PC-Compounds ::= { { id { id cid 2576 }, 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 }, element { o, o, o, o, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 17, 17, 17, 18, 18, 18 }, aid2 { 9, 14, 10, 16, 14, 16, 14, 15, 34, 16, 41, 42, 8, 9, 10, 11, 12, 19, 20, 21, 22, 23, 24, 25, 26, 27, 13, 28, 29, 30, 31, 32, 17, 18, 33, 35, 36, 37, 38, 39, 40 }, order { single, single, single, 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, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 11, 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, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 7138, 10, -4 }, { -23001, 10, -4 }, { 21598, 10, -4 }, { -29298, 10, -4 }, { 28551, 10, -4 }, { -28412, 10, -4 }, { -16628, 10, -4 }, { -15139, 10, -4 }, { -3356, 10, -4 }, { -21267, 10, -4 }, { -27441, 10, -4 }, { -11611, 10, -4 }, { -10942, 10, -4 }, { 19357, 10, -4 }, { 42365, 10, -4 }, { -27092, 10, -4 }, { 43895, 10, -4 }, { 51283, 10, -4 }, { -7551, 10, -4 }, { -24577, 10, -4 }, { -4689, 10, -4 }, { -41, 10, -3 }, { -13872, 10, -4 }, { -30797, 10, -4 }, { -29278, 10, -4 }, { -2451, 10, -3 }, { -36953, 10, -4 }, { -1934, 10, -4 }, { -191, 10, -2 }, { -3325, 10, -4 }, { -2057, 10, -3 }, { -8384, 10, -4 }, { 45379, 10, -4 }, { 25257, 10, -4 }, { 40782, 10, -4 }, { 37717, 10, -4 }, { 543, 10, -2 }, { 48626, 10, -4 }, { 5025, 10, -3 }, { 61812, 10, -4 }, { -26467, 10, -4 }, { -31373, 10, -4 } }, y { { -3398, 10, -4 }, { 14456, 10, -4 }, { 155, 10, -4 }, { 26525, 10, -4 }, { 1975, 10, -4 }, { 36255, 10, -4 }, { -935, 10, -3 }, { -21605, 10, -4 }, { -6056, 10, -4 }, { 2875, 10, -4 }, { -12006, 10, -4 }, { -34877, 10, -4 }, { -46246, 10, -4 }, { -362, 10, -4 }, { 5421, 10, -4 }, { 25777, 10, -4 }, { 20514, 10, -4 }, { -53, 10, -4 }, { -19396, 10, -4 }, { -22964, 10, -4 }, { 2713, 10, -4 }, { -14419, 10, -4 }, { 5039, 10, -4 }, { 549, 10, -4 }, { -3169, 10, -4 }, { -20043, 10, -4 }, { -14838, 10, -4 }, { -34114, 10, -4 }, { -37474, 10, -4 }, { -4428, 10, -3 }, { -47601, 10, -4 }, { -5563, 10, -3 }, { 797, 10, -4 }, { 1672, 10, -4 }, { 25663, 10, -4 }, { 24358, 10, -4 }, { 23224, 10, -4 }, { 4222, 10, -4 }, { -10931, 10, -4 }, { 2218, 10, -4 }, { 35137, 10, -4 }, { 45436, 10, -4 } }, z { { 876, 10, -4 }, { 2513, 10, -4 }, { 18362, 10, -4 }, { -16053, 10, -4 }, { -3696, 10, -4 }, { 4762, 10, -4 }, { 2831, 10, -4 }, { -6668, 10, -4 }, { 10078, 10, -4 }, { -5536, 10, -4 }, { 13494, 10, -4 }, { 151, 10, -4 }, { -9955, 10, -4 }, { 6314, 10, -4 }, { -125, 10, -3 }, { -4011, 10, -4 }, { 114, 10, -4 }, { -12326, 10, -4 }, { -14289, 10, -4 }, { -12124, 10, -4 }, { 16544, 10, -4 }, { 16534, 10, -4 }, { -13352, 10, -4 }, { -10469, 10, -4 }, { 19708, 10, -4 }, { 20327, 10, -4 }, { 885, 10, -3 }, { 5213, 10, -4 }, { 7695, 10, -4 }, { -17567, 10, -4 }, { -14985, 10, -4 }, { -4935, 10, -4 }, { 8228, 10, -4 }, { -133, 10, -2 }, { -9044, 10, -4 }, { 8303, 10, -4 }, { 2184, 10, -4 }, { -22058, 10, -4 }, { -13115, 10, -4 }, { -1036, 10, -3 }, { 14655, 10, -4 }, { 1623, 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 "00000A1000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 278481, 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 { 35522, 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 18337118981224172130", "10803635 8 18340500980486876414", "11045515 52 17758386757782470575", "12173636 292 18410852148750646413", "12500047 106 18412262818433382190", "12788726 201 18190445229226959115", "14251751 93 18409168839978897414", "14508225 48 17838325638294256407", "15534591 1 18040436568372921696", "1741750 31 18336542716339591312", "18186145 218 18130801096276456322", "18785283 64 17905333918528679403", "20600515 1 17840330013911320199", "20645477 56 18412271648580103136", "21524375 3 18046046191236351641", "22182937 141 18336553732925879041", "23419403 2 17268956448464036479", "23557571 272 18052802926122183656", "23559900 14 18130791132268944626", "23598291 2 17895461545378054586", "3057174 1 18124019153267988823", "458136 41 18053106112454156513", "531348 171 18336274492223121126", "57210444 14 18269563732192807342", "6049 1 17916862572881697400", "7615 1 17677868250217742202", "81228 2 17983561185985479171" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33699, 10, -2 }, { 797, 10, -2 }, { 473, 10, -2 }, { 127, 10, -2 }, { 1435, 10, -2 }, { 124, 10, -2 }, { -13, 10, -2 }, { -326, 10, -2 }, { 158, 10, -2 }, { -709, 10, -2 }, { 177, 10, -2 }, { -1, 10, -1 }, { 3, 10, -2 }, { 49, 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 { 641351, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2066, 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, 79, 128, 96, 62, 25, 136, 48, 98, 120, 23, 73, 87, 125, 135, 37, 63, 132, 88, 69, 140, 80, 15, 57, 147, 68, 131, 81, 55, 47, 139, 127, 58, 78, 129, 121, 108, 93, 149, 138, 53, 65, 153, 7, 74, 66, 94, 26, 49, 24, 45, 144, 117, 64, 51, 95, 151, 99, 75, 148, 2, 59, 10, 143, 8, 146, 92, 89, 52, 32, 14, 97, 6, 41, 111, 36, 102, 107, 109, 39, 130, 12, 141, 126, 83, 9, 145, 113, 72, 76, 119, 152, 67, 137, 116, 13, 21, 133, 90, 124, 16, 122, 50, 85, 40, 54, 142, 118, 18, 114, 56, 34, 44, 150, 71, 19, 33, 101, 70, 82, 30, 105, 43, 46, 77, 31, 100, 134, 11, 104, 123, 5, 86, 110, 103, 115, 29, 112, 28, 3, 84, 27, 106, 61, 42, 20, 38, 91, 22, 35, 17, 60, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.43", "10 0.28", "14 0.78", "15 0.3", "16 0.78", "2 -0.43", "3 -0.57", "34 0.37", "4 -0.57", "41 0.37", "42 0.37", "5 -0.73", "6 -0.8", "9 0.28" } }, { 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 { 1, 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 11 hydrophobe", "1 13 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "3 15 17 18 hydrophobe" } } }, count { heavy-atom 18, 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 4 } } }