PC-Compounds ::= { { id { id cid 51409435 }, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, element { s, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 8, 12, 14, 23, 11, 17, 24, 27, 10, 11, 13, 17, 22, 38, 9, 14, 28, 11, 29, 30, 12, 15, 16, 17, 31, 32, 18, 19, 33, 20, 34, 21, 35, 20, 36, 37, 23, 39, 24, 40, 41, 42, 25, 26, 43, 27, 44, 45 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 1, top 14, bottom 9, below 28, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -15838, 10, -4 }, { -41142, 10, -4 }, { -14544, 10, -4 }, { 19495, 10, -4 }, { 33243, 10, -4 }, { -1122, 10, -4 }, { 33025, 10, -4 }, { -29593, 10, -4 }, { -25855, 10, -4 }, { 419, 10, -4 }, { -13374, 10, -4 }, { -6339, 10, -4 }, { 10777, 10, -4 }, { -41975, 10, -4 }, { 9224, 10, -4 }, { -4441, 10, -4 }, { 2137, 10, -3 }, { -54381, 10, -4 }, { 10927, 10, -4 }, { 4035, 10, -4 }, { -61637, 10, -4 }, { 44605, 10, -4 }, { -53148, 10, -4 }, { 43882, 10, -4 }, { 51955, 10, -4 }, { 4589, 10, -3 }, { 3454, 10, -3 }, { -31981, 10, -4 }, { -24791, 10, -4 }, { -34046, 10, -4 }, { 8502, 10, -4 }, { 14129, 10, -4 }, { 14597, 10, -4 }, { -9424, 10, -4 }, { -57789, 10, -4 }, { 1762, 10, -3 }, { 5395, 10, -4 }, { 33573, 10, -4 }, { -71784, 10, -4 }, { 45425, 10, -4 }, { 53422, 10, -4 }, { -54084, 10, -4 }, { 61073, 10, -4 }, { 4935, 10, -3 }, { 26743, 10, -4 } }, y { { 283, 10, -3 }, { 11842, 10, -4 }, { -34761, 10, -4 }, { -20242, 10, -4 }, { 7898, 10, -4 }, { -16564, 10, -4 }, { -1664, 10, -3 }, { -6836, 10, -4 }, { -14414, 10, -4 }, { -2404, 10, -4 }, { -22863, 10, -4 }, { 7082, 10, -4 }, { -24915, 10, -4 }, { 1787, 10, -4 }, { 2282, 10, -4 }, { 20808, 10, -4 }, { -20576, 10, -4 }, { 1663, 10, -4 }, { 15939, 10, -4 }, { 25199, 10, -4 }, { 12325, 10, -4 }, { -11563, 10, -4 }, { 18205, 10, -4 }, { 3297, 10, -4 }, { 13725, 10, -4 }, { 25487, 10, -4 }, { 21409, 10, -4 }, { -14309, 10, -4 }, { -7802, 10, -4 }, { -21219, 10, -4 }, { -35401, 10, -4 }, { -2474, 10, -3 }, { -4518, 10, -4 }, { 28271, 10, -4 }, { -5239, 10, -4 }, { 19316, 10, -4 }, { 35831, 10, -4 }, { -17105, 10, -4 }, { 15347, 10, -4 }, { -16532, 10, -4 }, { -14152, 10, -4 }, { 26552, 10, -4 }, { 12968, 10, -4 }, { 35664, 10, -4 }, { 26604, 10, -4 } }, z { { 14431, 10, -4 }, { -3627, 10, -4 }, { -716, 10, -4 }, { 14138, 10, -4 }, { 11705, 10, -4 }, { -6321, 10, -4 }, { -4414, 10, -4 }, { 7123, 10, -4 }, { -5605, 10, -4 }, { -8144, 10, -4 }, { -3771, 10, -4 }, { -159, 10, -4 }, { -7903, 10, -4 }, { 5478, 10, -4 }, { -18082, 10, -4 }, { -2529, 10, -4 }, { 2002, 10, -4 }, { 1142, 10, -3 }, { -20391, 10, -4 }, { -12673, 10, -4 }, { 559, 10, -3 }, { 2589, 10, -4 }, { -3497, 10, -4 }, { 4609, 10, -4 }, { 699, 10, -4 }, { 5715, 10, -4 }, { 12333, 10, -4 }, { 14807, 10, -4 }, { -14289, 10, -4 }, { -8309, 10, -4 }, { -5679, 10, -4 }, { -18313, 10, -4 }, { -24627, 10, -4 }, { 3628, 10, -4 }, { 19003, 10, -4 }, { -2825, 10, -3 }, { -14407, 10, -4 }, { -14544, 10, -4 }, { 7742, 10, -4 }, { 12316, 10, -4 }, { -3361, 10, -4 }, { -10289, 10, -4 }, { -5051, 10, -4 }, { 4636, 10, -4 }, { 17709, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0310721B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 672548, 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 { 45683, 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 { "10006869 2 18116983399688784882", "10165383 225 18411703206081344120", "12011746 2 18341901740582340014", "12422481 6 18040712550292559405", "12633257 1 18341884183019999186", "13140716 1 18119253006542595381", "13583140 156 17772465943809444049", "14020679 6 17531534298678682337", "14170010 4 18260834778758701213", "14178342 30 18191589867807030167", "14787075 74 17989480801985783483", "14790565 3 18412824706965287869", "14840074 17 18187649136728961180", "15840311 113 17914908543668024169", "1813 80 16877660166921903260", "18785283 64 17314246616354423317", "19784866 140 9511463307990794111", "20642791 178 17970638612886364212", "21033648 29 18340756079478754145", "21304253 335 18409173190511353485", "21859007 373 17386838427732299149", "22182313 1 18042679516475398533", "23227448 37 18342453776749821786", "23559900 14 17846227626673588990", "34934 24 18408885143939364935", "350125 39 18410008807027946518", "394222 165 16807887448530574452", "4340502 62 18272096006693426149", "445580 13 18341617001077381377", "7064713 232 18267857470999277600" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52606, 10, -2 }, { 1131, 10, -2 }, { 328, 10, -2 }, { 142, 10, -2 }, { 654, 10, -2 }, { 118, 10, -2 }, { -26, 10, -2 }, { -615, 10, -2 }, { 401, 10, -2 }, { -142, 10, -2 }, { -37, 10, -2 }, { -32, 10, -2 }, { -42, 10, -2 }, { 33, 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 { 1128828, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2905, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 106, 76, 77, 4, 45, 55, 39, 17, 60, 35, 66, 127, 89, 105, 5, 47, 108, 121, 83, 101, 72, 91, 88, 6, 37, 98, 56, 74, 14, 43, 30, 111, 57, 123, 38, 124, 119, 63, 11, 96, 93, 87, 59, 70, 40, 118, 69, 46, 99, 36, 79, 27, 107, 81, 13, 92, 120, 32, 54, 125, 110, 100, 24, 68, 19, 114, 58, 41, 103, 113, 31, 28, 71, 86, 90, 15, 64, 25, 109, 44, 2, 128, 33, 117, 122, 29, 23, 115, 102, 95, 112, 3, 65, 61, 42, 9, 10, 53, 12, 84, 49, 18, 94, 16, 52, 104, 22, 85, 75, 26, 97, 82, 62, 20, 50, 73, 126, 51, 116, 21, 67, 34, 8, 48, 78, 7, 80 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.33", "10 0.12", "11 0.57", "12 0.1", "13 0.36", "14 -0.04", "15 -0.15", "16 -0.15", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 0.48", "23 -0.01", "24 -0.04", "25 -0.15", "26 -0.15", "27 -0.01", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.28", "6 -0.48", "7 -0.73", "8 0.41", "9 0.06" } }, { 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 { 68, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 2 14 18 21 23 rings", "5 5 24 25 26 27 rings", "6 10 12 15 16 19 20 rings", "7 1 6 8 9 10 11 12 rings" } } }, count { heavy-atom 27, 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 4 } } }