PC-Compounds ::= { { id { id cid 67246728 }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, element { s, o, o, o, n, n, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 2, 3, 5, 15, 14, 8, 12, 14, 18, 41, 25, 31, 10, 13, 33, 11, 12, 14, 34, 11, 35, 36, 37, 38, 39, 40, 16, 17, 21, 22, 19, 42, 20, 43, 24, 25, 44, 23, 45, 23, 46, 26, 47, 27, 48, 49, 50, 51, 52, 29, 28, 53, 28, 54, 55, 30, 56, 32, 57, 32, 58, 59 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 13, below 33, parity any, type tetrahedral }, tetrahedral { center 9, above 11, top 12, bottom 14, below 34, parity any, type tetrahedral }, tetrahedral { center 18, above 6, top 24, bottom 25, below 44, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 21984, 10, -4 }, { 17605, 10, -4 }, { 22809, 10, -4 }, { -12371, 10, -4 }, { 12532, 10, -4 }, { -24135, 10, -4 }, { -39304, 10, -4 }, { 13644, 10, -4 }, { -456, 10, -4 }, { 9776, 10, -4 }, { -2274, 10, -4 }, { 11938, 10, -4 }, { 571, 10, -3 }, { -12802, 10, -4 }, { 37669, 10, -4 }, { -6523, 10, -4 }, { 10661, 10, -4 }, { -37253, 10, -4 }, { -13807, 10, -4 }, { 3379, 10, -4 }, { 46379, 10, -4 }, { 41348, 10, -4 }, { -8854, 10, -4 }, { -37572, 10, -4 }, { -41776, 10, -4 }, { 5877, 10, -3 }, { 53738, 10, -4 }, { 62449, 10, -4 }, { -48078, 10, -4 }, { -52099, 10, -4 }, { -43356, 10, -4 }, { -49729, 10, -4 }, { 24163, 10, -4 }, { 642, 10, -4 }, { 7901, 10, -4 }, { 18298, 10, -4 }, { -11248, 10, -4 }, { -3769, 10, -4 }, { 11699, 10, -4 }, { 20911, 10, -4 }, { -23301, 10, -4 }, { -10645, 10, -4 }, { 20171, 10, -4 }, { -44093, 10, -4 }, { -23335, 10, -4 }, { 7232, 10, -4 }, { 43778, 10, -4 }, { 34737, 10, -4 }, { -14527, 10, -4 }, { -30856, 10, -4 }, { -47684, 10, -4 }, { -34601, 10, -4 }, { 65559, 10, -4 }, { 56604, 10, -4 }, { 72097, 10, -4 }, { -49858, 10, -4 }, { -57054, 10, -4 }, { -41265, 10, -4 }, { -52763, 10, -4 } }, y { { -195, 10, -4 }, { -9977, 10, -4 }, { 13835, 10, -4 }, { -18472, 10, -4 }, { -1906, 10, -4 }, { -20637, 10, -4 }, { -11366, 10, -4 }, { 917, 10, -3 }, { -16878, 10, -4 }, { 4347, 10, -4 }, { -5029, 10, -4 }, { -15589, 10, -4 }, { 21526, 10, -4 }, { -18647, 10, -4 }, { -5306, 10, -4 }, { 20164, 10, -4 }, { 34228, 10, -4 }, { -22819, 10, -4 }, { 31501, 10, -4 }, { 45567, 10, -4 }, { 409, 10, -3 }, { -18749, 10, -4 }, { 44202, 10, -4 }, { -35831, 10, -4 }, { -10903, 10, -4 }, { 45, 10, -4 }, { -22796, 10, -4 }, { -134, 10, -2 }, { -325, 10, -4 }, { 10475, 10, -4 }, { -691, 10, -4 }, { 10366, 10, -4 }, { 12131, 10, -4 }, { -26092, 10, -4 }, { 12816, 10, -4 }, { -1063, 10, -4 }, { 82, 10, -3 }, { -8818, 10, -4 }, { -23177, 10, -4 }, { -17425, 10, -4 }, { -20932, 10, -4 }, { 10405, 10, -4 }, { 35429, 10, -4 }, { -24053, 10, -4 }, { 30444, 10, -4 }, { 55456, 10, -4 }, { 14625, 10, -4 }, { -26249, 10, -4 }, { 53029, 10, -4 }, { -35785, 10, -4 }, { -37852, 10, -4 }, { -44274, 10, -4 }, { 7362, 10, -4 }, { -33263, 10, -4 }, { -16551, 10, -4 }, { -316, 10, -4 }, { 18967, 10, -4 }, { -1262, 10, -4 }, { 18681, 10, -4 } }, z { { 14238, 10, -4 }, { 23912, 10, -4 }, { 17544, 10, -4 }, { 6016, 10, -4 }, { 49, 10, -4 }, { -13956, 10, -4 }, { 13147, 10, -4 }, { -10094, 10, -4 }, { -14655, 10, -4 }, { -24204, 10, -4 }, { -24236, 10, -4 }, { -577, 10, -3 }, { -617, 10, -3 }, { -6257, 10, -4 }, { 8004, 10, -4 }, { 391, 10, -4 }, { -9125, 10, -4 }, { -8299, 10, -4 }, { 3994, 10, -4 }, { -5521, 10, -4 }, { 2491, 10, -4 }, { 855, 10, -3 }, { 1039, 10, -4 }, { -309, 10, -4 }, { -136, 10, -4 }, { -2477, 10, -4 }, { 3584, 10, -4 }, { -193, 10, -3 }, { -6489, 10, -4 }, { 129, 10, -3 }, { 20384, 10, -4 }, { 14992, 10, -4 }, { -10778, 10, -4 }, { -20538, 10, -4 }, { -30921, 10, -4 }, { -28542, 10, -4 }, { -21879, 10, -4 }, { -34425, 10, -4 }, { 2124, 10, -4 }, { -11793, 10, -4 }, { -24075, 10, -4 }, { 2766, 10, -4 }, { -14244, 10, -4 }, { -16792, 10, -4 }, { 9094, 10, -4 }, { -7825, 10, -4 }, { 2012, 10, -4 }, { 12795, 10, -4 }, { 3844, 10, -4 }, { 8338, 10, -4 }, { 3406, 10, -4 }, { -6636, 10, -4 }, { -6757, 10, -4 }, { 4007, 