PC-Compounds ::= { { id { id cid 69755236 }, 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 }, element { cl, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15 }, aid2 { 16, 8, 9, 7, 8, 10, 6, 9, 20, 8, 11, 17, 9, 18, 19, 12, 13, 21, 22, 23, 14, 24, 15, 25, 16, 26, 16, 27 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 11, bottom 8, below 17, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -53603, 10, -4 }, { 8739, 10, -4 }, { 28569, 10, -4 }, { 5633, 10, -4 }, { 31332, 10, -4 }, { 28315, 10, -4 }, { 12274, 10, -4 }, { 13274, 10, -4 }, { 24547, 10, -4 }, { -8695, 10, -4 }, { 3641, 10, -3 }, { -14816, 10, -4 }, { -16462, 10, -4 }, { -28702, 10, -4 }, { -30347, 10, -4 }, { -36467, 10, -4 }, { 30706, 10, -4 }, { 5959, 10, -4 }, { 15189, 10, -4 }, { 40022, 10, -4 }, { 34001, 10, -4 }, { 47147, 10, -4 }, { 34384, 10, -4 }, { -9151, 10, -4 }, { -12193, 10, -4 }, { -33334, 10, -4 }, { -36284, 10, -4 } }, y { { -194, 10, -4 }, { -22249, 10, -4 }, { 26008, 10, -4 }, { 1066, 10, -4 }, { 3253, 10, -4 }, { -8323, 10, -4 }, { 13728, 10, -4 }, { -10823, 10, -4 }, { 1514, 10, -3 }, { 763, 10, -4 }, { -20415, 10, -4 }, { -9482, 10, -4 }, { 10714, 10, -4 }, { -9778, 10, -4 }, { 10419, 10, -4 }, { 173, 10, -4 }, { -5851, 10, -4 }, { 22362, 10, -4 }, { 13679, 10, -4 }, { 3474, 10, -4 }, { -2323, 10, -3 }, { -18303, 10, -4 }, { -29078, 10, -4 }, { -1714, 10, -3 }, { 18652, 10, -4 }, { -17759, 10, -4 }, { 18187, 10, -4 } }, z { { 2872, 10, -4 }, { -3315, 10, -4 }, { 6882, 10, -4 }, { -26, 10, -2 }, { 4583, 10, -4 }, { -3603, 10, -4 }, { -5909, 10, -4 }, { -2615, 10, -4 }, { 2811, 10, -4 }, { -1274, 10, -4 }, { 841, 10, -4 }, { 5947, 10, -4 }, { -7211, 10, -4 }, { 723, 10, -3 }, { -5929, 10, -4 }, { 1291, 10, -4 }, { -14014, 10, -4 }, { -3659, 10, -4 }, { -16459, 10, -4 }, { 9838, 10, -4 }, { 11156, 10, -4 }, { 387, 10, -4 }, { -5543, 10, -4 }, { 11148, 10, -4 }, { -1326, 10, -3 }, { 12976, 10, -4 }, { -10681, 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 "0428616400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 623196, 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 { 25372, 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 { "10608611 8 18408318874171571677", "11132069 177 18187081814878452013", "11471102 20 18412262822174299047", "12032990 46 18262521390123203143", "12236239 1 17060338526292028157", "12251169 10 18411133645429137514", "12403259 226 18262794056137723069", "12403259 415 18186516584181547309", "13140716 1 18410292557430469659", "13296908 3 18113904874700301899", "13675066 3 18113904883817692257", "13922767 16 18412543197871529466", "14866123 147 16610542286661230802", "15219456 202 18408039615387176317", "15536298 74 18410294722467961343", "15775835 57 18059575866035589741", "16945 1 18342176609609296550", "17802600 8 18334856078519048111", "17804303 29 18262242105595631246", "1813 80 17058392292533370086", "18175812 5 18335423482332586447", "18186145 218 18201725054343305373", "19026448 5 17704071807236411565", "19049666 15 18189890911993940989", "200 152 18202558458988742591", "20201158 50 18336549322094185863", "20279233 1 18261115183824110699", "20528008 55 18335420188382586663", "20645477 70 18341895173303317367", "20671657 53 18127700335488323606", "21041028 32 18201157629229621352", "21267235 1 18336557009980306591", "21730867 7 18410858780317294688", "22854114 111 18342457070931598616", "22854114 59 18412826910673985353", "23402539 116 18410568458467499399", "23557571 272 17458620108148118173", "23559900 14 18113904865857231246", "2748010 2 18334859445567621644", "31174 14 18409725158180703140", "3286 77 18336547122854327972", "495365 180 18272076210899041193", "5104073 3 18409172121380904547", "69090 78 18410290329012180447", "7364860 26 18413108359738324452", "77492 1 17060336331627114973", "8809292 202 18114471080086212771", "9709674 26 18261678172511703379" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30944, 10, -2 }, { 805, 10, -2 }, { 211, 10, -2 }, { 8, 10, -1 }, { 624, 10, -2 }, { 25, 10, -2 }, { -1, 10, -2 }, { -62, 10, -2 }, { -101, 10, -2 }, { -239, 10, -2 }, { -15, 10, -2 }, { 7, 10, -2 }, { 1, 10, -1 }, { 85, 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 { 64767, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1758, 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, 3, 2, 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 { "20", "1 -0.18", "10 0.12", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.18", "2 -0.57", "20 0.37", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 -0.48", "5 -0.73", "6 0.36", "7 0.36", "8 0.57", "9 0.57" } }, { 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 { 18, 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 10 12 13 14 15 16 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }