PC-Compounds ::= { { id { id cid 54403752 }, 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 }, element { br, br, o, o, 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, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11 }, aid2 { 10, 10, 12, 26, 12, 6, 7, 13, 14, 8, 15, 16, 9, 17, 18, 10, 19, 20, 11, 21, 22, 12, 23, 24, 25 }, order { single, single, single, single, double, 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 }, conformers { { x { { -34651, 10, -4 }, { -22459, 10, -4 }, { -21495, 10, -4 }, { -25453, 10, -4 }, { 18836, 10, -4 }, { 5254, 10, -4 }, { 30621, 10, -4 }, { -6577, 10, -4 }, { 4387, 10, -3 }, { -20603, 10, -4 }, { 55595, 10, -4 }, { -22936, 10, -4 }, { 18627, 10, -4 }, { 20362, 10, -4 }, { 5467, 10, -4 }, { 4016, 10, -4 }, { 30896, 10, -4 }, { 29189, 10, -4 }, { -5896, 10, -4 }, { -518, 10, -3 }, { 4545, 10, -3 }, { 43546, 10, -4 }, { 5448, 10, -3 }, { 6496, 10, -3 }, { 56396, 10, -4 }, { -22817, 10, -4 } }, y { { -1302, 10, -3 }, { -11466, 10, -4 }, { 15496, 10, -4 }, { 16584, 10, -4 }, { -5422, 10, -4 }, { -2235, 10, -4 }, { 1441, 10, -4 }, { -8577, 10, -4 }, { -2193, 10, -4 }, { -5292, 10, -4 }, { 4887, 10, -4 }, { 9796, 10, -4 }, { -2375, 10, -4 }, { -16286, 10, -4 }, { -5679, 10, -4 }, { 8654, 10, -4 }, { -1521, 10, -4 }, { 12311, 10, -4 }, { -555, 10, -3 }, { -19476, 10, -4 }, { -13028, 10, -4 }, { 554, 10, -4 }, { 15758, 10, -4 }, { 2136, 10, -4 }, { 2127, 10, -4 }, { 25211, 10, -4 } }, z { { -11146, 10, -4 }, { 18611, 10, -4 }, { -12126, 10, -4 }, { 10043, 10, -4 }, { -4141, 10, -4 }, { 2244, 10, -4 }, { 2801, 10, -4 }, { -5269, 10, -4 }, { -3918, 10, -4 }, { 58, 10, -4 }, { 2685, 10, -4 }, { 158, 10, -4 }, { -14679, 10, -4 }, { -4018, 10, -4 }, { 12638, 10, -4 }, { 2515, 10, -4 }, { 13356, 10, -4 }, { 2525, 10, -4 }, { -15809, 10, -4 }, { -5261, 10, -4 }, { -3416, 10, -4 }, { -14526, 10, -4 }, { 2045, 10, -4 }, { -2267, 10, -4 }, { 13248, 10, -4 }, { -11813, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033E22A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 130636, 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 { 41984, 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 { "10014705 185 18335415738380152668", "10680689 15 18343591754510765758", "12916754 54 17846215626197048010", "12932764 1 18202285801263684810", "13024252 1 17967253100862677203", "17802600 8 18338228362407395012", "18186145 218 17274833449994761926", "187816 3 17894901967332675919", "190213 19 17675925413271889614", "1986462 14 18201720648049783798", "200 152 18341324582824609519", "20279233 1 13407070371332345450", "20300324 65 18342734143498090366", "20645477 56 18131356271653522977", "20645477 70 17917153797977937190", "2306618 200 17561087990354677915", "23380061 127 18131347518388744102", "23402539 116 18335415807432010207", "23557571 272 17847066596541210332", "27216 239 18412833468825406433", "3248919 1 17894639149134697414", "90127 26 18411990165620008936" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2471, 10, -1 }, { 924, 10, -2 }, { 144, 10, -2 }, { 134, 10, -2 }, { 1592, 10, -2 }, { 5, 10, -1 }, { 38, 10, -2 }, { 13, 10, -2 }, { -37, 10, -2 }, { -172, 10, -2 }, { 9, 10, -2 }, { -153, 10, -2 }, { -31, 10, -2 }, { 7, 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 { 433091, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1647, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 61, 151, 86, 10, 147, 115, 21, 134, 32, 18, 59, 149, 108, 72, 34, 97, 136, 38, 130, 39, 131, 103, 143, 71, 89, 29, 75, 17, 73, 109, 121, 8, 146, 140, 4, 107, 74, 5, 98, 138, 100, 43, 142, 15, 133, 80, 35, 54, 25, 141, 110, 104, 3, 114, 125, 11, 144, 153, 128, 101, 81, 36, 44, 119, 68, 76, 152, 83, 127, 19, 55, 12, 52, 111, 66, 95, 2, 124, 150, 57, 122, 50, 37, 117, 113, 118, 6, 129, 106, 91, 46, 51, 9, 20, 93, 64, 27, 105, 82, 13, 102, 85, 16, 26, 126, 123, 7, 94, 148, 67, 79, 22, 31, 99, 69, 41, 62, 88, 53, 58, 87, 23, 92, 84, 78, 145, 70, 132, 49, 116, 14, 28, 137, 139, 56, 65, 135, 77, 45, 112, 63, 42, 30, 120, 24, 48, 96, 90, 60, 33, 40, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 -0.23", "10 0.52", "12 0.66", "2 -0.23", "26 0.5", "3 -0.65", "4 -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 { 6, 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 { "8", "1 1 hydrophobe", "1 11 hydrophobe", "1 2 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 1 2 10 hydrophobe", "3 3 4 12 anion", "5 5 6 7 8 9 hydrophobe" } } }, count { heavy-atom 12, 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 } } }