PC-Compounds ::= { { id { id cid 44825183 }, 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 }, element { s, s, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 17, 17, 17, 17, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 28, 29, 29, 30 }, aid2 { 13, 15, 18, 16, 24, 16, 28, 15, 18, 39, 18, 28, 49, 9, 10, 31, 32, 11, 33, 34, 12, 35, 36, 13, 14, 13, 37, 38, 15, 16, 19, 20, 21, 40, 22, 23, 41, 42, 43, 44, 45, 46, 26, 47, 27, 48, 50, 51, 52, 26, 27, 29, 53, 54, 30, 30, 55, 56 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 29, ltop 25, lbottom 55, right 30, rtop 56, rbottom 28, 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 }, conformers { { x { { -43342, 10, -4 }, { -16923, 10, -4 }, { -25294, 10, -4 }, { -41836, 10, -4 }, { 3545, 10, -4 }, { -20654, 10, -4 }, { 1613, 10, -4 }, { -80951, 10, -4 }, { -67425, 10, -4 }, { -82029, 10, -4 }, { -56031, 10, -4 }, { -71208, 10, -4 }, { -57925, 10, -4 }, { -42206, 10, -4 }, { -34219, 10, -4 }, { -36809, 10, -4 }, { 89033, 10, -4 }, { -12245, 10, -4 }, { 74147, 10, -4 }, { 94369, 10, -4 }, { 94668, 10, -4 }, { 66464, 10, -4 }, { 67908, 10, -4 }, { -18967, 10, -4 }, { 46302, 10, -4 }, { 52542, 10, -4 }, { 53987, 10, -4 }, { 8563, 10, -4 }, { 31594, 10, -4 }, { 23329, 10, -4 }, { -89063, 10, -4 }, { -82196, 10, -4 }, { -67404, 10, -4 }, { -66206, 10, -4 }, { -81062, 10, -4 }, { -91932, 10, -4 }, { -70797, 10, -4 }, { -73899, 10, -4 }, { -15713, 10, -4 }, { 93192, 10, -4 }, { 91374, 10, -4 }, { 105314, 10, -4 }, { 90627, 10, -4 }, { 91688, 10, -4 }, { 91138, 10, -4 }, { 105616, 10, -4 }, { 71119, 10, -4 }, { 73743, 10, -4 }, { 7274, 10, -4 }, { -16016, 10, -4 }, { -25699, 10, -4 }, { -10003, 10, -4 }, { 46979, 10, -4 }, { 49293, 10, -4 }, { 2758, 10, -3 }, { 26884, 10, -4 } }, y { { -19751, 10, -4 }, { -31694, 10, -4 }, { 18505, 10, -4 }, { 29428, 10, -4 }, { 6169, 10, -4 }, { -7064, 10, -4 }, { -1488, 10, -3 }, { 5183, 10, -4 }, { 12277, 10, -4 }, { -7184, 10, -4 }, { 2561, 10, -4 }, { -17599, 10, -4 }, { -10967, 10, -4 }, { 567, 10, -3 }, { -5534, 10, -4 }, { 18851, 10, -4 }, { 1008, 10, -4 }, { -1732, 10, -3 }, { 1753, 10, -4 }, { -12911, 10, -4 }, { 5112, 10, -4 }, { -6324, 10, -4 }, { 10534, 10, -4 }, { 31013, 10, -4 }, { 3163, 10, -4 }, { -5619, 10, -4 }, { 11238, 10, -4 }, { -3851, 10, -4 }, { 3896, 10, -4 }, { -5662, 10, -4 }, { 12195, 10, -4 }, { 2091, 10, -4 }, { 17797, 10, -4 }, { 19579, 10, -4 }, { -4046, 10, -4 }, { -11754, 10, -4 }, { -25053, 10, -4 }, { -22833, 10, -4 }, { 1722, 10, -4 }, { 8082, 10, -4 }, { -20604, 10, -4 }, { -12838, 10, -4 }, { -15896, 10, -4 }, { -1865, 10, -4 }, { 15091, 10, -4 }, { 5368, 10, -4 }, { -132, 10, -2 }, { 16894, 10, -4 }, { -22418, 10, -4 }, { 35985, 10, -4 }, { 37369, 10, -4 }, { 28992, 10, -4 }, { -11943, 10, -4 }, { 18128, 10, -4 }, { 12939, 10, -4 }, { -14941, 10, -4 } }, z { { -3394, 10, -4 }, { 12862, 10, -4 }, { 9947, 10, -4 }, { -1756, 10, -4 }, { -5551, 10, -4 }, { 42, 10, -3 }, { 4652, 10, -4 }, { 338, 10, -4 }, { -1356, 10, -4 }, { -8704, 10, -4 }, { -1457, 10, -4 }, { -5442, 10, -4 }, { -3558, 10, -4 }, { 234, 10, -4 }, { -585, 10, -4 }, { 248, 10, -3 }, { -1948, 10, -4 }, { 5572, 10, -4 }, { -246, 10, -3 }, { -5838, 10, -4 }, { 1179, 10, -3 }, { 5925, 10, -4 }, { -11323, 10, -4 }, { 1286, 10, -3 }, { -3414, 10, -4 }, { 5447, 10, -4 }, { -118, 10, -2 }, { -579, 10, -4 }, { -3927, 10, -4 }, { 567, 10, -4 }, { -1918, 10, -4 }, { 10796, 10, -4 }, { -10837, 10, -4 }, { 6723, 10, -4 }, { -19178, 