PC-Compounds ::= { { id { id cid 219105 }, 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 }, element { o, n, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11 }, aid2 { 9, 24, 3, 20, 21, 4, 6, 12, 5, 13, 14, 7, 8, 15, 16, 17, 9, 18, 10, 19, 11, 11, 22, 23 }, order { 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 3, above 2, top 6, bottom 4, below 12, 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 }, conformers { { x { { 27651, 10, -4 }, { -38849, 10, -4 }, { -25068, 10, -4 }, { -15386, 10, -4 }, { -896, 10, -4 }, { -22399, 10, -4 }, { 6686, 10, -4 }, { 4551, 10, -4 }, { 20074, 10, -4 }, { 17937, 10, -4 }, { 25699, 10, -4 }, { -24134, 10, -4 }, { -18054, 10, -4 }, { -16538, 10, -4 }, { -12814, 10, -4 }, { -22392, 10, -4 }, { -30074, 10, -4 }, { 2307, 10, -4 }, { -142, 10, -3 }, { -40997, 10, -4 }, { -45324, 10, -4 }, { 22317, 10, -4 }, { 36122, 10, -4 }, { 22165, 10, -4 } }, y { { 18343, 10, -4 }, { -64, 10, -3 }, { -334, 10, -4 }, { -3832, 10, -4 }, { -4184, 10, -4 }, { 13511, 10, -4 }, { 7387, 10, -4 }, { -16075, 10, -4 }, { 7061, 10, -4 }, { -16402, 10, -4 }, { -4835, 10, -4 }, { -7781, 10, -4 }, { -13603, 10, -4 }, { 3316, 10, -4 }, { 13843, 10, -4 }, { 21276, 10, -4 }, { 16156, 10, -4 }, { 16636, 10, -4 }, { -25126, 10, -4 }, { -9955, 10, -4 }, { 1071, 10, -4 }, { -25662, 10, -4 }, { -5155, 10, -4 }, { 25616, 10, -4 } }, z { { 1582, 10, -4 }, { 1765, 10, -4 }, { -3225, 10, -4 }, { 8222, 10, -4 }, { 3991, 10, -4 }, { -9135, 10, -4 }, { 4771, 10, -4 }, { -588, 10, -4 }, { 868, 10, -4 }, { -449, 10, -3 }, { -3762, 10, -4 }, { -11224, 10, -4 }, { 1249, 10, -3 }, { 16491, 10, -4 }, { -14403, 10, -4 }, { -1405, 10, -4 }, { -16507, 10, -4 }, { 843, 10, -3 }, { -1212, 10, -4 }, { 5301, 10, -4 }, { -5918, 10, -4 }, { -8101, 10, -4 }, { -6816, 10, -4 }, { 4987, 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 "000357E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 17143, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "1 1 18412825793840193630", "10608611 8 18335135363162963469", "11031198 65 18341337768120766573", "12423570 1 12136765623819403954", "12897270 3 18410008815005873543", "12932764 1 18114465565590752267", "13839132 238 17894906274651747197", "14325111 11 18411701019167056323", "14390081 3 18187361013221744013", "15219456 202 18335980891714833781", "15310529 11 18202278087623448197", "15775835 57 18201157753672480925", "16945 1 18341903943832172898", "17844478 74 18187658981120784825", "19973954 147 18336826373238763989", "20201158 50 18410013191366798339", "20645477 70 18271523105359101471", "21028194 46 18260266351909444845", "21040471 1 18197782313510919498", "21947302 44 18408038502890289978", "22802520 49 18191302672155167653", "230 275 17603301540105704157", "23402539 116 17967800691691320743", "23402655 69 18342452608972248789", "2748010 2 18126018289067279006", "5084963 1 17967542233138238279" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21552, 10, -2 }, { 491, 10, -2 }, { 165, 10, -2 }, { 83, 10, -2 }, { 304, 10, -2 }, { 13, 10, -2 }, { 2, 10, -2 }, { 87, 10, -2 }, { 5, 10, -1 }, { -103, 10, -2 }, { 16, 10, -2 }, { 21, 10, -2 }, { 4, 10, -2 }, { 57, 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 { 43827, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 126, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 12, 9, 3, 13, 6, 8, 4, 5, 16, 10, 11, 7, 14, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.53", "10 -0.15", "11 -0.15", "18 0.15", "19 0.15", "2 -0.99", "20 0.36", "21 0.36", "22 0.15", "23 0.15", "24 0.45", "3 0.27", "4 0.14", "5 -0.14", "7 -0.15", "8 -0.15", "9 0.08" } }, { 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 { 2, 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 1 donor", "1 2 cation", "1 2 donor", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 11, 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 9 } } }