10, -4 }, { -5795, 10, -4 }, { -17189, 10, -4 }, { -3315, 10, -4 }, { 31015, 10, -4 }, { 21248, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04021A8800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 747432, 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 { 45693, 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 18048584933515002895", "10764073 3 17559402353256519358", "10940486 97 17985825063152197190", "11672396 43 18060135483954856895", "12156800 1 18051720783632420476", "12166972 35 18200865301334458795", "12422481 6 17989211404251368086", "12633257 1 17775848995058729339", "12788726 201 18261386690366396138", "13009979 54 18058456567868073275", "14117953 113 18341051801394780877", "14790565 3 17688590885107618668", "14856354 85 18411422816945616894", "14955137 171 18335147521888239899", "15238133 3 18260841371269406151", "15276724 80 18412822470147397292", "15328829 1 17823723926730285140", "15775530 1 17626673700059118134", "17492 89 18050846916823228115", "17980427 23 17846785134918938717", "19315092 285 16816815603345103363", "20600515 1 18272100395838961181", "20739085 24 18341608278346547076", "21033648 29 17632283623032493603", "2132832 1 17842540010924417247", "21796203 349 17976581361391647713", "22950370 63 18408318908858526614", "3052486 1 18265629679409302924", "345986 75 17969482867051100866", "35225 105 17538249897037814881", "3552219 110 17822307760201871700", "3737641 26 17750227024374497722", "46939830 39 18131357405673193816", "513202 73 18193562155834527202", "5895379 119 17987536938432094753", "59444896 2 17981084991426758024", "5951187 136 13680711143412568065", "6009941 240 17168424861894101415", "6328613 192 18272653480484352576" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62984, 10, -2 }, { 1155, 10, -2 }, { 458, 10, -2 }, { 185, 10, -2 }, { 466, 10, -2 }, { 493, 10, -2 }, { -7, 10, -2 }, { -707, 10, -2 }, { 372, 10, -2 }, { -203, 10, -2 }, { -71, 10, -2 }, { -38, 10, -2 }, { -26, 10, -2 }, { -111, 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 { 1341412, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3492, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 38, 210, 128, 162, 175, 232, 135, 81, 62, 242, 100, 109, 90, 184, 49, 16, 103, 209, 84, 150, 92, 19, 96, 241, 98, 124, 143, 87, 133, 223, 37, 192, 201, 130, 216, 200, 140, 105, 72, 68, 108, 123, 220, 35, 211, 59, 239, 65, 157, 69, 63, 115, 60, 158, 33, 136, 198, 196, 190, 137, 214, 23, 132, 197, 207, 167, 218, 194, 191, 173, 188, 88, 102, 146, 168, 46, 237, 55, 31, 85, 32, 131, 244, 41, 138, 29, 53, 156, 6, 154, 172, 243, 234, 89, 66, 159, 238, 50, 145, 48, 169, 43, 245, 2, 13, 122, 125, 229, 22, 111, 120, 178, 10, 39, 164, 183, 77, 160, 118, 199, 80, 170, 240, 27, 94, 18, 186, 51, 119, 86, 44, 230, 176, 171, 153, 134, 4, 114, 193, 93, 15, 78, 70, 17, 82, 228, 233, 57, 185, 52, 212, 126, 179, 139, 61, 30, 64, 26, 187, 227, 97, 189, 231, 9, 219, 221, 224, 76, 208, 127, 142, 121, 107, 79, 235, 21, 148, 155, 165, 215, 213, 110, 117, 99, 206, 7, 152, 73, 151, 113, 14, 204, 147, 217, 36, 104, 58, 236, 101, 8, 67, 45, 181, 149, 112, 166, 106, 20, 25, 40, 54, 225, 129, 202, 83, 203, 116, 195, 141, 177, 226, 182, 180, 91, 3, 222, 205, 5, 161, 34, 163, 75, 56, 74, 95, 174, 24, 11, 144, 28, 42, 12, 71, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 1.45", "12 0.36", "13 -0.14", "14 0.57", "15 -0.01", "16 -0.15", "17 -0.15", "18 0.44", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "25 0.17", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.16", "32 -0.15", "4 -0.57", "41 0.37", "42 0.15", "43 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.85", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "7 -0.62", "8 0.5", "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 { 82, 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 6 donor", "1 7 acceptor", "6 13 16 17 19 20 23 rings", "6 15 21 22 26 27 28 rings", "6 5 8 9 10 11 12 rings", "6 7 25 29 30 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }