PC-Compounds ::= { { id { id cid 166760 }, 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 { p, o, o, o, o, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 24 }, aid2 { 5, 6, 7, 8, 17, 18, 15, 31, 16, 32, 19, 38, 39, 23, 24, 17, 20, 21, 21, 22, 20, 24, 34, 23, 36, 37, 16, 17, 25, 18, 26, 27, 19, 28, 29, 30, 22, 33, 23, 35 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 15, above 3, top 17, bottom 16, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 15, bottom 18, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 11, bottom 15, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 16, bottom 19, below 28, parity clockwise, type tetrahedral } }, 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 { { 50742, 10, -4 }, { 11398, 10, -4 }, { -6601, 10, -4 }, { 13591, 10, -4 }, { 36315, 10, -4 }, { 60337, 10, -4 }, { 49168, 10, -4 }, { 55446, 10, -4 }, { -46196, 10, -4 }, { -52088, 10, -4 }, { -9701, 10, -4 }, { -15858, 10, -4 }, { -30894, 10, -4 }, { -46726, 10, -4 }, { 3139, 10, -4 }, { 16243, 10, -4 }, { -869, 10, -4 }, { 22424, 10, -4 }, { 31155, 10, -4 }, { -23376, 10, -4 }, { -5661, 10, -4 }, { -26932, 10, -4 }, { -40241, 10, -4 }, { -44815, 10, -4 }, { 4779, 10, -4 }, { 22445, 10, -4 }, { -5773, 10, -4 }, { 28108, 10, -4 }, { 25337, 10, -4 }, { 39225, 10, -4 }, { -7628, 10, -4 }, { 22167, 10, -4 }, { 4741, 10, -4 }, { -25918, 10, -4 }, { -49658, 10, -4 }, { -56132, 10, -4 }, { -42326, 10, -4 }, { 69984, 10, -4 }, { 56533, 10, -4 } }, y { { 12899, 10, -4 }, { -5719, 10, -4 }, { -27048, 10, -4 }, { -35428, 10, -4 }, { 6292, 10, -4 }, { -1, 10, -3 }, { 18344, 10, -4 }, { 23043, 10, -4 }, { 24572, 10, -4 }, { -19991, 10, -4 }, { 1208, 10, -4 }, { 22086, 10, -4 }, { -9779, 10, -4 }, { 19158, 10, -4 }, { -17579, 10, -4 }, { -23931, 10, -4 }, { -10206, 10, -4 }, { -13105, 10, -4 }, { -3384, 10, -4 }, { 1306, 10, -4 }, { 13927, 10, -4 }, { 14283, 10, -4 }, { 19533, 10, -4 }, { -10473, 10, -4 }, { -10617, 10, -4 }, { -27098, 10, -4 }, { -16763, 10, -4 }, { -17293, 10, -4 }, { 198, 10, -3 }, { -8801, 10, -4 }, { -33455, 10, -4 }, { -3897, 10, -3 }, { 16683, 10, -4 }, { -18467, 10, -4 }, { -897, 10, -4 }, { 22806, 10, -4 }, { 15256, 10, -4 }, { 1361, 10, -4 }, { 23442, 10, -4 } }, z { { 1767, 10, -4 }, { 9587, 10, -4 }, { -13067, 10, -4 }, { 3076, 10, -4 }, { 4993, 10, -4 }, { 99, 10, -4 }, { -13379, 10, -4 }, { 11776, 10, -4 }, { 7926, 10, -4 }, { 7666, 10, -4 }, { 1227, 10, -4 }, { -3332, 10, -4 }, { 4535, 10, -4 }, { -1421, 10, -3 }, { -9175, 10, -4 }, { -496, 10, -3 }, { 3511, 10, -4 }, { 3832, 10, -4 }, { -3978, 10, -4 }, { 1708, 10, -4 }, { -1835, 10, -4 }, { -1132, 10, -4 }, { -1842, 10, -4 }, { 5208, 10, -4 }, { -17481, 10, -4 }, { -13392, 10, -4 }, { 10788, 10, -4 }, { 12213, 10, -4 }, { -11541, 10, -4 }, { -9003, 10, -4 }, { -5826, 10, -4 }, { 5986, 10, -4 }, { -2901, 10, -4 }, { 6216, 10, -4 }, { 3318, 10, -4 }, { -15277, 10, -4 }, { -22484, 10, -4 }, { -1034, 10, -4 }, { -17379, 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 "00028B6800000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 279996, 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 { 81251, 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 { "10498660 4 18411421687437431900", "10670039 82 18188505631187290492", "10906281 52 18189074099951698699", "11488393 25 17559691541937199390", "12390115 104 18272385164754933753", "12403259 118 18113614612336950956", "12403259 415 18272932756638417200", "13140716 1 17906739451061322595", "1454969 45 18341050843421732391", "14787075 74 17969785361460815691", "14790565 3 18412549833485803744", "15196674 1 18409450267383459008", "17980427 23 17821738255574410381", "21033648 144 18263639563642557965", "23227448 37 18128251388635568700", "23557571 272 18410584984594513631", "23559900 14 18122622747562467483", "2838139 119 18339913832244688420", "350125 39 18338803432874758521", "474 4 18334297526754777100", "474229 33 18337392741901919314", "5104073 3 18335140843219227243", "6442390 28 18411984689125704506", "67856867 119 18263073328102568834", "9709674 26 17910112409264660279", "9981440 41 18260831513924394962" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42501, 10, -2 }, { 1198, 10, -2 }, { 337, 10, -2 }, { 1, 10, 0 }, { 652, 10, -2 }, { 11, 10, -1 }, { 17, 10, -2 }, { -765, 10, -2 }, { -126, 10, -2 }, { -55, 10, -2 }, { 28, 10, -2 }, { 4, 10, -2 }, { -8, 10, -2 }, { 9, 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 { 876357, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 246, 10, 0 } } } } }, 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 { 6, 192, 134, 102, 190, 131, 63, 121, 64, 96, 38, 112, 34, 167, 182, 126, 23, 115, 142, 130, 113, 107, 104, 46, 128, 166, 86, 150, 39, 133, 54, 40, 188, 99, 147, 191, 156, 138, 125, 162, 184, 100, 159, 148, 43, 110, 139, 172, 33, 183, 30, 19, 122, 13, 55, 90, 111, 179, 41, 82, 61, 158, 45, 24, 18, 185, 20, 153, 92, 176, 118, 44, 57, 73, 37, 105, 117, 101, 58, 51, 186, 141, 154, 4, 95, 189, 157, 3, 94, 136, 181, 124, 7, 144, 80, 15, 135, 180, 187, 78, 35, 163, 70, 87, 49, 74, 132, 85, 123, 65, 155, 170, 175, 59, 42, 66, 116, 79, 5, 71, 165, 14, 28, 109, 169, 75, 161, 1, 97, 129, 32, 67, 60, 16, 76, 108, 137, 98, 91, 47, 164, 151, 12, 56, 77, 93, 36, 26, 27, 120, 89, 149, 69, 140, 178, 88, 10, 127, 53, 83, 48, 9, 52, 84, 145, 171, 103, 146, 168, 11, 106, 50, 143, 174, 177, 17, 25, 152, 72, 31, 68, 2, 22, 81, 29, 119, 62, 160, 114, 8, 173, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 1.51", "10 -0.57", "11 0.05", "12 -0.57", "13 -0.49", "14 -0.8", "15 0.28", "16 0.28", "17 0.54", "18 0.28", "19 0.28", "2 -0.56", "20 -0.09", "21 0.04", "22 0.14", "23 0.72", "24 0.57", "3 -0.68", "31 0.4", "32 0.4", "33 0.15", "34 0.37", "35 0.06", "36 0.37", "37 0.37", "38 0.5", "39 0.5", "4 -0.68", "5 -0.55", "6 -0.77", "7 -0.77", "8 -0.7", "9 -0.57" } }, { 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 { 8, 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 { "16", "1 10 acceptor", "1 13 donor", "1 14 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 11 12 21 cation", "4 1 6 7 8 anion", "5 11 12 20 21 22 rings", "5 2 15 16 17 18 rings" } } }, count { heavy-atom 24, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }