PC-Compounds ::= { { id { id cid 23280599 }, 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, 34, 35 }, element { cl, cl, p, p, o, o, o, o, o, o, 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, 3, 4, 4, 4, 5, 6, 7, 8, 9, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21 }, aid2 { 13, 19, 6, 7, 10, 11, 5, 8, 9, 11, 20, 21, 15, 16, 12, 22, 13, 14, 17, 18, 23, 16, 24, 25, 26, 27, 19, 28, 19, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 5, bottom 12, below 22, parity any, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { 12499, 10, -4 }, { 54353, 10, -4 }, { -6402, 10, -4 }, { -15702, 10, -4 }, { -11471, 10, -4 }, { -21798, 10, -4 }, { 2247, 10, -4 }, { -27969, 10, -4 }, { -25061, 10, -4 }, { -346, 10, -3 }, { -287, 10, -3 }, { 11527, 10, -4 }, { 19137, 10, -4 }, { 17162, 10, -4 }, { -40261, 10, -4 }, { -3849, 10, -3 }, { 32383, 10, -4 }, { 30408, 10, -4 }, { 38018, 10, -4 }, { -26012, 10, -4 }, { 1761, 10, -4 }, { -6339, 10, -4 }, { 11396, 10, -4 }, { -41717, 10, -4 }, { -48626, 10, -4 }, { -3958, 10, -3 }, { -45499, 10, -4 }, { 38334, 10, -4 }, { 34655, 10, -4 }, { -18434, 10, -4 }, { -28201, 10, -4 }, { -35153, 10, -4 }, { -856, 10, -3 }, { 6024, 10, -4 }, { 7641, 10, -4 } }, y { { 3052, 10, -4 }, { 15086, 10, -4 }, { -18986, 10, -4 }, { 19849, 10, -4 }, { 5886, 10, -4 }, { -22262, 10, -4 }, { -29285, 10, -4 }, { 14174, 10, -4 }, { 2575, 10, -3 }, { -19798, 10, -4 }, { -2897, 10, -4 }, { 1644, 10, -4 }, { 4517, 10, -4 }, { 2922, 10, -4 }, { 19823, 10, -4 }, { 21172, 10, -4 }, { 8668, 10, -4 }, { 7073, 10, -4 }, { 9946, 10, -4 }, { -23238, 10, -4 }, { -43096, 10, -4 }, { -3672, 10, -4 }, { 954, 10, -4 }, { 29545, 10, -4 }, { 13274, 10, -4 }, { 11543, 10, -4 }, { 28337, 10, -4 }, { 10917, 10, -4 }, { 8072, 10, -4 }, { -28044, 10, -4 }, { -13274, 10, -4 }, { -29219, 10, -4 }, { -46682, 10, -4 }, { -44784, 10, -4 }, { -48583, 10, -4 } }, z { { 27791, 10, -4 }, { -383, 10, -3 }, { -577, 10, -3 }, { 1334, 10, -4 }, { -5689, 10, -4 }, { -1987, 10, -4 }, { 3279, 10, -4 }, { 10473, 10, -4 }, { -10663, 10, -4 }, { -20481, 10, -4 }, { 1636, 10, -4 }, { 592, 10, -4 }, { 11923, 10, -4 }, { -12104, 10, -4 }, { 5914, 10, -4 }, { -9013, 10, -4 }, { 10559, 10, -4 }, { -13467, 10, -4 }, { -2137, 10, -4 }, { 11501, 10, -4 }, { 139, 10, -4 }, { 11969, 10, -4 }, { -21087, 10, -4 }, { 10783, 10, -4 }, { 8515, 10, -4 }, { -14154, 10, -4 }, { -13394, 10, -4 }, { 19385, 10, -4 }, { -23423, 10, -4 }, { 17727, 10, -4 }, { 15393, 10, -4 }, { 11854, 10, -4 }, { 406, 10, -4 }, { -9783, 10, -4 }, { 7535, 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 "01633BD700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 39085, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 15223, 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 { "12532896 13 18413109459265880734", "12716301 132 18271230720611233354", "12788726 201 17900842735609277734", "13140716 1 18337677403849858634", "13294875 104 17843943880692345106", "13681431 1 17262718776849049759", "16752209 62 18265879423357430455", "16945 1 18195818594033277558", "17357779 13 17914883469321363215", "204376 136 18409730621242284893", "20510252 161 18268713977039118075", "20600515 1 17401165329611735475", "21524375 3 18200305520407434797", "21756936 100 16952279696779299404", "2255824 54 17764589816102803637", "23402539 116 18197498643284110159", "23419403 2 17482880784854356167", "23526113 38 17489032556875365796", "23557571 272 18128547157474768212", "23559900 14 17540810595516421997", "23598288 3 17971207047206716246", "23598291 2 17677312966833750226", "23598294 1 18335692901278016688", "25 1 17703512090887364724", "298252 57 18335426746703098656", "3759504 43 18410294718067693940", "458136 41 18268435629178589001", "633830 44 17916313727332434997", "6442390 28 18341058475245976619", "81228 2 17983561177094266319" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40839, 10, -2 }, { 723, 10, -2 }, { 39, 10, -1 }, { 172, 10, -2 }, { 453, 10, -2 }, { 436, 10, -2 }, { -74, 10, -2 }, { -672, 10, -2 }, { 56, 10, -2 }, { -379, 10, -2 }, { 48, 10, -2 }, { 5, 10, -1 }, { -4, 10, -2 }, { 31, 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 { 794552, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2496, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 104, 31, 77, 46, 99, 118, 105, 55, 84, 44, 47, 109, 107, 57, 53, 56, 81, 103, 11, 97, 66, 23, 100, 17, 80, 101, 78, 32, 28, 112, 18, 9, 62, 65, 114, 42, 58, 115, 92, 88, 19, 50, 85, 40, 79, 72, 76, 73, 21, 71, 8, 98, 20, 6, 38, 116, 13, 83, 106, 108, 74, 96, 82, 2, 93, 27, 54, 3, 59, 69, 95, 14, 52, 117, 61, 86, 102, 75, 60, 49, 25, 113, 94, 33, 41, 87, 16, 26, 10, 91, 111, 67, 89, 64, 36, 90, 110, 7, 43, 48, 34, 37, 68, 39, 12, 51, 45, 30, 4, 15, 70, 35, 29, 5, 22, 63, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.18", "10 -0.7", "11 0.42", "12 -0.14", "13 0.18", "14 -0.15", "15 0.28", "16 0.28", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.18", "20 0.28", "21 0.28", "23 0.15", "28 0.15", "29 0.15", "3 1.24", "4 0.3", "5 -0.38", "6 -0.55", "7 -0.55", "8 -0.38", "9 -0.38" } }, { 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 { 7, 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 { "3", "1 10 acceptor", "5 4 8 9 15 16 rings", "6 12 13 14 17 18 19 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }