PC-Compounds ::= { { id { id cid 70815 }, 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, 31, 32, 33 }, element { s, o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14 }, aid2 { 2, 3, 4, 14, 33, 6, 12, 26, 7, 8, 15, 9, 16, 17, 10, 18, 19, 11, 20, 21, 11, 22, 23, 24, 25, 13, 27, 28, 14, 29, 30, 31, 32 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 29, 30, 31, 32, 33 }, conformers { { x { { -42102, 10, -4 }, { -50639, 10, -4 }, { -42478, 10, -4 }, { -45847, 10, -4 }, { 8935, 10, -4 }, { 22151, 10, -4 }, { 24738, 10, -4 }, { 32873, 10, -4 }, { 38781, 10, -4 }, { 46904, 10, -4 }, { 49482, 10, -4 }, { -1445, 10, -4 }, { -15178, 10, -4 }, { -26175, 10, -4 }, { 22541, 10, -4 }, { 23491, 10, -4 }, { 17911, 10, -4 }, { 31248, 10, -4 }, { 32195, 10, -4 }, { 40563, 10, -4 }, { 39548, 10, -4 }, { 48134, 10, -4 }, { 54358, 10, -4 }, { 59346, 10, -4 }, { 49688, 10, -4 }, { 7297, 10, -4 }, { -1253, 10, -4 }, { -378, 10, -4 }, { -15403, 10, -4 }, { -17044, 10, -4 }, { -26255, 10, -4 }, { -24748, 10, -4 }, { -49373, 10, -4 } }, y { { -241, 10, -4 }, { 12584, 10, -4 }, { -363, 10, -4 }, { -1191, 10, -3 }, { -8135, 10, -4 }, { -3606, 10, -4 }, { 10579, 10, -4 }, { -13358, 10, -4 }, { 15368, 10, -4 }, { -8541, 10, -4 }, { 5624, 10, -4 }, { 717, 10, -4 }, { -3954, 10, -4 }, { 5236, 10, -4 }, { -351, 10, -3 }, { 10971, 10, -4 }, { 17933, 10, -4 }, { -23313, 10, -4 }, { -14468, 10, -4 }, { 25256, 10, -4 }, { 16508, 10, -4 }, { -8809, 10, -4 }, { -15375, 10, -4 }, { 9005, 10, -4 }, { 5595, 10, -4 }, { -17634, 10, -4 }, { 1031, 10, -4 }, { 10924, 10, -4 }, { -428, 10, -3 }, { -14196, 10, -4 }, { 5613, 10, -4 }, { 1537, 10, -3 }, { 20944, 10, -4 } }, z { { 1019, 10, -4 }, { -4338, 10, -4 }, { 15531, 10, -4 }, { -6765, 10, -4 }, { 1162, 10, -4 }, { -3131, 10, -4 }, { 2065, 10, -4 }, { 1854, 10, -4 }, { -1578, 10, -4 }, { -1796, 10, -4 }, { 3261, 10, -4 }, { -3895, 10, -4 }, { 86, 10, -3 }, { -425, 10, -3 }, { -14112, 10, -4 }, { 12966, 10, -4 }, { -2295, 10, -4 }, { -2458, 10, -4 }, { 12757, 10, -4 }, { 28, 10, -2 }, { -12463, 10, -4 }, { -12694, 10, -4 }, { 2427, 10, -4 }, { -11, 10, -3 }, { 1423, 10, -3 }, { -2163, 10, -4 }, { -14856, 10, -4 }, { -136, 10, -4 }, { 11828, 10, -4 }, { -2615, 10, -4 }, { -15189, 10, -4 }, { -355, 10, -4 }, { 735, 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 "0001149F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 19015, 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 { 35574, 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 { "10680689 15 18186522099035294271", "10912923 1 18060701693091577163", "11287383 113 18408886260620215058", "11471102 20 18411418419399491956", "13167823 11 18342734139309046991", "13675066 3 17967818253590872599", "14123238 8 17989487428640331678", "1420 363 17967819366372686659", "17834072 33 18272649086242302207", "17844677 252 18408327674411926653", "200 152 18272085002860483287", "20645477 70 18341332206666067870", "212847 35 18413107273486489272", "22485316 2 18408319978009620263", "22854114 59 18334296465501962664", "23402539 116 18411974758955146373", "23402655 69 18344143687482624388", "23557571 272 17168422645411532591", "300161 21 18202274810141408127", "351380 180 18408038511411854104", "4047638 21 18410576197856200090", "42 15 18187365415473473742", "4214541 1 18411417310960313093", "42788 4 18410572881450403183", "5104073 3 18410855473139782035", "522135 26 18412545401653962990", "542803 24 17060622196039218674", "77779 3 18411699893727434199", "90127 26 18187651292712723393" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26937, 10, -2 }, { 128, 10, -1 }, { 132, 10, -2 }, { 82, 10, -2 }, { 669, 10, -2 }, { 12, 10, -2 }, { -17, 10, -2 }, { 96, 10, -2 }, { -5, 10, -1 }, { -82, 10, -2 }, { 8, 10, -2 }, { 66, 10, -2 }, { -1, 10, -2 }, { 6, 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 { 507698, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1671, 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 { 1, 53, 20, 34, 54, 10, 42, 2, 57, 32, 23, 37, 9, 22, 47, 6, 46, 31, 7, 43, 16, 45, 5, 19, 35, 40, 36, 38, 21, 4, 18, 49, 44, 8, 33, 52, 56, 14, 39, 48, 51, 55, 25, 41, 24, 12, 3, 30, 50, 13, 17, 26, 15, 11, 27, 28, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1.38", "12 0.27", "14 0.11", "2 -0.68", "26 0.36", "3 -0.65", "33 0.5", "4 -0.65", "5 -0.9", "6 0.27" } }, { 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 { 62, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "4 1 2 3 4 anion", "6 6 7 8 9 10 11 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 1 } } }