PC-Compounds ::= { { id { id cid 176863 }, 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 }, element { o, o, o, n, n, 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, 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, 4, 4, 4, 5, 5, 6, 6, 7, 7, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34 }, aid2 { 15, 47, 15, 17, 14, 16, 17, 7, 33, 8, 33, 8, 65, 10, 11, 14, 15, 12, 35, 36, 13, 37, 38, 13, 39, 40, 41, 42, 43, 44, 19, 45, 46, 18, 20, 48, 49, 21, 22, 23, 50, 51, 24, 52, 25, 53, 27, 54, 55, 26, 56, 26, 57, 28, 58, 59, 60, 29, 30, 31, 33, 32, 61, 34, 62, 34, 63, 64 }, order { single, single, double, double, 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, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 12555, 10, -4 }, { 34297, 10, -4 }, { 39041, 10, -4 }, { 23282, 10, -4 }, { -3579, 10, -3 }, { -39684, 10, -4 }, { -31236, 10, -4 }, { -33328, 10, -4 }, { 27585, 10, -4 }, { 23632, 10, -4 }, { 42535, 10, -4 }, { 36354, 10, -4 }, { 47686, 10, -4 }, { 19271, 10, -4 }, { 25533, 10, -4 }, { 162, 10, -2 }, { 33287, 10, -4 }, { 3689, 10, -3 }, { 1404, 10, -4 }, { 4789, 10, -3 }, { -3323, 10, -4 }, { -7419, 10, -4 }, { 51015, 10, -4 }, { -1707, 10, -3 }, { -21166, 10, -4 }, { -2599, 10, -3 }, { 61681, 10, -4 }, { -4025, 10, -3 }, { -47424, 10, -4 }, { -46902, 10, -4 }, { -61167, 10, -4 }, { -60646, 10, -4 }, { -40968, 10, -4 }, { -67778, 10, -4 }, { 15781, 10, -4 }, { 19976, 10, -4 }, { 4402, 10, -3 }, { 48306, 10, -4 }, { 36828, 10, -4 }, { 36743, 10, -4 }, { 57106, 10, -4 }, { 49253, 10, -4 }, { 20694, 10, -4 }, { 8565, 10, -4 }, { 18556, 10, -4 }, { 19568, 10, -4 }, { 11009, 10, -4 }, { 40277, 10, -4 }, { 27903, 10, -4 }, { 44762, 10, -4 }, { 56969, 10, -4 }, { 3447, 10, -4 }, { -3798, 10, -4 }, { 54437, 10, -4 }, { 41924, 10, -4 }, { -20662, 10, -4 }, { -27983, 10, -4 }, { 71018, 10, -4 }, { 58413, 10, -4 }, { 63771, 10, -4 }, { -41522, 10, -4 }, { -66893, 10, -4 }, { -65795, 10, -4 }, { -78479, 10, -4 }, { -26474, 10, -4 } }, y { { 23026, 10, -4 }, { 18493, 10, -4 }, { -6215, 10, -4 }, { -3236, 10, -4 }, { 10953, 10, -4 }, { 21214, 10, -4 }, { 23545, 10, -4 }, { 30012, 10, -4 }, { 21027, 10, -4 }, { 34964, 10, -4 }, { 1948, 10, -3 }, { 41012, 10, -4 }, { 33776, 10, -4 }, { 9859, 10, -4 }, { 20653, 10, -4 }, { -7759, 10, -4 }, { -10389, 10, -4 }, { -2397, 10, -3 }, { -8838, 10, -4 }, { -31071, 10, -4 }, { -14841, 10, -4 }, { -3823, 10, -4 }, { -44808, 10, -4 }, { -15843, 10, -4 }, { -4825, 10, -4 }, { -10834, 10, -4 }, { -52053, 10, -4 }, { -11881, 10, -4 }, { -1885, 10, -4 }, { -23251, 10, -4 }, { -3253, 10, -4 }, { -24618, 10, -4 }, { 9999, 10, -4 }, { -1462, 10, -3 }, { 34533, 10, -4 }, { 41564, 10, -4 }, { 15251, 10, -4 }, { 13516, 10, -4 }, { 51851, 10, -4 }, { 38994, 10, -4 }, { 34466, 10, -4 }, { 37945, 10, -4 }, { 9989, 10, -4 }, { 11548, 10, -4 }, { -1451, 10, -4 }, { -177, 10, -2 }, { 22815, 10, -4 }, { -22516, 10, -4 }, { -30241, 10, -4 }, { -32205, 10, -4 }, { -2491, 10, -3 }, { -18914, 10, -4 }, { 833, 10, -4 }, { -43705, 10, -4 }, { -50929, 10, -4 }, { -20578, 10, -4 }, { -874, 10, -4 }, { -46341, 10, -4 }, { -53618, 10, -4 }, { -61845, 10, -4 }, { -31161, 10, -4 }, { 4441, 10, -4 }, { -33467, 10, -4 }, { -15686, 10, -4 }, { 27921, 10, -4 } }, z { { 19418, 10, -4 }, { 24546, 10, -4 }, { -16658, 10, -4 }, { 98, 10, -4 }, { -20556, 10, -4 }, { -749, 10, -4 }, { -1994, 10, -3 }, { -8389, 10, -4 }, { 1376, 10, -4 }, { -39, 10, -2 }, { -1854, 10, -4 }, { -9817, 10, -4 }, { -2776, 10, -4 }, { -4898, 10, -4 }, { 16309, 10, -4 }, { 1205, 10, -3 }, { -6571, 10, -4 }, { -692, 10, -4 }, { 9741, 10, -4 }, { -86, 10, -2 }, { -1869, 10, -4 }, { 19237, 10, -4 }, { -2678, 10, -4 }, { -4016, 10, -4 }, { 17092, 10, -4 }, { 5465, 10, -4 }, { -10732, 10, -4 }, { 3244, 10, -4 }, { -3375, 10, -4 }, { 7891, 10, -4 }, { -5332, 10, -4 }, { 5935, 10, -4 }, { -8325, 10, -4 }, { -676, 10, -4 }, { -11532, 10, -4 }, { 4058, 10, -4 }, { -1182, 10, -3 }, { 5272, 10, -4 }, { -8416, 10, -4 }, { -2059, 10, -3 }, { -8293, 10, -4 }, { 724, 10, -3 }, { -15784, 10, -4 }, { -3358, 10, -4 }, { 20594, 10, -4 }, { 15098, 10, -4 }, { 29102, 10, -4 }, { 9629, 10, -4 }, { -691, 10, -4 }, { -19056, 10, -4 }, { -8666, 10, -4 }, { -9324, 10, -4 }, { 28359, 10, -4 }, { 7677, 10, -4 }, { -2457, 10, -4 }, { -13122, 10, -4 }, { 24588, 10, -4 }, { -10907, 10, -4 }, { -21062, 10, -4 }, { -6312, 10, -4 }, { 13069, 10, -4 }, { -1046, 10, -3 }, { 9559, 10, -4 }, { -2197, 10, -4 }, { -27756, 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 "0002B2DF00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 918642, 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 { 50802, 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 17478616063003767603", "10864689 126 17899126114939683341", "11007060 377 11677179109290293598", "11720765 8 18342452596214285088", "12166972 35 18271246023717339322", "12596602 18 16516795035090924761", "13402501 40 18043808917023874869", "13540713 5 17844554169764702160", "13757389 114 17109897080933655756", "13782708 43 18343021099650506815", "15961568 22 17896878953300176989", "16992752 21 18122919625563656630", "17909252 39 18412548703898218904", "1813 80 15195573424624473179", "19311894 1 18049725122504161477", "19611394 137 17100035479360029531", "23522609 53 17701286787512555659", "23559900 14 18335420162523722923", "34797466 226 18262800795722476579", "42626532 9 17823157699073764619", "44802255 64 17324112668178806948", "46194498 28 18408887360269045094", "513532 50 17895193359225082914", "57527293 21 18201168745454660479", "6695519 79 17550692327132215586", "6697151 62 18195505035703996910" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65719, 10, -2 }, { 152, 10, -1 }, { 57, 10, -1 }, { 166, 10, -2 }, { 1124, 10, -2 }, { 209, 10, -2 }, { 47, 10, -2 }, { 956, 10, -2 }, { -382, 10, -2 }, { -1261, 10, -2 }, { -181, 10, -2 }, { -22, 10, -2 }, { -74, 10, -2 }, { 32, 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 { 1413764, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 364, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 28, 12, 3, 27, 16, 39, 56, 53, 45, 40, 55, 5, 21, 34, 47, 38, 29, 35, 24, 50, 4, 49, 43, 57, 41, 10, 1, 44, 13, 17, 32, 22, 52, 51, 7, 18, 30, 20, 33, 46, 37, 8, 26, 36, 19, 48, 23, 42, 6, 31, 54, 15, 9, 14, 11, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.65", "14 0.3", "15 0.66", "16 0.44", "17 0.57", "18 0.06", "19 -0.14", "2 -0.57", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "29 0.05", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.46", "34 -0.15", "4 -0.66", "47 0.5", "5 -0.71", "52 0.15", "53 0.15", "56 0.15", "57 0.15", "6 -0.23", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.27", "7 0.57", "8 -0.42", "9 0.06" } }, { 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 { 12, 10, 0 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "3 1 2 15 anion", "3 5 6 33 cation", "5 5 6 7 8 33 rings", "5 9 10 11 12 13 rings", "6 19 21 22 24 25 26 rings", "6 28 29 30 31 32 34 rings" } } }, count { heavy-atom 34, 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 2 } } }