PC-Compounds ::= { { id { id cid 25137841 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, o, n, 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, 1, 1, 1, 2, 3, 4, 4, 5, 5, 6, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 20 }, aid2 { 2, 3, 6, 7, 14, 17, 13, 19, 15, 20, 31, 18, 34, 18, 19, 20, 16, 29, 30, 14, 15, 21, 22, 23, 24, 25, 17, 18, 26, 27, 28, 32, 33 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 4, top 14, bottom 15, below 21, parity any, type tetrahedral }, tetrahedral { center 16, above 12, top 17, bottom 18, below 26, parity clockwise, 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 }, conformers { { x { { -2701, 10, -4 }, { 8295, 10, -4 }, { -15109, 10, -4 }, { 30227, 10, -4 }, { 7415, 10, -4 }, { -8069, 10, -4 }, { 2475, 10, -4 }, { -18967, 10, -4 }, { -29391, 10, -4 }, { 47202, 10, -4 }, { 1844, 10, -4 }, { -41271, 10, -4 }, { 24395, 10, -4 }, { 1445, 10, -3 }, { 17551, 10, -4 }, { -32352, 10, -4 }, { -20907, 10, -4 }, { -27029, 10, -4 }, { 41546, 10, -4 }, { 398, 10, -4 }, { 3204, 10, -3 }, { 6839, 10, -4 }, { 19622, 10, -4 }, { 13149, 10, -4 }, { 24899, 10, -4 }, { -381, 10, -2 }, { -24641, 10, -4 }, { -13235, 10, -4 }, { -49227, 10, -4 }, { -45141, 10, -4 }, { -2724, 10, -4 }, { 45035, 10, -4 }, { -7077, 10, -4 }, { -15354, 10, -4 } }, y { { -25655, 10, -4 }, { -14154, 10, -4 }, { -17887, 10, -4 }, { 9368, 10, -4 }, { 19662, 10, -4 }, { -29559, 10, -4 }, { -37317, 10, -4 }, { 779, 10, -4 }, { 19716, 10, -4 }, { -6353, 10, -4 }, { 3315, 10, -3 }, { 6883, 10, -4 }, { 2742, 10, -4 }, { -7645, 10, -4 }, { 13267, 10, -4 }, { -1189, 10, -4 }, { -6648, 10, -4 }, { 7798, 10, -4 }, { 3664, 10, -4 }, { 29378, 10, -4 }, { -206, 10, -3 }, { -3091, 10, -4 }, { -1513, 10, -3 }, { 8747, 10, -4 }, { 20824, 10, -4 }, { -9262, 10, -4 }, { -10074, 10, -4 }, { 95, 10, -3 }, { 10006, 10, -4 }, { 1125, 10, -4 }, { -35648, 10, -4 }, { 9632, 10, -4 }, { 33485, 10, -4 }, { 6418, 10, -4 } }, z { { -5519, 10, -4 }, { -8545, 10, -4 }, { 1319, 10, -4 }, { 8624, 10, -4 }, { -356, 10, -3 }, { -20281, 10, -4 }, { 2402, 10, -4 }, { 22657, 10, -4 }, { 15654, 10, -4 }, { 9421, 10, -4 }, { -21533, 10, -4 }, { -5037, 10, -4 }, { -262, 10, -3 }, { 2437, 10, -4 }, { -11245, 10, -4 }, { 3272, 10, -4 }, { -522, 10, -3 }, { 14268, 10, -4 }, { 13514, 10, -4 }, { -1001, 10, -3 }, { -8866, 10, -4 }, { 8865, 10, -4 }, { 8545, 10, -4 }, { -20207, 10, -4 }, { -14277, 10, -4 }, { 7952, 10, -4 }, { -14934, 10, -4 }, { -6986, 10, -4 }, { 521, 10, -4 }, { -12506, 10, -4 }, { -2581, 10, -3 }, { 22081, 10, -4 }, { -305, 10, -3 }, { 29824, 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 "017F92B100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 86197, 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 { 45743, 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 { "10382601 240 18122640356885787226", "11370993 70 18060132107244878809", "12633257 1 17677922117650395041", "13965767 371 18196943158089000273", "14178342 30 18340784654075015561", "192875 21 18339071722206398839", "19930374 2 18190736445141881092", "21524375 3 18272652337580440147", "23419403 2 16831735529193368867", "23598288 3 17624421169848011951", "2748010 2 17976815385816792540", "3286 77 17023468688909121771", "4175511 71 18114742754358802708", "539174 4 17768838388998815193", "6992083 37 18337105778157074562" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35177, 10, -2 }, { 629, 10, -2 }, { 376, 10, -2 }, { 178, 10, -2 }, { 274, 10, -2 }, { 92, 10, -2 }, { -9, 10, -2 }, { -133, 10, -2 }, { -343, 10, -2 }, { -56, 10, -2 }, { 216, 10, -2 }, { -35, 10, -2 }, { -65, 10, -2 }, { -103, 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 { 670405, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2145, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 57, 152, 18, 23, 118, 11, 19, 37, 4, 137, 53, 92, 25, 117, 97, 56, 94, 42, 107, 61, 154, 34, 114, 111, 163, 72, 104, 151, 144, 8, 127, 71, 123, 21, 68, 20, 119, 120, 91, 43, 160, 82, 102, 3, 65, 101, 39, 74, 75, 129, 162, 70, 58, 47, 35, 24, 50, 59, 16, 128, 52, 93, 147, 121, 86, 76, 89, 54, 139, 33, 142, 81, 83, 64, 115, 5, 156, 44, 13, 132, 80, 98, 155, 141, 153, 29, 46, 145, 126, 135, 78, 14, 73, 31, 27, 85, 150, 79, 7, 32, 6, 66, 99, 12, 40, 125, 95, 69, 90, 88, 100, 116, 138, 67, 108, 48, 110, 130, 49, 157, 106, 143, 159, 134, 30, 161, 140, 28, 87, 41, 158, 149, 51, 148, 10, 38, 9, 36, 22, 63, 103, 62, 96, 112, 105, 122, 26, 133, 131, 77, 2, 109, 136, 17, 60, 45, 15, 146, 84, 113, 124, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 1.51", "10 -0.57", "11 -0.57", "12 -0.99", "13 0.28", "14 0.28", "15 0.28", "16 0.33", "17 0.28", "18 0.66", "19 0.66", "2 -0.55", "20 0.66", "29 0.36", "3 -0.55", "30 0.36", "31 0.5", "32 0.06", "33 0.06", "34 0.5", "4 -0.43", "5 -0.43", "6 -0.77", "7 -0.7", "8 -0.65", "9 -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 { 12, 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 { "9", "1 10 acceptor", "1 11 acceptor", "1 12 cation", "1 12 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 8 9 18 anion" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }