PC-Compounds ::= { { id { id cid 60192844 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { o, o, o, o, o, n, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 11, 23, 16, 22, 18, 19, 29, 12, 14, 18, 13, 19, 20, 27, 29, 60, 29, 30, 61, 11, 12, 15, 33, 13, 34, 35, 36, 38, 39, 16, 17, 37, 40, 41, 42, 43, 44, 45, 46, 47, 24, 21, 48, 49, 50, 22, 25, 26, 51, 52, 53, 54, 55, 56, 27, 57, 28, 58, 28, 59, 31, 62, 63, 32, 64, 65, 66, 67, 68 }, order { single, single, single, single, double, 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, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 15, bottom 12, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 13, bottom 10, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 6, top 17, bottom 16, below 37, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 42364, 10, -4 }, { 11701, 10, -4 }, { 42512, 10, -4 }, { -2111, 10, -4 }, { -48427, 10, -4 }, { 40858, 10, -4 }, { 7274, 10, -4 }, { -43437, 10, -4 }, { -65225, 10, -4 }, { 33739, 10, -4 }, { 31663, 10, -4 }, { 44983, 10, -4 }, { 18285, 10, -4 }, { 31893, 10, -4 }, { 37052, 10, -4 }, { 18645, 10, -4 }, { 39246, 10, -4 }, { 45878, 10, -4 }, { -1085, 10, -4 }, { 6578, 10, -4 }, { -8613, 10, -4 }, { -1792, 10, -4 }, { 44238, 10, -4 }, { 56319, 10, -4 }, { -2246, 10, -3 }, { -9066, 10, -4 }, { -296, 10, -2 }, { -22923, 10, -4 }, { -51921, 10, -4 }, { -76129, 10, -4 }, { -82299, 10, -4 }, { -88143, 10, -4 }, { 24432, 10, -4 }, { 31851, 10, -4 }, { 4805, 10, -3 }, { 53902, 10, -4 }, { 29203, 10, -4 }, { 18596, 10, -4 }, { 15951, 10, -4 }, { 37708, 10, -4 }, { 29326, 10, -4 }, { 46637, 10, -4 }, { 2024, 10, -3 }, { 12796, 10, -4 }, { 41783, 10, -4 }, { 48566, 10, -4 }, { 33056, 10, -4 }, { 13979, 10, -4 }, { -3348, 10, -4 }, { 8693, 10, -4 }, { 54137, 10, -4 }, { 43754, 10, -4 }, { 3689, 10, -3 }, { 53023, 10, -4 }, { 65627, 10, -4 }, { 58279, 10, -4 }, { -26944, 10, -4 }, { -4265, 10, -4 }, { -28423, 10, -4 }, { -47975, 10, -4 }, { -67366, 10, -4 }, { -83613, 10, -4 }, { -7247, 10, -3 }, { -90235, 10, -4 }, { -74763, 10, -4 }, { -80389, 10, -4 }, { -95671, 10, -4 }, { -92959, 10, -4 } }, y { { -28386, 10, -4 }, { 11499, 10, -4 }, { 24589, 10, -4 }, { -16458, 10, -4 }, { -12937, 10, -4 }, { 11368, 10, -4 }, { -17918, 10, -4 }, { 9635, 10, -4 }, { 1965, 10, -4 }, { -11212, 10, -4 }, { -19145, 10, -4 }, { -627, 10, -4 }, { -26741, 10, -4 }, { 20877, 10, -4 }, { -20308, 10, -4 }, { 23829, 10, -4 }, { 33838, 10, -4 }, { 14632, 10, -4 }, { -12498, 10, -4 }, { -14256, 10, -4 }, { -34, 10, -3 }, { 11875, 10, -4 }, { -31157, 10, -4 }, { 5442, 10, -4 }, { -1182, 10, -4 }, { 23237, 10, -4 }, { 10281, 10, -4 }, { 22414, 10, -4 }, { -154, 10, -3 }, { -7491, 10, -4 }, { -8281, 10, -4 }, { 4998, 10, -4 }, { -6037, 10, -4 }, { -11746, 10, -4 }, { 3026, 10, -4 }, { -5234, 10, -4 }, { 16081, 10, -4 }, { -35, 10, -1 }, { -31355, 10, -4 }, { -14451, 10, -4 }, { -279, 10, -2 }, { -25422, 10, -4 }, { 28483, 10, -4 }, { 30671, 10, -4 }, { 39663, 10, -4 }, { 31681, 10, -4 }, { 4016, 10, -3 }, { -6484, 10, -4 }, { -10549, 10, -4 }, { -2307, 10, -3 }, { -35658, 10, -4 }, { -22278, 10, -4 }, { -38476, 10, -4 }, { -4883, 10, -4 }, { 6409, 10, -4 }, { 8327, 10, -4 }, { -10905, 10, -4 }, { 32854, 10, -4 }, { 31393, 10, -4 }, { 18385, 10, -4 }, { 11609, 10, -4 }, { -432, 10, -3 }, { -17376, 10, -4 }, { -15841, 10, -4 }, { -11556, 10, -4 }, { 12653, 10, -4 }, { 8631, 10, -4 }, { 38, 10, -2 } }, z { { -2457, 10, -4 }, { 1677, 10, -4 }, { -15551, 10, -4 }, { 16114, 10, -4 }, { -132, 10, -3 }, { 