PC-Compounds ::= { { id { id cid 24792315 }, 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, o, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 19, 23, 23, 23 }, aid2 { 13, 17, 21, 22, 20, 11, 12, 13, 12, 15, 7, 12, 13, 20, 22, 35, 10, 21, 22, 14, 16, 15, 24, 18, 25, 26, 27, 20, 28, 29, 30, 31, 32, 21, 23, 33, 34, 36, 37, 38 }, order { single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, double, double, double, single, single, single, 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 }, conformers { { x { { -7221, 10, -4 }, { 46035, 10, -4 }, { 20715, 10, -4 }, { -34229, 10, -4 }, { -56243, 10, -4 }, { -37073, 10, -4 }, { -23949, 10, -4 }, { 25544, 10, -4 }, { 59095, 10, -4 }, { 46642, 10, -4 }, { -37618, 10, -4 }, { -43287, 10, -4 }, { -22408, 10, -4 }, { -50299, 10, -4 }, { -59531, 10, -4 }, { -27905, 10, -4 }, { 3819, 10, -4 }, { -73828, 10, -4 }, { 72062, 10, -4 }, { 17649, 10, -4 }, { 60102, 10, -4 }, { 38866, 10, -4 }, { 83061, 10, -4 }, { -54023, 10, -4 }, { -23997, 10, -4 }, { -32628, 10, -4 }, { -19673, 10, -4 }, { 4135, 10, -4 }, { 134, 10, -4 }, { -80473, 10, -4 }, { -75498, 10, -4 }, { -76231, 10, -4 }, { 7611, 10, -3 }, { 69544, 10, -4 }, { 21601, 10, -4 }, { 86264, 10, -4 }, { 91772, 10, -4 }, { 79533, 10, -4 } }, y { { 1777, 10, -4 }, { -6855, 10, -4 }, { 16382, 10, -4 }, { -452, 10, -4 }, { 3532, 10, -4 }, { 18311, 10, -4 }, { 17643, 10, -4 }, { 5898, 10, -4 }, { -2833, 10, -4 }, { 2849, 10, -4 }, { -12678, 10, -4 }, { 7451, 10, -4 }, { 6404, 10, -4 }, { -16929, 10, -4 }, { -7885, 10, -4 }, { -21318, 10, -4 }, { 1563, 10, -3 }, { -12456, 10, -4 }, { -15106, 10, -4 }, { 12806, 10, -4 }, { -8238, 10, -4 }, { 1452, 10, -4 }, { -5385, 10, -4 }, { -26245, 10, -4 }, { -16127, 10, -4 }, { -30501, 10, -4 }, { -24498, 10, -4 }, { 1685, 10, -3 }, { 24948, 10, -4 }, { -5071, 10, -4 }, { -22145, 10, -4 }, { -133, 10, -2 }, { -21635, 10, -4 }, { -21656, 10, -4 }, { 3544, 10, -4 }, { 956, 10, -4 }, { -10922, 10, -4 }, { 1149, 10, -4 } }, z { { 6601, 10, -4 }, { -12927, 10, -4 }, { 18952, 10, -4 }, { 178, 10, -4 }, { -823, 10, -3 }, { -1091, 10, -3 }, { -6836, 10, -4 }, { -151, 10, -3 }, { 8747, 10, -4 }, { 10782, 10, -4 }, { 5921, 10, -4 }, { -6717, 10, -4 }, { -241, 10, -4 }, { 4661, 10, -4 }, { -2906, 10, -4 }, { 13405, 10, -4 }, { 2139, 10, -4 }, { -4421, 10, -4 }, { -8477, 10, -4 }, { 7608, 10, -4 }, { -3208, 10, -4 }, { 257, 10, -4 }, { -12872, 10, -4 }, { 8715, 10, -4 }, { 2221, 10, -3 }, { 171, 10, -2 }, { 6933, 10, -4 }, { -8735, 10, -4 }, { 6549, 10, -4 }, { 159, 10, -4 }, { 351, 10, -4 }, { -1506, 10, -3 }, { -647, 10, -4 }, { -16903, 10, -4 }, { -10584, 10, -4 }, { -4535, 10, -4 }, { -1651, 10, -3 }, { -20922, 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 "017A4CFB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 415324, 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 { 45801, 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 { "10670039 82 17749104470351920013", "11315181 36 18343305864065094769", "11393246 34 18272086158481746535", "11524674 6 17561081427972236791", "12236239 1 16226041189558737625", "12596602 18 15195561325200706198", "12760667 363 18343585153235546905", "12954195 1 18335699408691806377", "13288520 33 18408041819116894845", "13402501 40 18412545413895760871", "13533116 47 17203322351832587728", "13668630 136 18131350808476338374", "13673619 4 18342740719257089880", "13685833 64 18060700597927495184", "13782708 43 18272085054400422123", "13885169 127 18130790023698247793", "13914758 101 16988568983690943873", "14123256 34 18131636669078602636", "14251764 18 14908177565103108584", "14617045 38 18333168358425490219", "14848160 23 18273493460181316216", "14849402 71 13901605477954891642", "14931854 50 18040990722471100163", "15183329 4 17749108876893328938", "15510800 12 18201733859269648326", "15575132 122 15357964647674831823", "15716309 27 16128655249778857538", "1577012 14 16660640709257147228", "16992828 155 15938086661813648021", "17844677 252 18335140903439062904", "17870717 6 18260548922551033569", "18643901 69 18335143081429833927", "2026 5 18342738468884650934", "20281389 69 10015588298441437182", "21150785 3 17676491648985880524", "21267235 1 18113620127791825163", "21307412 95 18262513814819576343", "21623969 137 17704075079822312446", "21682296 61 18131918152181180135", "2297311 6 18260546732365976661", "23198884 109 16805326582764753642", "23559900 14 18189051065894864653", "25122255 55 18271816700580475526", "3004659 81 18113900477012532340", "335352 9 18113893863274515421", "437815 12 18343020008258821521", "504843 32 13407376087521798336", "59755656 215 18333728013901722443", "6138700 20 18408321103908451159" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44029, 10, -2 }, { 2213, 10, -2 }, { 187, 10, -2 }, { 127, 10, -2 }, { 2059, 10, -2 }, { 1, 10, -2 }, { 18, 10, -2 }, { -1131, 10, -2 }, { -741, 10, -2 }, { -143, 10, -2 }, { 22, 10, -2 }, { 8, 10, -1 }, { 7, 10, -2 }, { 209, 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 { 903923, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2562, 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, 20, 176, 70, 66, 58, 25, 198, 86, 156, 186, 69, 46, 224, 54, 13, 161, 27, 85, 221, 76, 19, 108, 3, 130, 89, 79, 107, 113, 40, 208, 24, 75, 68, 138, 190, 56, 106, 35, 181, 204, 132, 65, 73, 183, 126, 211, 127, 26, 37, 192, 207, 160, 184, 36, 223, 124, 47, 62, 193, 214, 165, 219, 83, 2, 135, 203, 17, 191, 74, 170, 9, 220, 28, 42, 151, 23, 96, 4, 50, 153, 187, 134, 226, 110, 95, 38, 57, 210, 162, 67, 129, 158, 199, 12, 77, 146, 154, 155, 81, 102, 51, 121, 123, 119, 145, 202, 133, 169, 39, 55, 63, 152, 141, 195, 104, 101, 33, 206, 114, 103, 188, 216, 120, 136, 105, 43, 29, 205, 109, 21, 72, 197, 45, 98, 209, 201, 118, 140, 99, 80, 150, 225, 179, 143, 212, 6, 87, 64, 149, 218, 213, 48, 32, 131, 189, 142, 125, 122, 116, 8, 100, 94, 52, 92, 117, 60, 194, 168, 15, 91, 148, 174, 215, 172, 84, 196, 59, 157, 61, 164, 53, 49, 30, 115, 139, 166, 159, 90, 178, 7, 180, 82, 97, 137, 44, 167, 10, 31, 14, 16, 71, 171, 147, 5, 78, 200, 18, 111, 217, 34, 144, 185, 175, 163, 177, 22, 112, 222, 88, 173, 93, 182, 11, 128, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.29", "10 -0.34", "11 -0.17", "12 0.31", "13 0.24", "14 -0.14", "15 0.37", "16 0.14", "17 0.29", "18 0.06", "19 0.18", "2 -0.08", "20 0.57", "21 0.2", "22 0.44", "24 0.15", "3 -0.57", "35 0.37", "4 0.33", "5 -0.58", "6 -0.34", "7 -0.34", "8 -0.49", "9 -0.34" } }, { 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 23 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 8 donor", "1 9 acceptor", "4 4 5 6 12 cation", "5 2 9 10 21 22 rings", "5 4 6 7 12 13 rings", "6 4 5 11 12 14 15 rings" } } }, count { heavy-atom 23, 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 3 } } }