10, -4 }, { -764, 10, -3 }, { -13465, 10, -4 }, { 3816, 10, -4 }, { -946, 10, -4 }, { -9252, 10, -4 }, { 136, 10, -3 }, { -6277, 10, -4 }, { -15693, 10, -4 }, { 1969, 10, -3 }, { 14618, 10, -4 }, { 11525, 10, -4 }, { 12932, 10, -4 }, { -17926, 10, -4 }, { 8483, 10, -4 }, { 3574, 10, -4 }, { 18685, 10, -4 }, { 1878, 10, -3 }, { 12302, 10, -4 }, { -1878, 10, -3 }, { -8442, 10, -4 }, { 489, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02ABFA5F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 847957, 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 { 4576, 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 { "10076449 9 17132115762013113713", "100830 39 18333732420384647996", "10299344 5 18187364333511077750", "10580692 12 18409450259785379134", "10670039 82 18409726249092022281", "10730089 173 18413108360044292575", "11315181 36 17967819374466593043", "12082328 90 16343710893624215216", "12089408 11 18408323302646415606", "12758862 11 18272650199134919146", "13885169 127 18411419510500702142", "14068700 675 18412828010297194981", "14118638 360 17988365875356833438", "14251764 18 18113898260835846346", "14251764 46 18260828206641099830", "15131766 46 15432317072893533334", "15183329 4 18334860515647545890", "15328684 2 18042954399010093904", "15419008 47 17346875646358955816", "15461852 350 18343304794576157246", "15510794 2 18202568368317370070", "1577012 14 18262234421962338472", "21315763 28 18410856581832077020", "21360443 120 17894910711232424571", "23559900 14 18268987764552545889", "249057 3 17822012038644540414", "335352 9 18187085074932807342", "353859 58 17612306353001234162", "4073 2 17531535407809256434", "4258327 124 17096386070732606494", "4325135 7 18409167709879843732", "4339292 15 17274531157612911631", "437795 160 18269826661944066578", "59567204 34 18412825764456177233", "59755656 520 17894625989777291907", "6009941 240 16298110907861990586", "67123 10 18342737430123907332", "99344 41 18335983086517267454", "999808 66 12751234848702773149" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59751, 10, -2 }, { 3112, 10, -2 }, { 256, 10, -2 }, { 102, 10, -2 }, { 4422, 10, -2 }, { 36, 10, -2 }, { 11, 10, -2 }, { -31, 10, -2 }, { -452, 10, -2 }, { -403, 10, -2 }, { 87, 10, -2 }, { 64, 10, -2 }, { 6, 10, -2 }, { -94, 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 { 1237313, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3432, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 47, 35, 25, 54, 16, 19, 30, 42, 52, 37, 46, 48, 20, 15, 29, 6, 50, 56, 28, 45, 55, 41, 9, 26, 7, 39, 34, 51, 27, 18, 33, 8, 53, 43, 40, 10, 57, 49, 22, 32, 31, 4, 44, 21, 36, 24, 12, 11, 2, 38, 14, 23, 5, 17, 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 { "34", "1 -0.08", "11 -0.18", "12 0.18", "13 -0.14", "14 -0.09", "15 0.1", "16 0.81", "17 0.14", "18 0.5", "19 -0.14", "2 -0.38", "22 -0.15", "23 -0.15", "24 0.28", "25 0.03", "26 -0.15", "27 -0.15", "28 0.62", "29 -0.18", "3 -0.43", "30 -0.14", "39 0.37", "4 -0.57", "47 0.15", "48 0.15", "49 0.37", "5 -0.57", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.49", "7 -0.49", "9 0.18" } }, { 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 { 98, 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 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 17 20 21 hydrophobe", "5 1 11 13 14 15 rings", "6 19 22 23 25 26 27 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 30, 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 11 } } }