PC-Compounds ::= { { id { id cid 16193654 }, 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 }, element { cl, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 22, 22 }, aid2 { 16, 10, 18, 11, 21, 22, 20, 8, 11, 15, 19, 20, 34, 9, 13, 10, 14, 12, 12, 23, 16, 24, 17, 25, 26, 27, 28, 17, 29, 20, 30, 31, 21, 32, 33, 35, 36, 37, 38, 39 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, 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, 38, 39 }, conformers { { x { { 48187, 10, -4 }, { -6443, 10, -4 }, { -7739, 10, -4 }, { -27951, 10, -4 }, { -16259, 10, -4 }, { 9939, 10, -4 }, { -28079, 10, -4 }, { 1658, 10, -3 }, { 11597, 10, -4 }, { -268, 10, -4 }, { -1477, 10, -4 }, { -6342, 10, -4 }, { 27965, 10, -4 }, { 1813, 10, -3 }, { 15172, 10, -4 }, { 34315, 10, -4 }, { 29373, 10, -4 }, { -23072, 10, -4 }, { -28264, 10, -4 }, { -22052, 10, -4 }, { -2144, 10, -3 }, { -21871, 10, -4 }, { -15048, 10, -4 }, { 32049, 10, -4 }, { 14699, 10, -4 }, { 9156, 10, -4 }, { 14927, 10, -4 }, { 25385, 10, -4 }, { 34133, 10, -4 }, { -28862, 10, -4 }, { -2833, 10, -3 }, { -23564, 10, -4 }, { -38832, 10, -4 }, { -32906, 10, -4 }, { -21952, 10, -4 }, { -1091, 10, -3 }, { -22672, 10, -4 }, { -11372, 10, -4 }, { -27129, 10, -4 } }, y { { 2356, 10, -4 }, { 24147, 10, -4 }, { -25721, 10, -4 }, { -19135, 10, -4 }, { 2815, 10, -3 }, { -17182, 10, -4 }, { 8455, 10, -4 }, { -5609, 10, -4 }, { 7287, 10, -4 }, { 8465, 10, -4 }, { -16191, 10, -4 }, { -2541, 10, -4 }, { -692, 10, -3 }, { 18412, 10, -4 }, { -3047, 10, -3 }, { 4257, 10, -4 }, { 16917, 10, -4 }, { 22758, 10, -4 }, { 3849, 10, -4 }, { 2029, 10, -3 }, { -963, 10, -3 }, { -31943, 10, -4 }, { -2071, 10, -4 }, { -16708, 10, -4 }, { 28573, 10, -4 }, { -3832, 10, -3 }, { -32074, 10, -4 }, { -31357, 10, -4 }, { 25772, 10, -4 }, { 1504, 10, -3 }, { 3225, 10, -3 }, { 11222, 10, -4 }, { 2993, 10, -4 }, { 2771, 10, -4 }, { -12916, 10, -4 }, { -8823, 10, -4 }, { -35794, 10, -4 }, { -31462, 10, -4 }, { -38767, 10, -4 } }, z { { -20132, 10, -4 }, { 19375, 10, -4 }, { 21291, 10, -4 }, { -13096, 10, -4 }, { -9826, 10, -4 }, { 8724, 10, -4 }, { -6282, 10, -4 }, { 3444, 10, -4 }, { 6371, 10, -4 }, { 15106, 10, -4 }, { 16638, 10, -4 }, { 19697, 10, -4 }, { -4759, 10, -4 }, { 687, 10, -4 }, { 5638, 10, -4 }, { -1013, 10, -3 }, { -7443, 10, -4 }, { 12519, 10, -4 }, { -19982, 10, -4 }, { -2348, 10, -4 }, { -21427, 10, -4 }, { -14063, 10, -4 }, { 26181, 10, -4 }, { -714, 10, -3 }, { 2449, 10, -4 }, { 10312, 10, -4 }, { -5186, 10, -4 }, { 9469, 10, -4 }, { -11578, 10, -4 }, { 17664, 10, -4 }, { 13984, 10, -4 }, { -26562, 10, -4 }, { -2273, 10, -3 }, { 612, 10, -4 }, { -31868, 10, -4 }, { -18473, 10, -4 }, { -24274, 10, -4 }, { -11041, 10, -4 }, { -7332, 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 "00F7187600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 541944, 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 { 3047, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 14423503785361659021", "121448 382 18335697273781648464", "12156800 1 11651157311429881711", "14817 1 16239223478944853921", "15664445 248 17904727276190006621", "16752209 62 17700389431173949581", "16945 1 18340192029670377969", "17349148 13 18334850598668273528", "17357779 13 17978239579370238008", "17492 54 16808120587781799023", "18981168 100 15502661438224536818", "20600515 1 16698329678734939417", "20645476 183 18198341758671203333", "22907989 373 17752507596241878124", "23419403 2 16738350051244912001", "23557571 272 17560219397633151688", "23598291 2 17906452125991144497", "238 59 17604420804225128437", "2818148 4 18341603816197948795", "484985 159 13469863428676158508", "57262259 84 17972621027681574514", "5845 1 12607406593694976256", "81228 2 17683270288147257592", "90525 40 17624695657260967817" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4309, 10, -1 }, { 568, 10, -2 }, { 366, 10, -2 }, { 243, 10, -2 }, { 5, 10, 0 }, { 134, 10, -2 }, { -6, 10, -2 }, { -41, 10, -2 }, { 487, 10, -2 }, { -24, 10, -1 }, { -56, 10, -2 }, { -95, 10, -2 }, { 63, 10, -2 }, { -119, 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 { 876144, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2529, 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, 78, 219, 101, 17, 115, 232, 258, 105, 3, 267, 62, 140, 61, 87, 71, 100, 126, 242, 218, 124, 152, 94, 135, 209, 22, 99, 221, 131, 48, 98, 162, 145, 156, 208, 191, 9, 104, 252, 41, 176, 205, 12, 154, 102, 14, 259, 136, 85, 109, 83, 144, 202, 33, 28, 250, 116, 93, 39, 204, 192, 65, 149, 155, 266, 177, 73, 46, 106, 67, 194, 147, 178, 224, 97, 239, 10, 30, 225, 189, 34, 153, 54, 217, 53, 134, 143, 132, 263, 113, 129, 164, 245, 249, 95, 260, 240, 229, 172, 51, 49, 82, 84, 210, 108, 118, 5, 90, 130, 226, 77, 183, 161, 268, 253, 18, 80, 247, 133, 42, 166, 222, 238, 6, 167, 114, 175, 169, 76, 7, 201, 251, 265, 213, 233, 120, 200, 23, 158, 241, 60, 214, 26, 4, 88, 107, 163, 262, 264, 141, 123, 31, 187, 206, 11, 20, 236, 127, 69, 151, 8, 110, 75, 150, 96, 173, 237, 196, 2, 66, 170, 111, 157, 57, 220, 32, 190, 186, 198, 38, 203, 199, 216, 180, 139, 63, 230, 223, 261, 103, 121, 72, 43, 25, 248, 211, 74, 184, 128, 13, 160, 235, 79, 146, 119, 50, 24, 70, 58, 15, 195, 185, 197, 174, 59, 81, 125, 86, 68, 159, 234, 21, 44, 47, 56, 19, 45, 207, 228, 255, 231, 52, 89, 148, 215, 246, 138, 243, 257, 91, 182, 16, 256, 55, 35, 212, 92, 142, 64, 171, 179, 254, 117, 36, 112, 244, 40, 29, 137, 193, 227, 122, 188, 181, 37, 165, 27, 168 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 0.07", "11 0.62", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.3", "16 0.18", "17 -0.15", "18 0.29", "19 0.3", "2 -0.33", "20 0.57", "21 0.28", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.57", "34 0.37", "4 -0.56", "5 -0.57", "6 -0.48", "7 -0.73", "8 0.12", "9 0.03" } }, { 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 { 7, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 6 8 9 10 11 12 rings", "6 8 9 13 14 16 17 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 2 } } }