PC-Compound ::= { id { id cid 1638880 }, 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 }, element { cl, cl, f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 27, 27, 27, 28, 29, 29, 30, 30, 31, 31, 33, 33, 34 }, aid2 { 17, 32, 35, 35, 35, 13, 16, 24, 13, 14, 16, 12, 15, 36, 24, 25, 43, 13, 17, 21, 22, 19, 20, 17, 19, 23, 24, 37, 26, 38, 29, 39, 30, 40, 26, 41, 28, 31, 42, 28, 33, 35, 44, 32, 45, 32, 46, 34, 47, 34, 48, 49 }, order { single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -50575, 10, -4 }, { 11948, 10, -4 }, { 59952, 10, -4 }, { 43438, 10, -4 }, { 40482, 10, -4 }, { -19444, 10, -4 }, { -34216, 10, -4 }, { 12838, 10, -4 }, { -23799, 10, -4 }, { -37884, 10, -4 }, { 12142, 10, -4 }, { -34763, 10, -4 }, { -24829, 10, -4 }, { -15187, 10, -4 }, { -2972, 10, -3 }, { -32311, 10, -4 }, { -39117, 10, -4 }, { -7872, 10, -4 }, { -15937, 10, -4 }, { -35437, 10, -4 }, { -3115, 10, -4 }, { -18819, 10, -4 }, { -13586, 10, -4 }, { 65, 10, -2 }, { 25735, 10, -4 }, { -27369, 10, -4 }, { 42603, 10, -4 }, { 29218, 10, -4 }, { 5268, 10, -4 }, { -10436, 10, -4 }, { 35226, 10, -4 }, { 1608, 10, -4 }, { 52299, 10, -4 }, { 4861, 10, -3 }, { 4655, 10, -3 }, { -46752, 10, -4 }, { -11736, 10, -4 }, { -46164, 10, -4 }, { 192, 10, -4 }, { -28244, 10, -4 }, { -7484, 10, -4 }, { -3182, 10, -3 }, { 6048, 10, -4 }, { 21672, 10, -4 }, { 14657, 10, -4 }, { -13444, 10, -4 }, { 33184, 10, -4 }, { 62774, 10, -4 }, { 56169, 10, -4 } }, y { { -3935, 10, -4 }, { -59618, 10, -4 }, { -1363, 10, -3 }, { -19859, 10, -4 }, { -17621, 10, -4 }, { 738, 10, -4 }, { -28949, 10, -4 }, { 4572, 10, -3 }, { -17633, 10, -4 }, { 15255, 10, -4 }, { 2236, 10, -3 }, { 2301, 10, -4 }, { -4705, 10, -4 }, { -27746, 10, -4 }, { 25486, 10, -4 }, { -19363, 10, -4 }, { -6469, 10, -4 }, { 35329, 10, -4 }, { 25202, 10, -4 }, { 35898, 10, -4 }, { -2419, 10, -3 }, { -41213, 10, -4 }, { 4574, 10, -3 }, { 35046, 10, -4 }, { 18987, 10, -4 }, { 46024, 10, -4 }, { 2384, 10, -4 }, { 57, 10, -2 }, { -34036, 10, -4 }, { -51059, 10, -4 }, { 29058, 10, -4 }, { -47471, 10, -4 }, { 12405, 10, -4 }, { 25742, 10, -4 }, { -11876, 10, -4 }, { 18424, 10, -4 }, { 17515, 10, -4 }, { 36219, 10, -4 }, { -13863, 10, -4 }, { -44355, 10, -4 }, { 53706, 10, -4 }, { 54122, 10, -4 }, { 14246, 10, -4 }, { -212, 10, -3 }, { -31098, 10, -4 }, { -61485, 10, -4 }, { 39582, 10, -4 }, { 10022, 10, -4 }, { 33537, 10, -4 } }, z { { -26842, 10, -4 }, { 20301, 10, -4 }, { -9014, 10, -4 }, { 3591, 10, -4 }, { -17836, 10, -4 }, { 12344, 10, -4 }, { -20048, 10, -4 }, { 2888, 10, -4 }, { -1994, 10, -4 }, { -337, 10, -3 }, { 795, 10, -4 }, { -5646, 10, -4 }, { 2829, 10, -4 }, { 3371, 10, -4 }, { 189, 10, -3 }, { -12745, 10, -4 }, { -14637, 10, -4 }, { 4956, 10, -4 }, { -234, 10, -4 }, { 9204, 10, -4 }, { 9442, 10, -4 }, { 2565, 10, -4 }, { 12271, 10, -4 }, { 2734, 10, -4 }, { -1331, 10, -4 }, { 14395, 10, -4 }, { -5161, 10, -4 }, { -3054, 10, -4 }, { 14671, 10, -4 }, { 7794, 10, -4 }, { -1653, 10, -4 }, { 13846, 10, -4 }, { -5514, 10, -4 }, { -376, 10, -3 }, { -7045, 10, -4 }, { -7159, 10, -4 }, { -666, 10, -3 }, { 10929, 10, -4 }, { 10003, 10, -4 }, { -1815, 10, -4 }, { 16449, 10, -4 }, { 20102, 10, -4 }, { 1362, 10, -4 }, { -2792, 10, -4 }, { 19296, 10, -4 }, { 7139, 10, -4 }, { -384, 10, -4 }, { -7145, 10, -4 }, { -4037, 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 "001901E000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1117513, 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 { 50747, 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 { "10190108 129 18263080093841507383", "10305334 12 17912086049188731021", "10653451 467 17755310311965419483", "11227688 84 17550112901504644844", "11285246 1 18341898484738751210", "12202916 173 17623537119712779648", "12788726 201 18340479053797732080", "140371 6 18195250137979690724", "14659021 117 18412256268513700192", "15320467 1 17977390430292689002", "15322534 239 18337676321396481934", "15351339 4 18263906856800735075", "15721738 15 18193810834345513871", "15968369 26 17547827004146380917", "16628084 112 18412262822992665517", "17627616 140 18046905970263220439", "1979834 28 15164330092867303235", "20764821 26 18337393725797310304", "20775438 99 17334742750310558327", "21133410 171 17693040406701324526", "22121540 332 14811342033852022207", "23559900 14 17618778506407341057", "23572383 38 18052808436855556440", "325973 47 18123753325067769654", "437795 70 17697054547945550982", "437795 96 16463599811703164538", "4394409 98 17900784340980850097", "463206 1 18050854608502669040", "474144 1 17897142663991048954", "49967989 163 18192167091065514940", "50080093 196 17756699737283350331", "50677037 204 17473235709973805322", "5309563 4 17620764215801293670", "613672 6 18053934332209072920", "6371009 1 18263625295893231498" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66965, 10, -2 }, { 1007, 10, -2 }, { 929, 10, -2 }, { 167, 10, -2 }, { 1145, 10, -2 }, { 476, 10, -2 }, { 5, 10, -1 }, { -6, 10, -1 }, { 665, 10, -2 }, { -294, 10, -2 }, { -67, 10, -1 }, { -167, 10, -2 }, { 97, 10, -2 }, { -74, 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 { 14663, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3644, 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 "2012.02.08" }, value ivec { 1, 185, 125, 123, 86, 178, 183, 56, 102, 165, 10, 163, 23, 159, 69, 98, 40, 24, 34, 124, 45, 103, 173, 181, 30, 12, 133, 27, 95, 144, 112, 129, 177, 53, 105, 19, 100, 116, 4, 50, 73, 75, 132, 108, 140, 13, 67, 171, 81, 29, 62, 135, 66, 91, 28, 156, 168, 128, 114, 145, 70, 9, 136, 58, 122, 94, 52, 96, 182, 110, 37, 131, 106, 142, 46, 104, 63, 16, 175, 93, 120, 42, 176, 150, 137, 87, 31, 89, 167, 8, 151, 162, 179, 184, 149, 3, 113, 43, 170, 26, 17, 166, 2, 138, 160, 68, 109, 61, 148, 143, 20, 6, 134, 152, 180, 111, 82, 88, 130, 32, 21, 83, 157, 49, 161, 38, 174, 47, 119, 51, 92, 80, 79, 164, 154, 64, 90, 5, 18, 55, 139, 117, 22, 48, 158, 39, 97, 35, 57, 44, 74, 25, 172, 15, 76, 107, 54, 169, 153, 78, 59, 147, 127, 141, 71, 155, 33, 65, 126, 99, 115, 101, 118, 146, 121, 11, 85, 41, 77, 60, 36, 84, 7, 14, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "49", "1 -0.14", "10 -0.6", "11 -0.55", "12 0.11", "13 0.62", "14 0.12", "15 0.1", "16 0.62", "17 0.15", "18 0.09", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.54", "25 0.12", "26 -0.15", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 0.18", "33 -0.15", "34 -0.15", "35 1.16", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.34", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.24" } }, { 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 "2012.05.21" }, value slist { "10", "1 10 cation", "1 10 donor", "1 11 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 9 12 13 16 17 rings", "6 14 21 22 29 30 32 rings", "6 15 18 19 20 23 26 rings", "6 25 27 28 31 33 34 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }