PC-Compound ::= { id { id cid 49791187 }, 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 }, element { cl, cl, s, o, 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, 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, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32 }, aid2 { 30, 31, 18, 20, 15, 16, 12, 40, 13, 41, 14, 42, 17, 43, 25, 18, 19, 25, 26, 47, 13, 14, 33, 15, 34, 16, 35, 17, 36, 18, 37, 38, 39, 20, 21, 22, 23, 44, 24, 45, 24, 25, 46, 27, 48, 49, 28, 29, 31, 50, 30, 51, 32, 32, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 12, above 5, top 13, bottom 14, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 6, top 15, bottom 12, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 7, top 16, bottom 12, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 13, bottom 17, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 18, bottom 14, 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 }, conformers { { x { { -79847, 10, -4 }, { -4837, 10, -3 }, { 27846, 10, -4 }, { 44786, 10, -4 }, { 52145, 10, -4 }, { 46573, 10, -4 }, { 39997, 10, -4 }, { 64317, 10, -4 }, { -38567, 10, -4 }, { 17539, 10, -4 }, { -32029, 10, -4 }, { 53796, 10, -4 }, { 56819, 10, -4 }, { 41109, 10, -4 }, { 57242, 10, -4 }, { 4182, 10, -3 }, { 59641, 10, -4 }, { 28749, 10, -4 }, { 7235, 10, -4 }, { 10946, 10, -4 }, { -6272, 10, -4 }, { 1641, 10, -4 }, { -15589, 10, -4 }, { -11662, 10, -4 }, { -29501, 10, -4 }, { -45273, 10, -4 }, { -51624, 10, -4 }, { -47521, 10, -4 }, { -61617, 10, -4 }, { -67508, 10, -4 }, { -53414, 10, -4 }, { -63408, 10, -4 }, { 62266, 10, -4 }, { 66259, 10, -4 }, { 32284, 10, -4 }, { 65174, 10, -4 }, { 49677, 10, -4 }, { 67337, 10, -4 }, { 50452, 10, -4 }, { 60276, 10, -4 }, { 38481, 10, -4 }, { 47796, 10, -4 }, { 65816, 10, -4 }, { -9042, 10, -4 }, { 4639, 10, -4 }, { -18855, 10, -4 }, { -24334, 10, -4 }, { -44362, 10, -4 }, { -51462, 10, -4 }, { -39724, 10, -4 }, { -64804, 10, -4 }, { -68005, 10, -4 } }, y { { 6401, 10, -4 }, { 43888, 10, -4 }, { -27175, 10, -4 }, { 127, 10, -4 }, { 2906, 10, -3 }, { 28665, 10, -4 }, { 3931, 10, -4 }, { -2649, 10, -4 }, { -26665, 10, -4 }, { -4985, 10, -4 }, { -9623, 10, -4 }, { 16968, 10, -4 }, { 20075, 10, -4 }, { 8491, 10, -4 }, { 7078, 10, -4 }, { -373, 10, -3 }, { 941, 10, -3 }, { -10661, 10, -4 }, { -1426, 10, -3 }, { -27051, 10, -4 }, { -1189, 10, -3 }, { -37518, 10, -4 }, { -22263, 10, -4 }, { -34904, 10, -4 }, { -19793, 10, -4 }, { -6134, 10, -4 }, { 4409, 10, -4 }, { 17696, 10, -4 }, { 912, 10, -4 }, { 10706, 10, -4 }, { 27489, 10, -4 }, { 23994, 10, -4 }, { 11643, 10, -4 }, { 25567, 10, -4 }, { 14678, 10, -4 }, { 556, 10, -4 }, { -10597, 10, -4 }, { 1703, 10, -3 }, { 12368, 10, -4 }, { 3428, 10, -3 }, { 23405, 10, -4 }, { -1523, 10, -4 }, { -916, 10, -4 }, { -1827, 10, -4 }, { -47413, 10, -4 }, { -43029, 10, -4 }, { -4598, 10, -4 }, { -2508, 10, -4 }, { -15174, 10, -4 }, { 20395, 10, -4 }, { -9451, 10, -4 }, { 31632, 10, -4 } }, z { { -18556, 10, -4 }, { 415, 10, -3 }, { -9059, 10, -4 }, { 8076, 10, -4 }, { -20739, 10, -4 }, { 6324, 10, -4 }, { -28206, 10, -4 }, { 30013, 10, -4 }, { -593, 10, -4 }, { -895, 10, -4 }, { 1371, 10, -3 }, { -13376, 10, -4 }, { 1282, 10, -4 }, { -14725, 10, -4 }, { 9371, 10, -4 }, { -5394, 10, -4 }, { 24239, 10, -4 }, { -4695, 10, -4 }, { -1386, 10, -4 }, { -5646, 10, -4 }, { 1968, 10, -4 }, { -6664, 10, -4 }, { 977, 10, -4 }, { -3285, 10, -4 }, { 4432, 10, -4 }, { 18325, 10, -4 }, { 9724, 10, -4 }, { 10807, 10, -4 }, { 641, 10, -4 }, { -7357, 10, -4 }, { 2811, 10, -4 }, { -6273, 10, -4 }, { -17881, 10, -4 }, { 2106, 10, -4 }, { -12701, 10, -4 }, { 5471, 10, -4 }, { -8823, 10, -4 }, { 25814, 10, -4 }, { 29405, 10, -4 }, { -19647, 10, -4 }, { 7478, 10, -4 }, { -30201, 10, -4 }, { 39463, 10, -4 }, { 4942, 10, -4 }, { -9974, 10, -4 }, { -4031, 10, -4 }, { 17999, 10, -4 }, { 28628, 10, -4 }, { 18661, 10, -4 }, { 17896, 10, -4 }, { -213, 10, -4 }, { -12508, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7C0D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 750403, 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 { 81294, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value slist { "10883706 89 17559969860286637242", "11478447 183 17969242109661757711", "12422481 6 17561359595517537727", "13553643 44 8574423292211146493", "13782708 43 7492998527921775497", "13878862 14 18338523035734373038", "14790565 3 18338507556476656286", "14904385 31 18413109471977164029", "15320291 9 17836081552184318765", "15669420 48 15502669169445472027", "15979999 66 17467618730269624478", "16708801 149 18268987751414592233", "18393751 57 18201709692327066867", "19053607 189 18267584783109488441", "20058555 10 18411976958205618909", "20691028 202 18189885604126897041", "20715895 44 18407760335434133722", "21033648 144 18187358849117831443", "21033648 29 18130213965778835403", "21302155 148 18341886381499929029", "21585481 104 14852151975737227297", "21599406 157 14996282556728568373", "21859007 373 18268148841417081958", "22033318 11 17775283906676480264", "22122407 14 17630592445215272948", "25122255 55 9367345912333377213", "2748736 6 18411702097351845949", "2838139 119 18267017444252839059", "312425 54 15697998505019768387", "3459 39 18261114045631611834", "376196 1 18338222890746387971", "3862424 121 4967024589482652221", "3918712 181 18409451358321853537", "393628 179 18261969469751936465", "44249763 50 17677061143857862383", "4918590 3 14345798244535820586", "50677037 204 18340483469842231853", "5219985 13 18408035213146535591", "550186 72 18338224961362846283", "563151 74 16200164231044856787", "6371009 1 18411984646308127957", "7918774 8 10303814271940388779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62096, 10, -2 }, { 2126, 10, -2 }, { 465, 10, -2 }, { 196, 10, -2 }, { 1082, 10, -2 }, { 1, 10, -1 }, { -23, 10, -2 }, { 1982, 10, -2 }, { 5, 10, -2 }, { 18, 10, -1 }, { 69, 10, -2 }, { -28, 10, -1 }, { 79, 10, -2 }, { 2, 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 { 1313756, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3505, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 70, 67, 72, 54, 48, 33, 74, 13, 26, 29, 59, 6, 30, 46, 68, 63, 9, 14, 31, 55, 36, 45, 61, 15, 35, 60, 73, 40, 19, 69, 47, 23, 39, 44, 57, 42, 28, 65, 41, 52, 16, 18, 71, 62, 66, 37, 5, 8, 12, 50, 58, 43, 17, 7, 20, 51, 56, 3, 49, 32, 11, 27, 21, 64, 38, 10, 2, 34, 24, 22, 25, 4, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "43", "1 -0.18", "10 -0.57", "11 -0.73", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.46", "17 0.28", "18 0.2", "19 0.23", "2 -0.18", "20 0.04", "21 -0.15", "22 -0.15", "23 0.09", "24 -0.15", "25 0.54", "26 0.44", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.08", "30 0.18", "31 0.18", "32 -0.15", "4 -0.56", "40 0.4", "41 0.4", "42 0.4", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "5 -0.68", "50 0.15", "51 0.15", "52 0.15", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.57" } }, { 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 { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "16", "1 10 acceptor", "1 11 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "5 3 10 18 19 20 rings", "6 19 20 21 22 23 24 rings", "6 27 28 29 30 31 32 rings", "6 4 12 13 14 15 16 rings" } } }, count { heavy-atom 32, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }