PC-Compounds ::= { { id { id cid 60192525 }, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, element { o, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39 }, aid2 { 9, 17, 15, 22, 74, 40, 79, 10, 12, 15, 11, 24, 25, 14, 21, 26, 9, 10, 13, 41, 11, 42, 43, 44, 45, 46, 22, 23, 47, 48, 49, 50, 15, 16, 18, 19, 20, 51, 52, 20, 27, 21, 28, 29, 30, 53, 54, 55, 56, 57, 31, 58, 59, 60, 61, 62, 63, 64, 65, 33, 66, 32, 67, 34, 68, 35, 69, 36, 37, 35, 70, 34, 71, 73, 72, 38, 75, 39, 76, 40, 77, 40, 78 }, order { single, single, 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, double, single, single, single, single, single, single, double, 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, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 13, bottom 10, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 11, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 23, bottom 22, below 47, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { -4315, 10, -4 }, { -37656, 10, -4 }, { -21659, 10, -4 }, { 80618, 10, -4 }, { -16474, 10, -4 }, { 31975, 10, -4 }, { -20866, 10, -4 }, { 7694, 10, -4 }, { 8775, 10, -4 }, { -2471, 10, -4 }, { 1804, 10, -3 }, { -19486, 10, -4 }, { 21303, 10, -4 }, { -2431, 10, -3 }, { -26797, 10, -4 }, { -25742, 10, -4 }, { -5712, 10, -4 }, { -29582, 10, -4 }, { -22722, 10, -4 }, { -20283, 10, -4 }, { -1967, 10, -3 }, { -23503, 10, -4 }, { -30449, 10, -4 }, { 3587, 10, -3 }, { 40701, 10, -4 }, { -19909, 10, -4 }, { -42977, 10, -4 }, { -22283, 10, -4 }, { -24792, 10, -4 }, { -16201, 10, -4 }, { 47779, 10, -4 }, { -18816, 10, -4 }, { -47216, 10, -4 }, { -38144, 10, -4 }, { -15824, 10, -4 }, { 46214, 10, -4 }, { 60379, 10, -4 }, { 57249, 10, -4 }, { 71415, 10, -4 }, { 69849, 10, -4 }, { 4432, 10, -4 }, { 12145, 10, -4 }, { -189, 10, -4 }, { -131, 10, -3 }, { 15875, 10, -4 }, { 15878, 10, -4 }, { -10559, 10, -4 }, { 2013, 10, -3 }, { 28303, 10, -4 }, { 25748, 10, -4 }, { 197, 10, -4 }, { -1968, 10, -4 }, { -33975, 10, -4 }, { -17268, 10, -4 }, { -40221, 10, -4 }, { -27812, 10, -4 }, { -31739, 10, -4 }, { 27876, 10, -4 }, { 37794, 10, -4 }, { 40112, 10, -4 }, { 51147, 10, -4 }, { 37954, 10, -4 }, { -25164, 10, -4 }, { -24672, 10, -4 }, { -9351, 10, -4 }, { -50236, 10, -4 }, { -24585, 10, -4 }, { -17874, 10, -4 }, { -13828, 10, -4 }, { -18458, 10, -4 }, { -57604, 10, -4 }, { -13151, 10, -4 }, { -41447, 10, -4 }, { -2418, 10, -3 }, { 36432, 10, -4 }, { 61742, 10, -4 }, { 55957, 10, -4 }, { 81178, 10, -4 }, { 88506, 10, -4 } }, y { { 1183, 10, -3 }, { 1373, 10, -3 }, { 52279, 10, -4 }, { -16967, 10, -4 }, { 16546, 10, -4 }, { 17268, 10, -4 }, { -14271, 10, -4 }, { 19396, 10, -4 }, { 1248, 10, -3 }, { 12231, 10, -4 }, { 2009, 10, -3 }, { 30385, 10, -4 }, { 19879, 10, -4 }, { -531, 10, -3 }, { 8809, 10, -4 }, { -12639, 10, -4 }, { 1471, 10, -4 }, { -6691, 10, -4 }, { -26292, 10, -4 }, { 86, 10, -4 }, { -26987, 10, -4 }, { 38404, 10, -4 }, { 30731, 10, -4 }, { 4136, 10, -4 }, { 2767, 10, -3 }, { -11138, 10, -4 }, { -7792, 10, -4 }, { -38143, 10, -4 }, { 5885, 10, -4 }, { -38949, 10, -4 }, { -1485, 10, -4 }, { -50183, 10, -4 }, { -2057, 10, -4 }, { 4808, 10, -4 }, { -50557, 10, -4 }, { -6954, 10, -4 }, { -1221, 10, -4 }, { -12159, 10, -4 }, { -6426, 10, -4 }, { -11896, 10, -4 }, { 29747, 10, -4 }, { 2201, 10, -4 }, { 14195, 10, -4 }, { 1497, 10, -4 }, { 17938, 10, -4 }, { 30807, 10, -4 }, { 34887, 10, -4 }, { 23779, 10, -4 }, { 26683, 10, -4 }, { 995, 10, -3 }, { 3825, 10, -4 }, { -8073, 10, -4 }, { 36986, 10, -4 }, { 35827, 10, -4 }, { 27453, 10, -4 }, { 24392, 10, -4 }, { 4094, 10, -3 }, { -3307, 10, -4 }, { 4551, 10, -4 }, { 28218, 10, -4 }, { 26092, 10, -4 }, { 37483, 10, -4 }, { -18885, 10, -4 }, { -1572, 10, -4 }, { -10969, 10, -4 }, { -13041, 10, -4 }, { -38016, 10, -4 }, { 11282, 10, -4 }, { -3933, 10, -3 }, { -59335, 10, -4 }, { -2907, 10, -4 }, { -60012, 10, -4 }, { 9322, 10, -4 }, { 57045, 10, -4 }, { -7461, 10, -4 }, { 3013, 10, -4 }, { -16455, 10, -4 }, { -6158, 10, -4 }, { -15958, 10, -4 } }, z { { 9935, 10, -4 }, { -8335, 10, -4 }, { -10962, 10, -4 }, { -11585, 10, -4 }, { -1717, 10, -3 }, { 10618, 10, -4 }, { -19098, 10, -4 }, { -9755, 10, -4 }, { 412, 10, -3 }, { -19048, 10, -4 }, { 13637, 10, -4 }, { -20751, 10, -4 }, { -16844, 10, -4 }, { -9229, 10, -4 }, { -11481, 10, -4 }, { 2475, 10, -4 }, { 19642, 10, -4 }, { 15172, 10, -4 }, { -422, 10, -4 }, { 23323, 10, -4 }, { -14009, 10, -4 }, { -839, 10, -3 }, { -31321, 10, -4 }, { 15831, 10, -4 }, { 16136, 10, -4 }, { -33237, 10, -4 }, { 19221, 10, -4 }, { 7215, 10, -4 }, { 35296, 10, -4 }, { -20387, 10, -4 }, { 8532, 10, -4 }, { 983, 10, -4 }, { 31194, 10, -4 }, { 39203, 10, -4 }, { -12615, 10, -4 }, { -4205, 10, -4 }, { 14509, 10, -4 }, { -10963, 10, -4 }, { 775, 10, -3 }, { -4985, 10, -4 }, { -8241, 10, -4 }, { 2352, 10, -4 }, { -29596, 10, -4 }, { -17555, 10, -4 }, { 24168, 10, -4 }, { 12519, 10, -4 }, { -25275, 10, -4 }, { -27026, 10, -4 }, { -11953, 10, -4 }, { -17704, 10, -4 }, { 28555, 10, -4 }, { 1575, 10, -3 }, { -5579, 10, -4 }, { 233, 10, -4 }, { -27673, 10, -4 }, { -39861, 10, -4 }, { -35093, 10, -4 }, { 14822, 10, -4 }, { 26647, 10, -4 }, { 27068, 10, -4 }, { 13272, 10, -4 }, { 12095, 10, -4 }, { -38896, 10, -4 }, { -35421, 10, -4 }, { -36032, 10, -4 }, { 13047, 10, -4 }, { 17832, 10, -4 }, { 41723, 10, -4 }, { -30966, 10, -4 }, { 6833, 10, -4 }, { 34244, 10, -4 }, { -17263, 10, -4 }, { 48514, 10, -4 }, { -2869, 10, -4 }, { -8877, 10, -4 }, { 24425, 10, -4 }, { -2086, 10, -3 }, { 12514, 10, -4 }, { -5984, 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 "0396770D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1257097, 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 { 55911, 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 { "10290309 65 18194691371662253670", "10305334 12 17273994461855319971", "10928967 22 18334852840657663010", "11387372 6 17845110497464582382", "11607047 141 17248092447104081907", "11607047 403 18119248368953764201", "12082328 90 17240773844405857466", "12156800 1 16448737232521336409", "12608794 3 18342188764488115381", "12633046 712 17845651590033847320", "13135754 10 17676778578123209825", "13690498 29 18260272954018087772", "14114206 34 16443604879313774292", "14856354 85 17240773843303220064", "14950920 106 17845094146127947602", "15361156 5 17749664194890845252", "15444296 8 17531826722065353395", "15484559 13 17029906063281568309", "20764821 26 17606125219569404762", "22907989 373 13985481747526751107", "3383291 50 18335688430491218973", "484985 159 18131346384665233198", "5080951 261 17751051688628890620", "508706 21 18339344341198428918", "513202 73 18041008327304253922" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78476, 10, -2 }, { 1279, 10, -2 }, { 557, 10, -2 }, { 369, 10, -2 }, { 3541, 10, -2 }, { 27, 10, -1 }, { -132, 10, -2 }, { 489, 10, -2 }, { -384, 10, -2 }, { -569, 10, -2 }, { 407, 10, -2 }, { -513, 10, -2 }, { -142, 10, -2 }, { 168, 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 { 169659, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 431, 10, 0 } } } } }, 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, 24, 17, 7, 27, 18, 26, 5, 32, 9, 31, 12, 21, 11, 4, 23, 6, 3, 22, 25, 29, 20, 2, 13, 8, 10, 16, 28, 14, 15, 30, 19 } } } } }, 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 -0.56", "10 0.3", "11 0.27", "12 0.3", "14 -0.24", "15 0.71", "16 -0.05", "17 0.42", "18 0.05", "2 -0.57", "20 -0.14", "21 -0.15", "22 0.28", "24 0.41", "25 0.27", "26 0.26", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.53", "40 0.08", "5 -0.66", "6 -0.81", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.05", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.4", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "79 0.45", "9 0.28" } }, { 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 { 72, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 donor", "1 6 cation", "1 7 cation", "5 7 14 16 19 21 rings", "6 18 20 27 29 33 34 rings", "6 19 21 28 30 32 35 rings", "6 31 36 37 38 39 40 rings" } } }, count { heavy-atom 40, 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 2 } } }