PC-Compounds ::= { { id { id cid 54704052 }, 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 }, element { cl, s, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 12, 12, 13, 14, 14, 15, 16, 17, 19, 19, 20, 20, 21 }, aid2 { 15, 17, 21, 11, 13, 26, 18, 9, 11, 18, 18, 29, 30, 9, 10, 12, 14, 11, 13, 15, 22, 17, 16, 23, 16, 24, 19, 20, 25, 21, 27, 28 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 10, ltop 8, lbottom 11, right 13, rtop 17, rbottom 4, parity opposite, 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 }, conformers { { x { { 41331, 10, -4 }, { -35248, 10, -4 }, { -15097, 10, -4 }, { -11043, 10, -4 }, { 24305, 10, -4 }, { 8907, 10, -4 }, { 2101, 10, -4 }, { 11597, 10, -4 }, { 18278, 10, -4 }, { -2615, 10, -4 }, { -4366, 10, -4 }, { 1845, 10, -3 }, { -12891, 10, -4 }, { 32157, 10, -4 }, { 32388, 10, -4 }, { 39178, 10, -4 }, { -27046, 10, -4 }, { 12737, 10, -4 }, { -35154, 10, -4 }, { -48275, 10, -4 }, { -49694, 10, -4 }, { 1328, 10, -3 }, { 37819, 10, -4 }, { 50053, 10, -4 }, { -31892, 10, -4 }, { -19781, 10, -4 }, { -56265, 10, -4 }, { -58522, 10, -4 }, { -7568, 10, -4 }, { 3705, 10, -4 } }, y { { 33706, 10, -4 }, { 6189, 10, -4 }, { -1631, 10, -3 }, { 26567, 10, -4 }, { -33688, 10, -4 }, { -15842, 10, -4 }, { -38324, 10, -4 }, { 7298, 10, -4 }, { -5022, 10, -4 }, { 4317, 10, -4 }, { -10521, 10, -4 }, { 19349, 10, -4 }, { 1284, 10, -3 }, { -538, 10, -3 }, { 18991, 10, -4 }, { 6729, 10, -4 }, { 8575, 10, -4 }, { -29458, 10, -4 }, { 6065, 10, -4 }, { 2133, 10, -4 }, { 1786, 10, -4 }, { 28875, 10, -4 }, { -14605, 10, -4 }, { 6474, 10, -4 }, { 6983, 10, -4 }, { 30841, 10, -4 }, { -319, 10, -4 }, { -844, 10, -4 }, { -35286, 10, -4 }, { -48343, 10, -4 } }, z { { 155, 10, -4 }, { 1432, 10, -3 }, { -312, 10, -4 }, { -602, 10, -4 }, { 152, 10, -4 }, { -6, 10, -3 }, { -76, 10, -4 }, { -94, 10, -4 }, { 12, 10, -4 }, { -24, 10, -3 }, { -216, 10, -4 }, { -54, 10, -4 }, { -378, 10, -4 }, { 164, 10, -4 }, { 97, 10, -4 }, { 205, 10, -4 }, { -521, 10, -4 }, { 17, 10, -4 }, { -11371, 10, -4 }, { -7448, 10, -4 }, { 625, 10, -3 }, { -132, 10, -4 }, { 251, 10, -4 }, { 324, 10, -4 }, { -21656, 10, -4 }, { -687, 10, -4 }, { -14322, 10, -4 }, { 11904, 10, -4 }, { -189, 10, -4 }, { -33, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342B7B400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 676231, 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 { 35605, 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 { "10090160 65 18408878564149785317", "10411042 1 17834394523273929342", "10493431 412 18267870668885379329", "10693767 8 18058726888889115502", "10967382 1 18410573972509246334", "1100329 8 18411978096587931394", "11135609 187 18194951058417057877", "12107183 9 17478622213717864721", "12236239 1 17846781802467584585", "12390115 104 18052838115005998056", "12403259 226 18045216046914158396", "12553582 1 17329430541079284563", "12592029 89 18409730642737850434", "12730499 353 18408610270828411851", "13009979 54 17414156811145217978", "13140716 1 18337954596770165898", "13583140 156 16516784013708977117", "138480 1 18050285869281407838", "13911987 19 18263360455293567493", "14223421 5 18191305983564403109", "14787075 74 18130224973226198249", "14790565 3 18266466579625725889", "15196674 1 18338516459912316133", "15309172 13 18410578413405457073", "16945 1 18338517443412159238", "17138139 8 17555702716036876423", "19591789 44 18266743656571314499", "19784866 34 18340767151693238121", "20028762 73 18273206500162942014", "204376 136 18337955704713751713", "20510252 161 18053950833504585594", "20645477 70 18262509300296569631", "20739085 24 18262254251753361168", "21197605 99 18265626566339306867", "21524375 3 18201437008335787156", "221490 88 18192435164794572367", "2255824 54 18341896229796732654", "2334 1 18194401327781616492", "23559900 14 18192703449968713681", "2748010 2 18265063602935681710", "283562 15 17256520250541860616", "3091708 16 9332583769794950618", "335352 9 18410855499774878556", "33824 294 18409167701369049683", "350125 39 18409167710455233108", "352729 6 18339084903476964778", "458136 41 18411428314323861417", "474 4 18412544340069345961", "474229 33 18336545035690288337", "5104073 3 18265048214347650280", "58807428 26 18338505435200610378", "633830 44 18130239202141685173", "7364860 26 18339360747588253846", "81228 2 17617927471490866082", "8272917 22 18340489954809506805", "9709674 26 18262802848394804771", "9999458 23 18409733954479265662" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41032, 10, -2 }, { 845, 10, -2 }, { 372, 10, -2 }, { 84, 10, -2 }, { 512, 10, -2 }, { 305, 10, -2 }, { 8, 10, -2 }, { -508, 10, -2 }, { 12, 10, -2 }, { -412, 10, -2 }, { 0, 10, 0 }, { 89, 10, -2 }, { -18, 10, -2 }, { -2, 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 { 887071, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2263, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 -0.01", "11 0.62", "12 -0.15", "13 0.12", "14 -0.15", "15 0.18", "16 -0.15", "17 -0.01", "18 0.69", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.11", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.45", "27 0.15", "28 0.15", "29 0.37", "3 -0.57", "30 0.37", "4 -0.53", "5 -0.57", "6 -0.24", "7 -0.8", "8 0.03", "9 0.12" } }, { 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 { 22, 10, -1 } }, { 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 { "7", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 7 donor", "5 2 17 19 20 21 rings", "5 6 8 9 10 11 rings", "6 8 9 12 14 15 16 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }