PC-Compounds ::= { { id { id cid 54691636 }, 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 }, element { s, s, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 23, 23, 24, 24, 26, 26, 27 }, aid2 { 13, 15, 15, 19, 25, 25, 25, 16, 38, 21, 22, 12, 21, 29, 17, 22, 33, 28, 13, 14, 16, 15, 28, 20, 18, 23, 24, 25, 22, 30, 31, 21, 32, 26, 34, 27, 35, 27, 36, 37 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, triple, double, single, single, double, single, double, single, double, double, single, single, single, single, single, 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 }, conformers { { x { { -14709, 10, -4 }, { -9526, 10, -4 }, { 34141, 10, -4 }, { 16029, 10, -4 }, { 35368, 10, -4 }, { -21577, 10, -4 }, { -42163, 10, -4 }, { 13271, 10, -4 }, { -33085, 10, -4 }, { 19048, 10, -4 }, { -27092, 10, -4 }, { -26396, 10, -4 }, { -22793, 10, -4 }, { -22558, 10, -4 }, { -16062, 10, -4 }, { -25626, 10, -4 }, { 25112, 10, -4 }, { 29939, 10, -4 }, { 8146, 10, -4 }, { -32099, 10, -4 }, { -36252, 10, -4 }, { 13799, 10, -4 }, { 26226, 10, -4 }, { 3588, 10, -3 }, { 28878, 10, -4 }, { 32169, 10, -4 }, { 36996, 10, -4 }, { -25063, 10, -4 }, { -35656, 10, -4 }, { 13399, 10, -4 }, { 954, 10, -3 }, { -34573, 10, -4 }, { 1855, 10, -3 }, { 22768, 10, -4 }, { 39712, 10, -4 }, { 33045, 10, -4 }, { 41621, 10, -4 }, { -24229, 10, -4 } }, y { { 1577, 10, -4 }, { 31194, 10, -4 }, { -28766, 10, -4 }, { -1781, 10, -3 }, { -10024, 10, -4 }, { -28297, 10, -4 }, { -23403, 10, -4 }, { 3169, 10, -3 }, { -4653, 10, -4 }, { 10813, 10, -4 }, { 33348, 10, -4 }, { 814, 10, -4 }, { -7295, 10, -4 }, { 14351, 10, -4 }, { 1617, 10, -3 }, { -21181, 10, -4 }, { 4153, 10, -4 }, { -8864, 10, -4 }, { 27282, 10, -4 }, { -26533, 10, -4 }, { -18155, 10, -4 }, { 23679, 10, -4 }, { 10777, 10, -4 }, { -15258, 10, -4 }, { -16203, 10, -4 }, { 4383, 10, -4 }, { -8633, 10, -4 }, { 24844, 10, -4 }, { 1463, 10, -4 }, { 36177, 10, -4 }, { 19382, 10, -4 }, { -37088, 10, -4 }, { 5444, 10, -4 }, { 20833, 10, -4 }, { -25392, 10, -4 }, { 9529, 10, -4 }, { -1361, 10, -3 }, { -37571, 10, -4 } }, z { { -20753, 10, -4 }, { -18302, 10, -4 }, { -9108, 10, -4 }, { -14082, 10, -4 }, { -20064, 10, -4 }, { -1998, 10, -3 }, { 22722, 10, -4 }, { 2716, 10, -4 }, { 12814, 10, -4 }, { -6374, 10, -4 }, { 17223, 10, -4 }, { 1955, 10, -4 }, { -8609, 10, -4 }, { 171, 10, -4 }, { -11848, 10, -4 }, { -8955, 10, -4 }, { 4546, 10, -4 }, { 3202, 10, -4 }, { -20154, 10, -4 }, { 1531, 10, -4 }, { 13301, 10, -4 }, { -6582, 10, -4 }, { 16771, 10, -4 }, { 14081, 10, -4 }, { -9772, 10, -4 }, { 27653, 10, -4 }, { 26307, 10, -4 }, { 959, 10, -3 }, { 20498, 10, -4 }, { -23774, 10, -4 }, { -27581, 10, -4 }, { 1905, 10, -4 }, { -14993, 10, -4 }, { 18662, 10, -4 }, { 1328, 10, -3 }, { 37179, 10, -4 }, { 3478, 10, -3 }, { -18703, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342873400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 581051, 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 { 45742, 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 { "11421498 54 17907325456104075689", "11552529 35 18127664154778508128", "12156800 1 14035966691404138366", "12363563 72 17823397426920514490", "12553582 1 18261953075755733278", "12596599 1 18260551086845688833", "12712778 12 17397803702287519202", "13383661 66 9136084441789447955", "14848160 33 17751629090609192803", "150020 26 17914359908012749807", "15664445 248 16300368317267065445", "17138139 8 15892778493293524631", "17809404 112 18191276425441443787", "17974551 9 17487058855840877192", "20775530 9 18114176501211378211", "21421861 104 18045804517885122713", "23728640 28 17463663434645820913", "345986 75 18265904738479969897", "35225 105 17607255255244254177", "392239 28 17623835130414418008", "469060 322 16338304740810471662", "484985 159 15152136006325206984", "5283178 26 17981897336691611997", "6287921 2 18200035182602559052", "70634741 139 17548150931239638310" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52955, 10, -2 }, { 765, 10, -2 }, { 423, 10, -2 }, { 267, 10, -2 }, { 225, 10, -2 }, { 166, 10, -2 }, { 5, 10, -1 }, { -571, 10, -2 }, { 36, 10, -1 }, { -236, 10, -2 }, { -59, 10, -2 }, { 69, 10, -2 }, { -3, 10, -1 }, { 23, 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 { 1129469, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2966, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 11, 119, 88, 61, 169, 71, 63, 14, 66, 141, 187, 79, 26, 234, 159, 49, 78, 81, 231, 216, 179, 211, 160, 137, 243, 38, 7, 125, 147, 99, 30, 172, 138, 180, 90, 35, 56, 173, 58, 93, 235, 2, 227, 189, 131, 120, 77, 101, 115, 5, 177, 200, 89, 197, 135, 162, 43, 91, 102, 68, 132, 3, 10, 195, 53, 31, 40, 170, 229, 201, 6, 34, 106, 157, 233, 156, 215, 161, 149, 98, 42, 104, 228, 183, 226, 103, 191, 181, 75, 112, 12, 145, 210, 114, 165, 153, 124, 41, 134, 94, 139, 146, 28, 203, 32, 164, 69, 8, 240, 85, 128, 109, 206, 171, 4, 212, 54, 144, 209, 25, 87, 218, 166, 158, 29, 214, 205, 82, 70, 224, 65, 184, 193, 192, 9, 72, 51, 84, 47, 83, 57, 136, 204, 118, 154, 116, 23, 237, 151, 126, 176, 16, 230, 213, 39, 97, 21, 22, 241, 143, 50, 178, 202, 217, 55, 19, 18, 127, 220, 168, 167, 190, 117, 236, 67, 52, 174, 17, 242, 105, 74, 111, 108, 73, 207, 121, 92, 110, 194, 223, 13, 232, 185, 86, 80, 155, 113, 198, 188, 45, 37, 130, 196, 239, 123, 15, 20, 186, 48, 33, 27, 76, 152, 221, 46, 175, 60, 36, 148, 133, 199, 225, 222, 182, 100, 150, 238, 129, 62, 208, 163, 219, 44, 95, 122, 96, 107, 64, 140, 59, 142 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 -0.55", "11 -0.56", "12 0.06", "13 -0.01", "14 0.02", "15 0.1", "16 0.12", "17 0.12", "18 -0.14", "19 0.29", "2 -0.29", "20 -0.14", "21 0.62", "22 0.57", "23 -0.15", "24 -0.15", "25 1.16", "26 -0.15", "27 -0.15", "28 0.54", "29 0.37", "3 -0.34", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "4 -0.34", "5 -0.34", "6 -0.53", "7 -0.57", "8 -0.57", "9 -0.49" } }, { 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 { 6, 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 { "9", "1 10 donor", "1 11 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 1 12 13 14 15 rings", "6 17 18 23 24 26 27 rings", "6 9 12 13 16 20 21 rings" } } }, count { heavy-atom 28, 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 27 } } }