23402655 69 18412545392452267693", "3060560 45 18411979169860478030", "42 15 10952054467894501293", "465052 167 15913042192562241189", "522135 26 18202281394653313967", "581208 293 18343016718197412224" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24197, 10, -2 }, { 766, 10, -2 }, { 124, 10, -2 }, { 99, 10, -2 }, { 62, 10, -1 }, { 8, 10, -2 }, { -5, 10, -2 }, { -23, 10, -2 }, { 269, 10, -2 }, { -89, 10, -2 }, { 8, 10, -2 }, { 29, 10, -2 }, { -6, 10, -2 }, { 32, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 488978, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 142, 10, 0 } } } } }, 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, 13, 6, 14, 9, 12, 15, 16, 3, 5, 7, 2, 11, 10, 8, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.81", "10 -0.15", "11 -0.2", "12 -0.18", "2 0.41", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.18", "3 -0.14", "4 0.47", "5 0.27", "6 -0.15", "7 -0.15", "8 -0.15", "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 { 3, 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 1 cation", "1 12 hydrophobe", "6 3 6 7 8 9 10 rings" } } }, count { heavy-atom 12, 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 1 } } }