PC-Compound ::= { id { id cid 1900032 }, 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 }, element { cl, cl, s, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 24, 25, 25, 25 }, aid2 { 18, 23, 6, 7, 8, 25, 12, 13, 12, 14, 17, 10, 15, 22, 24, 22, 24, 15, 16, 14, 17, 26, 27, 28, 29, 30, 18, 19, 31, 32, 20, 21, 33, 23, 34, 23, 35, 36, 37, 38, 39, 40 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 5, bottom 15, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 17, bottom 14, below 26, 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 }, conformers { { x { { -9828, 10, -4 }, { -60873, 10, -4 }, { 39717, 10, -4 }, { 2641, 10, -4 }, { -7247, 10, -4 }, { 24733, 10, -4 }, { 46043, 10, -4 }, { 46291, 10, -4 }, { 3935, 10, -4 }, { 4925, 10, -4 }, { 24219, 10, -4 }, { -8689, 10, -4 }, { 8733, 10, -4 }, { 6049, 10, -4 }, { -8454, 10, -4 }, { -21709, 10, -4 }, { 23433, 10, -4 }, { -2301, 10, -3 }, { -32563, 10, -4 }, { -35112, 10, -4 }, { -44663, 10, -4 }, { 15301, 10, -4 }, { -45938, 10, -4 }, { 1746, 10, -3 }, { 34608, 10, -4 }, { 341, 10, -3 }, { 6443, 10, -4 }, { 12938, 10, -4 }, { -16626, 10, -4 }, { -9287, 10, -4 }, { 28281, 10, -4 }, { 28445, 10, -4 }, { -31908, 10, -4 }, { -36124, 10, -4 }, { -53025, 10, -4 }, { 16629, 10, -4 }, { 2181, 10, -3 }, { 43567, 10, -4 }, { 28637, 10, -4 }, { 288, 10, -2 } }, y { { -15689, 10, -4 }, { -22217, 10, -4 }, { -24245, 10, -4 }, { -652, 10, -4 }, { 12921, 10, -4 }, { -18565, 10, -4 }, { -28315, 10, -4 }, { -15456, 10, -4 }, { 27144, 10, -4 }, { 37427, 10, -4 }, { 34053, 10, -4 }, { 7775, 10, -4 }, { -3201, 10, -4 }, { 9529, 10, -4 }, { 19517, 10, -4 }, { 18, 10, -4 }, { -6375, 10, -4 }, { -10687, 10, -4 }, { 3814, 10, -4 }, { -1756, 10, -3 }, { -3057, 10, -4 }, { 25118, 10, -4 }, { -13744, 10, -4 }, { 41312, 10, -4 }, { -38864, 10, -4 }, { -11703, 10, -4 }, { 8081, 10, -4 }, { 17589, 10, -4 }, { 26576, 10, -4 }, { 16158, 10, -4 }, { -7382, 10, -4 }, { 1528, 10, -4 }, { 12179, 10, -4 }, { -25899, 10, -4 }, { 43, 10, -4 }, { 17301, 10, -4 }, { 4969, 10, -3 }, { -44284, 10, -4 }, { -45056, 10, -4 }, { -35931, 10, -4 } }, z { { -17884, 10, -4 }, { -2112, 10, -4 }, { -17, 10, -4 }, { -65, 10, -3 }, { 15682, 10, -4 }, { 3159, 10, -4 }, { 12365, 10, -4 }, { -9475, 10, -4 }, { -6638, 10, -4 }, { 1789, 10, -4 }, { -10027, 10, -4 }, { 229, 10, -3 }, { 12025, 10, -4 }, { 19622, 10, -4 }, { -7489, 10, -4 }, { 949, 10, -4 }, { 10322, 10, -4 }, { -7927, 10, -4 }, { 8872, 10, -4 }, { -8875, 10, -4 }, { 7924, 10, -4 }, { -13634, 10, -4 }, { -95, 10, -3 }, { -641, 10, -4 }, { -8682, 10, -4 }, { 16473, 10, -4 }, { 30456, 10, -4 }, { 17037, 10, -4 }, { -5549, 10, -4 }, { -17897, 10, -4 }, { 2009, 10, -3 }, { 4624, 10, -4 }, { 15775, 10, -4 }, { -15789, 10, -4 }, { 14139, 10, -4 }, { -20979, 10, -4 }, { 46, 10, -2 }, { -1178, 10, -3 }, { -196, 10, -3 }, { -17447, 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 "001CFE0000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 524244, 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 { 48496, 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 { "10190108 129 17255134857312406827", "10554248 39 18267850840234547983", "11045515 52 18042407941472183732", "12107183 9 18269003003544366129", "12553582 1 18335975368260771474", "12714826 92 18054494816956631690", "12788726 201 17609770903394052129", "13009979 54 18130518469858237641", "13149001 5 17676781962367360154", "13533116 47 18267583697278951211", "13955234 65 18194684997729254489", "14178000 29 18410293592717755619", "14713325 29 17690001133349809154", "14863182 85 18054775449992794608", "1813 80 18410291385014959626", "18915476 22 17973178493114525683", "20388580 30 18410574006758318931", "20600515 1 18057050099127751557", "22849341 161 18266477437845863105", "22907989 373 17977662009633023676", "23557571 272 18048015403856164264", "23559900 14 18337944680266075507", "23566358 27 18265897041497933935", "25147074 1 18059306456582025051", "3187 122 18196652891335606374", "38695281 34 17978506769502207732", "4340502 62 17462559830673380219", "4409770 3 17757826728501905389", "469060 322 18267031557062037994", "531348 171 17399527723882895742", "70251023 43 18333446556547499003", "7364860 26 18264486359210033433", "7399639 24 18198886047529670594" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47779, 10, -2 }, { 917, 10, -2 }, { 497, 10, -2 }, { 148, 10, -2 }, { 725, 10, -2 }, { 246, 10, -2 }, { -16, 10, -2 }, { -1071, 10, -2 }, { 0, 10, 0 }, { -715, 10, -2 }, { 143, 10, -2 }, { -42, 10, -2 }, { 6, 10, -2 }, { -112, 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 { 99017, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2771, 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, 59, 100, 174, 16, 136, 163, 71, 28, 142, 84, 93, 155, 5, 123, 80, 2, 177, 92, 150, 101, 130, 103, 169, 64, 41, 148, 171, 164, 99, 43, 90, 114, 159, 51, 124, 56, 14, 154, 153, 61, 95, 106, 30, 76, 167, 37, 162, 98, 129, 115, 157, 85, 127, 62, 78, 128, 57, 138, 4, 147, 86, 104, 117, 21, 53, 49, 107, 48, 65, 83, 165, 109, 82, 158, 170, 143, 156, 32, 22, 18, 102, 89, 70, 10, 67, 144, 25, 9, 118, 178, 88, 47, 87, 152, 133, 141, 151, 132, 110, 24, 172, 79, 35, 29, 113, 55, 17, 20, 63, 135, 58, 52, 54, 46, 23, 11, 168, 60, 27, 139, 44, 116, 121, 131, 125, 6, 105, 50, 40, 137, 13, 119, 175, 69, 77, 3, 7, 122, 33, 140, 42, 74, 73, 26, 31, 91, 146, 45, 112, 36, 68, 72, 8, 19, 12, 160, 97, 96, 81, 126, 39, 166, 161, 38, 145, 75, 94, 149, 134, 108, 34, 111, 173, 120, 15, 66, 176 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "30", "1 -0.18", "10 -0.71", "11 -0.57", "12 0.7", "13 0.28", "14 0.28", "15 0.26", "16 -0.14", "17 0.28", "18 0.18", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.04", "23 0.18", "24 0.37", "25 0.11", "3 1.38", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.56", "5 -0.56", "6 -0.46", "7 -0.65", "8 -0.65", "9 0.31" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "3 10 11 24 cation", "3 9 11 22 cation", "5 4 5 12 13 14 rings", "5 9 10 11 22 24 rings", "6 16 18 19 20 21 23 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }