PC-Compounds ::= { { id { id cid 53384790 }, 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 { cl, cl, s, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 27, 27, 28, 29, 29, 29, 31, 31, 32, 32, 32, 33, 34, 35, 35, 36, 36, 37 }, aid2 { 33, 34, 13, 17, 22, 29, 21, 32, 26, 56, 26, 30, 13, 18, 30, 31, 52, 12, 13, 14, 15, 38, 39, 16, 40, 26, 41, 42, 19, 20, 18, 24, 25, 21, 43, 23, 44, 22, 23, 45, 27, 46, 28, 47, 28, 48, 49, 30, 50, 51, 33, 34, 53, 54, 55, 35, 36, 37, 57, 37, 58, 59 }, order { single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single } }, stereo { planar { left 11, ltop 12, lbottom 13, right 14, rtop 40, rbottom 16, parity opposite, type planar } }, 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 { { -70576, 10, -4 }, { -49294, 10, -4 }, { 43053, 10, -4 }, { -20323, 10, -4 }, { -5099, 10, -4 }, { 84755, 10, -4 }, { 85928, 10, -4 }, { -43351, 10, -4 }, { 29782, 10, -4 }, { -48352, 10, -4 }, { 4354, 10, -3 }, { 58617, 10, -4 }, { 38129, 10, -4 }, { 35717, 10, -4 }, { 64381, 10, -4 }, { 21069, 10, -4 }, { 33248, 10, -4 }, { 26887, 10, -4 }, { 14807, 10, -4 }, { 13429, 10, -4 }, { 903, 10, -4 }, { -6738, 10, -4 }, { -475, 10, -4 }, { 31324, 10, -4 }, { 183, 10, -2 }, { 79334, 10, -4 }, { 22777, 10, -4 }, { 1634, 10, -3 }, { -2771, 10, -3 }, { -40702, 10, -4 }, { -61017, 10, -4 }, { -8674, 10, -4 }, { -71968, 10, -4 }, { -62553, 10, -4 }, { -84455, 10, -4 }, { -7504, 10, -3 }, { -85991, 10, -4 }, { 6152, 10, -3 }, { 63212, 10, -4 }, { 40308, 10, -4 }, { 62325, 10, -4 }, { 60037, 10, -4 }, { 20637, 10, -4 }, { 18171, 10, -4 }, { -6294, 10, -4 }, { 36316, 10, -4 }, { 13218, 10, -4 }, { 21149, 10, -4 }, { 9726, 10, -4 }, { -2993, 10, -3 }, { -2215, 10, -3 }, { -46487, 10, -4 }, { -13574, 10, -4 }, { -15648, 10, -4 }, { 26, 10, -3 }, { 94493, 10, -4 }, { -93093, 10, -4 }, { -76411, 10, -4 }, { -95714, 10, -4 } }, y { { 18056, 10, -4 }, { -18722, 10, -4 }, { -1454, 10, -3 }, { 22234, 10, -4 }, { 8859, 10, -4 }, { 4694, 10, -4 }, { 12701, 10, -4 }, { 11727, 10, -4 }, { -7947, 10, -4 }, { 5326, 10, -4 }, { 10318, 10, -4 }, { 11615, 10, -4 }, { -3435, 10, -4 }, { 21231, 10, -4 }, { 6573, 10, -4 }, { 21473, 10, -4 }, { -26683, 10, -4 }, { -21269, 10, -4 }, { 14996, 10, -4 }, { 28182, 10, -4 }, { 15225, 10, -4 }, { 21934, 10, -4 }, { 28413, 10, -4 }, { -40037, 10, -4 }, { -29535, 10, -4 }, { 8428, 10, -4 }, { -48001, 10, -4 }, { -42839, 10, -4 }, { 16625, 10, -4 }, { 11001, 10, -4 }, { -867, 10, -4 }, { -4813, 10, -4 }, { 4219, 10, -4 }, { -12052, 10, -4 }, { -1879, 10, -4 }, { -18149, 10, -4 }, { -13063, 10, -4 }, { 22128, 10, -4 }, { 6317, 10, -4 }, { 31098, 10, -4 }, { -4098, 10, -4 }, { 12159, 10, -4 }, { 9844, 10, -4 }, { 33284, 10, -4 }, { 33744, 10, -4 }, { -44135, 10, -4 }, { -25602, 10, -4 }, { -58365, 10, -4 }, { -49182, 10, -4 }, { 24494, 10, -4 }, { 85, 10, -2 }, { 9055, 10, -4 }, { -8397, 10, -4 }, { -5851, 10, -4 }, { -1088, 10, -3 }, { 5876, 10, -4 }, { 1957, 10, -4 }, { -26871, 10, -4 }, { -1781, 10, -3 } }, z { { 24163, 10, -4 }, { -10136, 10, -4 }, { -13301, 10, -4 }, { -7466, 10, -4 }, { -26496, 10, -4 }, { 24123, 10, -4 }, { 2878, 10, -4 }, { -13933, 10, -4 }, { 781, 10, -3 }, { 8138, 10, -4 }, { -1877, 10, -4 }, { -1312, 10, -4 }, { -1259, 10, -4 }, { -3155, 10, -4 }, { 11907, 10, -4 }, { -4306, 10, -4 }, { -597, 10, -3 }, { 5241, 10, -4 }, { -14955, 10, -4 }, { 5242, 10, -4 }, { -16054, 10, -4 }, { -6506, 10, -4 }, { 4142, 10, -4 }, { -986, 10, -3 }, { 12809, 10, -4 }, { 12263, 10, -4 }, { -2198, 10, -4 }, { 8994, 10, -4 }, { 3371, 10, -4 }, { -1972, 10, -4 }, { 6914, 10, -4 }, { -24558, 10, -4 }, { 13899, 10, -4 }, { -1277, 10, -4 }, { 1269, 10, -3 }, { -2488, 10, -4 }, { 4495, 10, -4 }, { -2651, 10, -4 }, { -9751, 10, -4 }, { -3339, 10, -4 }, { 13278, 10, -4 }, { 20277, 10, -4 }, { -22557, 10, -4 }, { 13591, 10, -4 }, { 11612, 10, -4 }, { -18587, 10, -4 }, { 21568, 10, -4 }, { -5038, 10, -4 }, { 14832, 10, -4 }, { 10659, 10, -4 }, { 8216, 10, -4 }, { 17433, 10, -4 }, { -33651, 10, -4 }, { -16188, 10, -4 }, { -22765, 10, -4 }, { 24231, 10, -4 }, { 18061, 10, -4 }, { -883, 10, -3 }, { 3553, 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 "032E965600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1267952, 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 { 61044, 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 { "10 15 16128662955251490681", "10190108 129 18411699890091915044", "10625338 86 14908188534228342649", "11135926 11 18410846659787723469", "11607047 403 18187359888516144810", "11621639 179 10592038047329260530", "117089 54 17695920924965258974", "12047536 79 17844253917645237705", "12202916 173 17967250918602443490", "12677640 9 18051692445602517375", "1361 2 18408891732841606355", "13692114 37 18340205302068699970", "14394314 77 18341902862149605473", "15001296 14 18334577997057598827", "15347590 135 18201434775206417368", "15510800 12 17749683921184460563", "15975801 100 13901364611086784314", "21197605 99 18409448064566837978", "22149856 69 18340779130431094536", "22956985 138 17682107791615590730", "23576562 1 9006474135856059888", "25222932 49 18342177760744772615", "25269216 80 15936706895712464829", "3178227 256 18411134766985755840", "4461854 278 18409169947927641674", "4874694 18 18263067856699453197", "50009960 94 17606099711336771275", "6376802 90 17535452743641607220", "86090 222 18113629962212340226", "99344 41 18411984672204129523" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72972, 10, -2 }, { 2418, 10, -2 }, { 466, 10, -2 }, { 187, 10, -2 }, { 2285, 10, -2 }, { 555, 10, -2 }, { -19, 10, -2 }, { -77, 10, -2 }, { 1406, 10, -2 }, { -441, 10, -2 }, { 11, 10, -2 }, { 6, 10, -2 }, { -34, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1546718, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4094, 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, 10, 46, 5, 14, 56, 77, 34, 71, 29, 60, 42, 58, 40, 52, 45, 39, 54, 13, 61, 65, 67, 16, 25, 59, 47, 78, 51, 31, 75, 44, 50, 41, 15, 22, 36, 57, 64, 11, 26, 33, 21, 66, 19, 3, 28, 49, 69, 72, 9, 20, 30, 35, 70, 2, 76, 12, 23, 37, 24, 74, 53, 55, 62, 68, 32, 73, 7, 8, 27, 6, 18, 43, 4, 38, 17, 63, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.18", "10 -0.55", "11 -0.09", "12 0.14", "13 0.33", "14 -0.18", "15 0.06", "16 0.03", "17 0.04", "18 0.23", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.08", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.66", "27 -0.15", "28 -0.15", "29 0.34", "3 -0.08", "30 0.57", "31 0.12", "32 0.28", "33 0.18", "34 0.18", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.36", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "52 0.37", "56 0.5", "57 0.15", "58 0.15", "59 0.15", "6 -0.65", "7 -0.57", "8 -0.57", "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 { 11, 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 { "12", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 6 7 26 anion", "5 3 9 13 17 18 rings", "6 16 19 20 21 22 23 rings", "6 17 18 24 25 27 28 rings", "6 31 33 34 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }