PC-Compounds ::= { { id { id cid 3036505 }, 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 }, element { cl, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27 }, aid2 { 12, 19, 26, 27, 50, 5, 6, 8, 7, 9, 12, 28, 29, 10, 11, 13, 14, 15, 16, 17, 30, 18, 31, 32, 33, 20, 34, 21, 35, 22, 36, 23, 37, 19, 38, 19, 39, 24, 40, 24, 41, 25, 42, 25, 43, 44, 45, 27, 46, 47, 48, 49 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop 6, lbottom 8, right 5, rtop 7, rbottom 9, parity same, 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 }, conformers { { x { { 53074, 10, -4 }, { -41953, 10, -4 }, { -64237, 10, -4 }, { 15317, 10, -4 }, { 12047, 10, -4 }, { 29489, 10, -4 }, { -2408, 10, -4 }, { 509, 10, -3 }, { 22395, 10, -4 }, { -9544, 10, -4 }, { -7828, 10, -4 }, { 36523, 10, -4 }, { 1424, 10, -4 }, { -439, 10, -4 }, { 26496, 10, -4 }, { 28223, 10, -4 }, { -22983, 10, -4 }, { -21266, 10, -4 }, { -28844, 10, -4 }, { -8182, 10, -4 }, { -10044, 10, -4 }, { 36423, 10, -4 }, { 38152, 10, -4 }, { -13916, 10, -4 }, { 42251, 10, -4 }, { -50638, 10, -4 }, { -64621, 10, -4 }, { 29288, 10, -4 }, { 35389, 10, -4 }, { -5047, 10, -4 }, { -2009, 10, -4 }, { 373, 10, -2 }, { 31335, 10, -4 }, { 58, 10, -2 }, { 2513, 10, -4 }, { 22071, 10, -4 }, { 25135, 10, -4 }, { -28448, 10, -4 }, { -25781, 10, -4 }, { -11202, 10, -4 }, { -1451, 10, -3 }, { 39619, 10, -4 }, { 42689, 10, -4 }, { -21397, 10, -4 }, { 49981, 10, -4 }, { -50736, 10, -4 }, { -47431, 10, -4 }, { -71539, 10, -4 }, { -68415, 10, -4 }, { -57958, 10, -4 } }, y { { -23904, 10, -4 }, { 17515, 10, -4 }, { 149, 10, -3 }, { -9984, 10, -4 }, { 3316, 10, -4 }, { -1517, 10, -3 }, { 711, 10, -3 }, { -20743, 10, -4 }, { 13538, 10, -4 }, { 9641, 10, -4 }, { 7882, 10, -4 }, { -18048, 10, -4 }, { -26466, 10, -4 }, { -24703, 10, -4 }, { 19316, 10, -4 }, { 17559, 10, -4 }, { 13175, 10, -4 }, { 11416, 10, -4 }, { 14063, 10, -4 }, { -36581, 10, -4 }, { -34819, 10, -4 }, { 29115, 10, -4 }, { 27357, 10, -4 }, { -40758, 10, -4 }, { 33134, 10, -4 }, { 13834, 10, -4 }, { 11716, 10, -4 }, { -2428, 10, -3 }, { -8016, 10, -4 }, { 903, 10, -3 }, { 5838, 10, -4 }, { -9154, 10, -4 }, { -25821, 10, -4 }, { -23283, 10, -4 }, { -20157, 10, -4 }, { 16287, 10, -4 }, { 13177, 10, -4 }, { 15414, 10, -4 }, { 12087, 10, -4 }, { -41199, 10, -4 }, { -3807, 10, -3 }, { 3361, 10, -3 }, { 3049, 10, -3 }, { -4863, 10, -3 }, { 40762, 10, -4 }, { 21789, 10, -4 }, { 4385, 10, -4 }, { 8691, 10, -4 }, { 20811, 10, -4 }, { 4301, 10, -4 } }, z { { -5973, 10, -4 }, { -3844, 10, -4 }, { -8491, 10, -4 }, { 2288, 10, -4 }, { 1054, 10, -4 }, { 4316, 10, -4 }, { -259, 10, -4 }, { 2285, 10, -4 }, { 105, 10, -3 }, { 1119, 10, -3 }, { -12844, 10, -4 }, { -8923, 10, -4 }, { -9728, 10, -4 }, { 14294, 10, -4 }, { 13065, 10, -4 }, { -10967, 10, -4 }, { 9972, 10, -4 }, { -14062, 10, -4 }, { -2653, 10, -4 }, { -9732, 10, -4 }, { 14292, 10, -4 }, { 13064, 10, -4 }, { -1097, 10, -3 }, { 2278, 10, -4 }, { 1047, 10, -4 }, { 6863, 10, -4 }, { 1387, 10, -4 }, { 10455, 10, -4 }, { 10167, 10, -4 }, { 21056, 10, -4 }, { -21782, 10, -4 }, { -15213, 10, -4 }, { -14607, 10, -4 }, { -19148, 10, -4 }, { 2371, 10, -3 }, { 22525, 10, -4 }, { -20428, 10, -4 }, { 19085, 10, -4 }, { -23923, 10, -4 }, { -19087, 10, -4 }, { 23643, 10, -4 }, { 2242, 10, -3 }, { -20326, 10, -4 }, { 2276, 10, -4 }, { 1045, 10, -4 }, { 14393, 10, -4 }, { 11439, 10, -4 }, { 9297, 10, -4 }, { -3375, 10, -4 }, { -15365, 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 "002E555900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 969853, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3045, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18335429001682800660", "104564 63 17904199583179401698", "10930396 42 18120068626266790778", "1100329 8 18411699851200098746", "11421498 54 17416122777038448899", "11513181 2 18200880698428972655", "11578080 2 18265913517314176716", "11582403 64 15508783540532566733", "12035758 1 18264473032685747522", "12156800 1 17756175584143508175", "12788726 201 17398681580290099364", "13140716 1 18409162199436848355", "13149001 5 18339371781834030310", "1361 2 18334295383856422157", "13692114 37 18271231837239933095", "13911987 19 17974874790960284006", "14955137 171 18127130766995599982", "15439362 3 18411416190375652396", "16752209 62 17760075616728475968", "17138139 8 17841404202775812735", "1813 80 17842567241095850612", "18681886 176 18270393876430396898", "20028762 73 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10, -2 }, { 1022, 10, -2 }, { 516, 10, -2 }, { 138, 10, -2 }, { 1169, 10, -2 }, { 401, 10, -2 }, { 8, 10, -2 }, { -723, 10, -2 }, { -134, 10, -2 }, { -292, 10, -2 }, { 42, 10, -2 }, { -14, 10, -2 }, { -1, 10, -2 }, { 79, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1164098, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3041, 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 "2010.05.05" }, value ivec { 1, 5, 6, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.29", "10 -0.15", "11 -0.15", "12 0.29", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "27 0.28", "3 -0.68", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.17", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.06", "50 0.4", "6 0.14", "7 0.03", "8 0.03", "9 0.03" } }, { 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 { 8, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "6 7 10 11 17 18 19 rings", "6 8 13 14 20 21 24 rings", "6 9 15 16 22 23 25 rings" } } }, count { heavy-atom 27, 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 1 } } }