PC-Compound ::= { id { id cid 71407 }, 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 { o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 14, 14, 14 }, aid2 { 12, 15, 7, 7, 15, 9, 10, 11, 10, 13, 11, 15, 24, 25, 12, 16, 17, 14, 13, 18, 19, 20, 21, 22, 23 }, order { single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { -2605, 10, -3 }, { 25615, 10, -4 }, { 5996, 10, -4 }, { -36588, 10, -4 }, { 1082, 10, -3 }, { 28369, 10, -4 }, { 16928, 10, -4 }, { -48372, 10, -4 }, { -2329, 10, -4 }, { 1647, 10, -3 }, { 19446, 10, -4 }, { -13427, 10, -4 }, { 30283, 10, -4 }, { 9742, 10, -4 }, { -36905, 10, -4 }, { -2213, 10, -4 }, { -4346, 10, -4 }, { -13719, 10, -4 }, { -11724, 10, -4 }, { 39398, 10, -4 }, { 8561, 10, -4 }, { 15709, 10, -4 }, { -85, 10, -4 }, { -48121, 10, -4 }, { -57447, 10, -4 } }, y { { 422, 10, -4 }, { -26774, 10, -4 }, { -22284, 10, -4 }, { -292, 10, -4 }, { 5043, 10, -4 }, { 15646, 10, -4 }, { -18422, 10, -4 }, { -2084, 10, -4 }, { 3016, 10, -4 }, { 17084, 10, -4 }, { -4728, 10, -4 }, { 2003, 10, -4 }, { 2072, 10, -4 }, { 29911, 10, -4 }, { -614, 10, -4 }, { -5133, 10, -4 }, { 11737, 10, -4 }, { 11061, 10, -4 }, { -6588, 10, -4 }, { -2051, 10, -4 }, { 31374, 10, -4 }, { 38262, 10, -4 }, { 30463, 10, -4 }, { -2292, 10, -4 }, { -3006, 10, -4 } }, z { { 5456, 10, -4 }, { -3042, 10, -4 }, { 583, 10, -3 }, { -15, 10, -1 }, { 3214, 10, -4 }, { -4935, 10, -4 }, { 784, 10, -4 }, { 4664, 10, -4 }, { 9259, 10, -4 }, { 464, 10, -4 }, { -576, 10, -4 }, { -1119, 10, -4 }, { -5616, 10, -4 }, { 3362, 10, -4 }, { -2744, 10, -4 }, { 16517, 10, -4 }, { 15611, 10, -4 }, { -729, 10, -3 }, { -7713, 10, -4 }, { -9708, 10, -4 }, { 14143, 10, -4 }, { -455, 10, -4 }, { -1406, 10, -4 }, { 14803, 10, -4 }, { 226, 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 "000116EF00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 270034, 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 { 356, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11471102 20 18410293635572502409", "116883 192 17837490752222491197", "12932764 1 17775558750333988121", "13380536 305 18339927146400498360", "14251717 144 18410292505996051595", "15442244 35 18125164835899782217", "15477762 27 18412263926012633499", "15757776 16 18343022177216929084", "16945 1 18411989086860706608", "18186145 218 18340204206214015237", "20606313 2 18408322185432750480", "20645477 70 18410569557705203743", "20671657 53 18266745666547554207", "20708731 107 18408606950386045356", "21499 59 18265613375760874364", "21639500 275 18338226163336452229", "221490 88 18336274521439001467", "22289505 5 18335412431677503501", "2255824 54 18270680990472508365", "23402655 69 18413108359897015389", "23419403 2 17537953110813924016", "23598291 2 17985846847173113401", "25 1 18336267941501039808", "257057 1 17686049505665748026", "2748010 2 17905623433747374112", "3060560 45 18338796822603260796", "4175511 335 18334019384477256414", "522135 26 18412544306321231921", "7364860 26 18413106164857100984", "81228 2 17329134776645718402", "8272917 22 18341341011311639951" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26529, 10, -2 }, { 664, 10, -2 }, { 254, 10, -2 }, { 87, 10, -2 }, { 963, 10, -2 }, { 13, 10, -2 }, { -12, 10, -2 }, { 49, 10, -2 }, { -131, 10, -2 }, { -295, 10, -2 }, { 23, 10, -2 }, { 45, 10, -2 }, { -3, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 544083, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1531, 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 { 3, 13, 18, 14, 17, 4, 11, 12, 9, 5, 7, 16, 15, 10, 1, 2, 6, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "18", "1 -0.43", "10 0.01", "11 -0.07", "12 0.28", "13 0.08", "14 0.18", "15 0.78", "2 -0.52", "20 0.15", "24 0.37", "25 0.37", "3 -0.52", "4 -0.57", "5 0.05", "6 -0.57", "7 0.96", "8 -0.8", "9 0.26" } }, { 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 { 5, 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 { "7", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 8 donor", "3 5 6 10 cation", "5 5 6 10 11 13 rings" } } }, count { heavy-atom 15, 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 } }