PC-Compounds ::= { { id { id cid 70299147 }, 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 }, element { f, o, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 12, 13, 14, 14, 14 }, aid2 { 11, 13, 8, 13, 25, 5, 6, 15, 16, 7, 9, 10, 17, 18, 8, 19, 11, 12, 20, 21, 22, 23, 12, 24, 14, 26, 27, 28 }, order { single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, 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, 26, 27, 28 }, conformers { { x { { 1955, 10, -3 }, { 16956, 10, -4 }, { 21968, 10, -4 }, { -26535, 10, -4 }, { -14287, 10, -4 }, { -33329, 10, -4 }, { -1881, 10, -4 }, { 9569, 10, -4 }, { -15243, 10, -4 }, { -45991, 10, -4 }, { 8612, 10, -4 }, { -3794, 10, -4 }, { 24847, 10, -4 }, { 39559, 10, -4 }, { -33613, 10, -4 }, { -23996, 10, -4 }, { -26406, 10, -4 }, { -35852, 10, -4 }, { -1803, 10, -4 }, { -24852, 10, -4 }, { -53289, 10, -4 }, { -43784, 10, -4 }, { -50597, 10, -4 }, { -4536, 10, -4 }, { 29824, 10, -4 }, { 42834, 10, -4 }, { 45267, 10, -4 }, { 41402, 10, -4 } }, y { { 25845, 10, -4 }, { -24493, 10, -4 }, { -1685, 10, -4 }, { -4759, 10, -4 }, { 3329, 10, -4 }, { -9435, 10, -4 }, { -2948, 10, -4 }, { 462, 10, -3 }, { 17178, 10, -4 }, { -17383, 10, -4 }, { 18468, 10, -4 }, { 24747, 10, -4 }, { -15356, 10, -4 }, { -18129, 10, -4 }, { 1134, 10, -4 }, { -13448, 10, -4 }, { -1563, 10, -3 }, { -78, 10, -3 }, { -137, 10, -2 }, { 22187, 10, -4 }, { -11336, 10, -4 }, { -26317, 10, -4 }, { -20585, 10, -4 }, { 35529, 10, -4 }, { 4529, 10, -4 }, { -14493, 10, -4 }, { -13114, 10, -4 }, { -28892, 10, -4 } }, z { { 3584, 10, -4 }, { -2296, 10, -4 }, { 943, 10, -4 }, { -6419, 10, -4 }, { -3762, 10, -4 }, { 6527, 10, -4 }, { -2651, 10, -4 }, { -169, 10, -4 }, { -2389, 10, -4 }, { 3753, 10, -4 }, { 1203, 10, -4 }, { 93, 10, -4 }, { -124, 10, -4 }, { 1707, 10, -4 }, { -12396, 10, -4 }, { -12631, 10, -4 }, { 12358, 10, -4 }, { 12776, 10, -4 }, { -378, 10, -3 }, { -3214, 10, -4 }, { -1725, 10, -4 }, { -2173, 10, -4 }, { 1315, 10, -3 }, { 1166, 10, -4 }, { 276, 10, -3 }, { 11488, 10, -4 }, { -6159, 10, -4 }, { 1131, 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 "0430AE0B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 294445, 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 { 20297, 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 { "108231 29 18408886213581647586", "11680986 33 18341034238387368280", "12032990 46 18411419466949889358", "12346645 6 18195529418295937893", "12553582 1 18413385440679291695", "12824470 246 17532082796257478666", "12841375 25 18409730647038131047", "13140716 1 18341894030710336200", "14252887 29 18043816596582785609", "15442244 35 18412551998750324417", "16945 1 18124022688084231381", "20645477 70 18263910211455172951", "20871998 184 17986103015959877502", "20871998 22 18410009953029931569", "21041028 32 18343305855559614849", "21296965 67 18411136905135241851", "21501502 16 18409740538311176257", "21665056 4 16968862165327824222", "22213442 358 18339919316748606958", "23500284 5 18266742385345222211", "23530152 11 17472423625983368429", "23557571 272 17912928279922824350", "23559900 14 17908129985773896418", "23598291 2 17916584383565634631", "2748010 2 18339624673196880364", "3071541 250 18411707586209118260", "3312278 4 18121216485375578446", "33824 294 18121499317656984731", "3421961 26 18338238266670577419", "4416823 128 18409168800965164291", "54173680 148 18050568434984431462", "5493415 88 18410005503433185416", "58807428 26 17766540723287697176", "5902787 121 18262511498977102842", "7364860 26 18340206417805453752", "81228 2 17908695133911627904", "8809292 202 18261957332268731451", "9709674 26 17766273172542283782" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26999, 10, -2 }, { 634, 10, -2 }, { 298, 10, -2 }, { 7, 10, -1 }, { 258, 10, -2 }, { 1, 10, 0 }, { 1, 10, -2 }, { -618, 10, -2 }, { -89, 10, -2 }, { -111, 10, -2 }, { -22, 10, -2 }, { 24, 10, -2 }, { -4, 10, -2 }, { 46, 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 { 549507, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1577, 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 { 2, 11, 20, 13, 9, 21, 17, 4, 7, 14, 22, 1, 12, 18, 16, 5, 23, 8, 3, 19, 15, 10, 24, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.19", "11 0.19", "12 -0.15", "13 0.57", "14 0.06", "19 0.15", "2 -0.57", "20 0.15", "24 0.15", "25 0.37", "3 -0.55", "4 0.14", "5 -0.14", "7 -0.15", "8 0.12", "9 -0.15" } }, { 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 { 4, 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 { "4", "1 10 hydrophobe", "1 2 acceptor", "1 3 donor", "6 5 7 8 9 11 12 rings" } } }, count { heavy-atom 14, 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 3 } } }