3593, 10, -4 }, { -5303, 10, -4 }, { -5643, 10, -4 }, { -681, 10, -3 }, { 12708, 10, -4 }, { -448, 10, -4 }, { 11261, 10, -4 }, { -1309, 10, -4 }, { 10711, 10, -4 }, { 2462, 10, -3 }, { 3403, 10, -4 }, { 14221, 10, -4 }, { -9085, 10, -4 }, { 4526, 10, -4 }, { -19466, 10, -4 }, { 925, 10, -4 }, { -501, 10, -4 }, { -16239, 10, -4 }, { -14947, 10, -4 }, { -579, 10, -4 }, { -4043, 10, -4 }, { -3972, 10, -4 }, { -576, 10, -3 }, { -4293, 10, -4 }, { -6155, 10, -4 }, { 7757, 10, -4 }, { 12363, 10, -4 }, { 1519, 10, -3 }, { -8525, 10, -4 }, { 21147, 10, -4 }, { 695, 10, -3 }, { 20214, 10, -4 }, { -8481, 10, -4 }, { 8341, 10, -4 }, { 33855, 10, -4 }, { 26132, 10, -4 }, { 2324, 10, -3 }, { -6367, 10, -4 }, { 9681, 10, -4 }, { 5311, 10, -4 }, { 19556, 10, -4 }, { 20676, 10, -4 }, { -21543, 10, -4 }, { -22125, 10, -4 }, { -25588, 10, -4 }, { -17435, 10, -4 }, { -22587, 10, -4 }, { -19704, 10, -4 }, { -14937, 10, -4 }, { -929, 10, -3 }, { -25321, 10, -4 }, { 882, 10, -4 }, { -557, 10, -3 }, { -8488, 10, -4 }, { -8149, 10, -4 }, { -9152, 10, -4 }, { -13494, 10, -4 }, { -9137, 10, -4 }, { 7709, 10, -4 }, { 15016, 10, -4 }, { 1339, 10, -3 }, { 5296, 10, -4 }, { 22121, 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 "0396784C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 97936, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45721, 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 { "11963148 33 18189045564105484555", "13533116 47 18342175566111650065", "13617811 41 18186803625014517397", "13782708 43 17749382638678591987", "15721738 202 18273217474209805305", "16110190 28 18343861131108254191", "16112460 7 18341341033150707715", "1979834 28 17988065730494793474", "20465049 17 18412833503955148236", "20691752 17 17386577834290202508", "21197605 99 18267016339929441875", "21521721 280 18200030789052138121", "21781051 124 18187090588895394411", "22149856 69 18272094855921616819", "23559900 14 18197205954242604910", "255183 451 17986683567185826014", "27425 322 15720250542535732508", "4093350 32 17275108344517046917", "5104073 3 18337382752430533561", "513532 50 17775847913602663676", "59755656 215 18410012160912199245", "70251023 43 18197786496778086298" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60927, 10, -2 }, { 1797, 10, -2 }, { 35, 10, -1 }, { 16, 10, -1 }, { 4705, 10, -2 }, { 17, 10, -2 }, { -29, 10, -2 }, { -165, 10, -2 }, { -146, 10, -2 }, { -599, 10, -2 }, { 4, 10, -2 }, { -189, 10, -2 }, { -47, 10, -2 }, { 38, 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 { 1237525, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3522, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 32, 44, 43, 38, 9, 26, 12, 34, 25, 5, 46, 31, 19, 40, 30, 39, 7, 37, 42, 41, 14, 28, 22, 33, 6, 35, 17, 29, 27, 45, 23, 13, 10, 20, 36, 8, 3, 18, 4, 21, 16, 2, 24, 15, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.56", "11 0.28", "12 0.3", "13 0.3", "14 0.3", "16 0.28", "18 0.57", "19 0.54", "2 -0.36", "20 0.3", "21 0.09", "22 0.08", "23 0.28", "24 0.06", "25 -0.15", "26 -0.15", "27 0.12", "28 -0.15", "29 0.69", "3 -0.57", "30 0.3", "4 -0.57", "5 -0.57", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "60 0.37", "61 0.37", "7 -0.66", "8 -0.55", "9 -0.73" } }, { 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 { 88, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 32 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "1 9 donor", "6 21 22 25 26 27 28 rings" } } }, count { heavy-atom 32, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }