PC-Compound ::= { id { id cid 4449378 }, 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 }, element { cl, s, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 18, 18, 19, 19, 19 }, aid2 { 18, 10, 11, 17, 19, 16, 17, 11, 16, 24, 8, 9, 10, 11, 17, 15, 20, 21, 14, 13, 16, 22, 23, 18, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, double, double, single, single, single, single, single, 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 } }, 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 }, conformers { { x { { 60052, 10, -4 }, { -6762, 10, -4 }, { -4972, 10, -4 }, { 2052, 10, -3 }, { -24777, 10, -4 }, { 917, 10, -3 }, { -27127, 10, -4 }, { -15648, 10, -4 }, { -41111, 10, -4 }, { -23729, 10, -4 }, { -4188, 10, -4 }, { 331, 10, -2 }, { 45689, 10, -4 }, { -32598, 10, -4 }, { -46611, 10, -4 }, { 20299, 10, -4 }, { -15867, 10, -4 }, { 58605, 10, -4 }, { -4044, 10, -4 }, { -41952, 10, -4 }, { -47641, 10, -4 }, { 3296, 10, -3 }, { 32869, 10, -4 }, { 10654, 10, -4 }, { 45608, 10, -4 }, { 45582, 10, -4 }, { -37876, 10, -4 }, { -27151, 10, -4 }, { -40078, 10, -4 }, { -46702, 10, -4 }, { -5688, 10, -3 }, { -40609, 10, -4 }, { 59107, 10, -4 }, { 67272, 10, -4 }, { -3514, 10, -4 }, { -12608, 10, -4 }, { 5118, 10, -4 } }, y { { -9347, 10, -4 }, { 20811, 10, -4 }, { -23173, 10, -4 }, { 20529, 10, -4 }, { -24564, 10, -4 }, { -81, 10, -4 }, { 5157, 10, -4 }, { -3284, 10, -4 }, { 185, 10, -4 }, { 18503, 10, -4 }, { 4013, 10, -4 }, { 1, 10, -4 }, { 8679, 10, -4 }, { 30351, 10, -4 }, { -1473, 10, -4 }, { 827, 10, -3 }, { -17698, 10, -4 }, { 574, 10, -4 }, { -37454, 10, -4 }, { -9329, 10, -4 }, { 7101, 10, -4 }, { -6654, 10, -4 }, { -6224, 10, -4 }, { -10138, 10, -4 }, { 15611, 10, -4 }, { 14899, 10, -4 }, { 30954, 10, -4 }, { 3975, 10, -3 }, { 29736, 10, -4 }, { 8086, 10, -4 }, { -5244, 10, -4 }, { -8499, 10, -4 }, { -615, 10, -3 }, { 7241, 10, -4 }, { -41414, 10, -4 }, { -41664, 10, -4 }, { -40155, 10, -4 } }, z { { -1319, 10, -3 }, { 1526, 10, -4 }, { 6822, 10, -4 }, { 1708, 10, -4 }, { -4828, 10, -4 }, { 1153, 10, -4 }, { 969, 10, -4 }, { 859, 10, -4 }, { 736, 10, -4 }, { 1327, 10, -4 }, { 1134, 10, -4 }, { 1365, 10, -4 }, { 1684, 10, -4 }, { 1555, 10, -4 }, { -1342, 10, -3 }, { 1451, 10, -4 }, { 513, 10, -4 }, { 15, 10, -2 }, { 7136, 10, -4 }, { 6111, 10, -4 }, { 6208, 10, -4 }, { 10079, 10, -4 }, { -7648, 10, -4 }, { 912, 10, -4 }, { -6825, 10, -4 }, { 10722, 10, -4 }, { 11132, 10, -4 }, { 164, 10, -4 }, { -6419, 10, -4 }, { -18764, 10, -4 }, { -13057, 10, -4 }, { -19284, 10, -4 }, { 10118, 10, -4 }, { 1846, 10, -4 }, { -3047, 10, -4 }, { 12482, 10, -4 }, { 12453, 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 "0043E46200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 359511, 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 { 25372, 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 { "10411042 1 18050567649364775107", "10616163 171 18410857698529322722", "10693767 8 17627207285928227007", "11315181 36 18186803599987868288", "11458722 379 18409728469442362650", "11578080 2 17316471805046381117", "12390115 104 18127986217149381793", "12555020 224 18410568504789278918", "13140716 1 18194407916773242849", "14115302 16 18261397797035947700", "14251740 79 18341898493302331746", "14790565 3 18122068602624085080", "15042514 8 18264496259526557763", "15048467 5 12685084865794343765", "16752209 62 18410001126909282609", "167882 2 17758672257206840701", "16945 1 18411408528142693361", "17870717 6 18343032090149213118", "200 152 17060618918947601252", "20510252 161 18343864390218370153", "20645477 70 17060346189389345716", "20871999 31 18410579470441996716", "21267235 1 18410300228310294137", "21637258 2 15410598325278639573", "22849339 104 18264510510328539254", "23175994 123 17346884455268223088", "23366157 5 17681553632489461755", "23402539 116 18343013402678196117", "23419403 2 13324281676935538071", "23559900 14 18269831077154538040", "266924 87 18192136110849249837", "2748010 2 17835795670981735625", "283562 15 18412540990749294257", "3004659 81 18261960631811436758", "335352 9 18411699907097899381", "3759504 43 17603866727932655587", "4214541 1 18412545392916718560", "43471831 8 18263639580959440483", "559249 180 18338796698613535866", "58051976 100 18186519942740197990", "59755656 215 18341329998614631759", "59755656 520 17916314831365786273", "7364860 26 17834392324608545089", "8809292 202 18339643455220331792", "9709674 26 18268994361700848854" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37414, 10, -2 }, { 1084, 10, -2 }, { 329, 10, -2 }, { 88, 10, -2 }, { 1719, 10, -2 }, { 207, 10, -2 }, { 24, 10, -2 }, { -121, 10, -2 }, { 346, 10, -2 }, { -263, 10, -2 }, { -74, 10, -2 }, { 1, 10, -1 }, { 26, 10, -2 }, { 21, 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 { 736938, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2269, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 114, 23, 66, 95, 85, 48, 139, 61, 122, 132, 128, 136, 91, 127, 131, 56, 27, 84, 121, 140, 58, 133, 68, 126, 134, 79, 21, 96, 13, 97, 69, 64, 78, 135, 18, 20, 28, 62, 80, 109, 106, 19, 47, 15, 67, 53, 120, 49, 137, 70, 141, 7, 41, 2, 110, 24, 34, 88, 73, 92, 102, 16, 52, 129, 8, 138, 46, 75, 5, 42, 105, 36, 86, 11, 100, 22, 90, 125, 59, 30, 17, 111, 38, 9, 6, 115, 63, 99, 44, 72, 113, 89, 39, 65, 77, 118, 33, 124, 130, 76, 98, 32, 123, 93, 37, 74, 54, 112, 4, 117, 57, 25, 81, 83, 26, 45, 40, 31, 87, 71, 116, 50, 107, 55, 119, 43, 101, 35, 10, 108, 82, 3, 51, 103, 12, 60, 14, 94, 104 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "18", "1 -0.29", "10 -0.14", "11 0.1", "12 0.06", "14 0.18", "16 0.57", "17 0.81", "18 0.29", "19 0.28", "2 -0.08", "24 0.37", "3 -0.43", "4 -0.57", "5 -0.57", "6 -0.49", "7 -0.18", "8 -0.09", "9 0.18" } }, { 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 { 8, 10, 0 } }, { 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 { "5", "1 15 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 2 7 8 10 11 rings" } } }, count { heavy-atom 19, 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 4 } }