PC-Compounds ::= { { id { id cid 56721071 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 21, 21, 22 }, aid2 { 17, 39, 20, 40, 5, 6, 9, 12, 13, 7, 23, 24, 8, 25, 26, 10, 12, 14, 15, 27, 28, 29, 11, 30, 13, 16, 31, 19, 17, 32, 18, 33, 21, 34, 20, 20, 35, 22, 36, 22, 37, 38 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { -27133, 10, -4 }, { -53504, 10, -4 }, { -7856, 10, -4 }, { 32075, 10, -4 }, { 5244, 10, -4 }, { -14298, 10, -4 }, { 15644, 10, -4 }, { -2471, 10, -3 }, { -16301, 10, -4 }, { 18802, 10, -4 }, { 28646, 10, -4 }, { 22514, 10, -4 }, { 35121, 10, -4 }, { -21123, 10, -4 }, { -37943, 10, -4 }, { 32074, 10, -4 }, { -30767, 10, -4 }, { -47587, 10, -4 }, { 449, 10, -2 }, { -43999, 10, -4 }, { 41891, 10, -4 }, { 48311, 10, -4 }, { 4537, 10, -4 }, { 8812, 10, -4 }, { -18514, 10, -4 }, { -7104, 10, -4 }, { -26013, 10, -4 }, { -18054, 10, -4 }, { -11675, 10, -4 }, { 1365, 10, -3 }, { 20552, 10, -4 }, { -108, 10, -2 }, { -40883, 10, -4 }, { 27109, 10, -4 }, { -5786, 10, -3 }, { 50077, 10, -4 }, { 44512, 10, -4 }, { 55984, 10, -4 }, { -17605, 10, -4 }, { -62057, 10, -4 } }, y { { -28342, 10, -4 }, { -22945, 10, -4 }, { 2023, 10, -3 }, { 9714, 10, -4 }, { 26487, 10, -4 }, { 17678, 10, -4 }, { 16722, 10, -4 }, { 6848, 10, -4 }, { 28714, 10, -4 }, { 5757, 10, -4 }, { -3314, 10, -4 }, { 18229, 10, -4 }, { -919, 10, -4 }, { -5895, 10, -4 }, { 9555, 10, -4 }, { -14516, 10, -4 }, { -15931, 10, -4 }, { -481, 10, -4 }, { -9931, 10, -4 }, { -13224, 10, -4 }, { -23367, 10, -4 }, { -21067, 10, -4 }, { 34896, 10, -4 }, { 30868, 10, -4 }, { 26889, 10, -4 }, { 14087, 10, -4 }, { 24025, 10, -4 }, { 38563, 10, -4 }, { 30215, 10, -4 }, { 422, 10, -3 }, { 26565, 10, -4 }, { -8045, 10, -4 }, { 19437, 10, -4 }, { -16409, 10, -4 }, { 1764, 10, -4 }, { -8355, 10, -4 }, { -32012, 10, -4 }, { -27921, 10, -4 }, { -2836, 10, -3 }, { -19264, 10, -4 } }, z { { -5436, 10, -4 }, { 149, 10, -3 }, { -7715, 10, -4 }, { 1472, 10, -3 }, { -5702, 10, -4 }, { 5151, 10, -4 }, { -1519, 10, -4 }, { 4157, 10, -4 }, { -16097, 10, -4 }, { -941, 10, -3 }, { -5261, 10, -4 }, { 10355, 10, -4 }, { 704, 10, -3 }, { -24, 10, -3 }, { 7641, 10, -4 }, { -13023, 10, -4 }, { -1151, 10, -4 }, { 6729, 10, -4 }, { 11156, 10, -4 }, { 2334, 10, -4 }, { -8662, 10, -4 }, { 3442, 10, -4 }, { 1336, 10, -4 }, { -15132, 10, -4 }, { 9402, 10, -4 }, { 12631, 10, -4 }, { -18017, 10, -4 }, { -11613, 10, -4 }, { -2592, 10, -3 }, { -18874, 10, -4 }, { 17028, 10, -4 }, { -2894, 10, -4 }, { 11074, 10, -4 }, { -22514, 10, -4 }, { 9473, 10, -4 }, { 20601, 10, -4 }, { -14684, 10, -4 }, { 6922, 10, -4 }, { -7393, 10, -4 }, { 4298, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03617EAF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 646845, 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 { 35557, 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 { "10042902 136 18410584989084783582", "10928967 22 18260555493408606419", "10968037 57 18409733941504731649", "11552529 35 17703218624134915550", "11720765 8 11964482541795228304", "11796584 16 17684925809562444314", "12107183 9 18269286672959682545", "12363563 72 18260272944737011280", "12403259 327 16773238512713417171", "12422481 6 18197522708987715555", "12553582 1 18260271840866956751", "12633257 1 17987533540796329377", "12714826 92 18115309955934597964", "12892183 10 17846778533116771169", "13402501 40 18271249300861840870", "13533116 47 18200031888721495027", "13551218 46 18341336690838687227", "13583140 156 16988551420847380409", "1420 369 18409450288636924931", "14251740 57 18271815682404441311", "14251751 18 18335980870530108786", "14429115 67 18340485676995823063", "15052358 14 18042390367072735397", "15352361 1 18410576179901078762", "15885798 251 18334295379144398685", "16752209 62 17386000620381152169", "17492 89 18266465497736968619", "1813 80 17821730558813907909", "19141452 34 18341052934885968297", "20403669 9 18410575054603900942", "20621476 91 18263344959551885482", "20775530 9 18413387644144960322", "21049683 118 12319465355358589533", "21864079 5 9367352517776904621", "235170 7 13912612636239020915", "23559900 14 18273220810840640089", "316301 35 18338794520949527298", "341906 21 11167641180304028980", "44062 13 18186800245481065325", "508706 21 18265331694883989015", "5104073 3 18200887265818180563", "5207 123 18408600375313504365", "56633871 153 18340497673066756531", "6823239 73 17774182153080466646", "7970288 3 18260548922135270547", "8988823 20 17560511932530567809", "9709674 26 18337113491955333227" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43105, 10, -2 }, { 1103, 10, -2 }, { 332, 10, -2 }, { 124, 10, -2 }, { 193, 10, -2 }, { 13, 10, -2 }, { 9, 10, -2 }, { -904, 10, -2 }, { -217, 10, -2 }, { 1, 10, 0 }, { 94, 10, -2 }, { -78, 10, -2 }, { 39, 10, -2 }, { 75, 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 { 939999, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 235, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 66, 185, 121, 166, 173, 73, 29, 46, 69, 234, 96, 48, 184, 15, 94, 241, 80, 114, 164, 11, 125, 63, 153, 151, 41, 52, 229, 208, 61, 174, 50, 167, 139, 24, 210, 147, 4, 58, 180, 88, 226, 130, 175, 85, 179, 202, 36, 47, 183, 43, 113, 95, 28, 135, 62, 33, 224, 243, 110, 197, 137, 118, 84, 194, 163, 131, 6, 53, 144, 215, 150, 92, 207, 157, 34, 165, 218, 3, 156, 159, 212, 225, 201, 142, 149, 25, 89, 232, 57, 40, 235, 228, 141, 72, 126, 187, 120, 219, 102, 106, 216, 90, 222, 136, 78, 2, 26, 143, 169, 160, 45, 161, 172, 148, 98, 54, 181, 204, 22, 42, 86, 64, 199, 71, 59, 223, 99, 67, 123, 111, 75, 227, 170, 21, 38, 31, 154, 200, 8, 105, 44, 119, 242, 233, 5, 104, 35, 68, 81, 190, 108, 23, 211, 112, 214, 182, 77, 87, 122, 49, 7, 158, 14, 39, 162, 103, 171, 9, 16, 32, 70, 56, 115, 12, 230, 195, 191, 100, 116, 27, 221, 51, 82, 134, 231, 91, 20, 196, 140, 176, 236, 83, 186, 213, 132, 18, 129, 152, 155, 109, 13, 55, 178, 101, 138, 17, 74, 193, 238, 198, 107, 206, 146, 188, 19, 209, 205, 79, 189, 37, 128, 237, 76, 177, 239, 10, 124, 30, 60, 65, 220, 244, 203, 217, 192, 133, 240, 145, 168, 93, 97, 127, 117 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.53", "10 -0.15", "12 0.16", "13 0.31", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.08", "21 -0.15", "22 -0.15", "3 -0.81", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.62", "40 0.45", "5 0.41", "6 0.41", "7 -0.14", "8 -0.14", "9 0.27" } }, { 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 { 4, 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 { "7", "1 1 donor", "1 2 donor", "1 3 cation", "1 4 acceptor", "6 11 13 16 19 21 22 rings", "6 4 7 10 11 12 13 rings", "6 8 14 15 17 18 20 rings" } } }, count { heavy-atom 22, 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 10 } } }