PC-Compounds ::= { { id { id cid 21660 }, 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, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 13, 17, 14, 18, 15, 19, 16, 20, 13, 14, 8, 9, 13, 21, 10, 14, 22, 11, 23, 24, 12, 25, 26, 12, 27, 28, 29, 30, 17, 19, 31, 18, 20, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 13, below 21, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 14, below 22, parity any, type tetrahedral }, tetrahedral { center 15, above 3, top 17, bottom 19, below 31, parity any, type tetrahedral }, tetrahedral { center 16, above 4, top 18, bottom 20, below 32, parity any, 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, 40 }, conformers { { x { { -24531, 10, -4 }, { 23577, 10, -4 }, { -54021, 10, -4 }, { 56501, 10, -4 }, { -25936, 10, -4 }, { 18555, 10, -4 }, { -7585, 10, -4 }, { 4385, 10, -4 }, { -6885, 10, -4 }, { 8279, 10, -4 }, { -3171, 10, -4 }, { 953, 10, -3 }, { -20351, 10, -4 }, { 16187, 10, -4 }, { -3999, 10, -3 }, { 42231, 10, -4 }, { -36668, 10, -4 }, { 35184, 10, -4 }, { -46477, 10, -4 }, { 51186, 10, -4 }, { -8072, 10, -4 }, { 1693, 10, -4 }, { -16486, 10, -4 }, { 49, 10, -3 }, { 17753, 10, -4 }, { 689, 10, -4 }, { -1685, 10, -4 }, { -11347, 10, -4 }, { 11604, 10, -4 }, { 18063, 10, -4 }, { -33588, 10, -4 }, { 37132, 10, -4 }, { -44703, 10, -4 }, { -35342, 10, -4 }, { 41739, 10, -4 }, { 3214, 10, -3 }, { -4801, 10, -3 }, { -44622, 10, -4 }, { 51855, 10, -4 }, { 52343, 10, -4 } }, y { { 4402, 10, -4 }, { 6513, 10, -4 }, { 24994, 10, -4 }, { 21273, 10, -4 }, { -16974, 10, -4 }, { -8373, 10, -4 }, { -1073, 10, -3 }, { -6705, 10, -4 }, { -25125, 10, -4 }, { -17366, 10, -4 }, { -35305, 10, -4 }, { -313, 10, -2 }, { -8438, 10, -4 }, { -3177, 10, -4 }, { 22188, 10, -4 }, { 21375, 10, -4 }, { 7966, 10, -4 }, { 10837, 10, -4 }, { 26125, 10, -4 }, { 17823, 10, -4 }, { -429, 10, -3 }, { 2453, 10, -4 }, { -2802, 10, -3 }, { -25762, 10, -4 }, { -14723, 10, -4 }, { -17634, 10, -4 }, { -45101, 10, -4 }, { -36583, 10, -4 }, { -38578, 10, -4 }, { -31625, 10, -4 }, { 29321, 10, -4 }, { 30907, 10, -4 }, { 1294, 10, -4 }, { 6744, 10, -4 }, { 2215, 10, -4 }, { 1497, 10, -3 }, { 18553, 10, -4 }, { 36081, 10, -4 }, { 7472, 10, -4 }, { 25043, 10, -4 } }, z { { -366, 10, -4 }, { 164, 10, -4 }, { 2558, 10, -4 }, { -52, 10, -3 }, { 8282, 10, -4 }, { -16772, 10, -4 }, { -605, 10, -3 }, { 2686, 10, -4 }, { -11234, 10, -4 }, { 12983, 10, -4 }, { -486, 10, -4 }, { 6895, 10, -4 }, { 1525, 10, -4 }, { -5951, 10, -4 }, { 3374, 10, -4 }, { 827, 10, -4 }, { 6327, 10, -4 }, { -7004, 10, -4 }, { -9578, 10, -4 }, { 12339, 10, -4 }, { -14953, 10, -4 }, { 8148, 10, -4 }, { -15693, 10, -4 }, { -19323, 10, -4 }, { 17835, 10, -4 }, { 20903, 10, -4 }, { -5181, 10, -4 }, { 6684, 10, -4 }, { 14824, 10, -4 }, { 17, 10, -4 }, { 8376, 10, -4 }, { 939, 10, -4 }, { 2974, 10, -4 }, { 17138, 10, -4 }, { -8742, 10, -4 }, { -16687, 10, -4 }, { -17157, 10, -4 }, { -13392, 10, -4 }, { 15427, 10, -4 }, { 20318, 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 "0000549C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 281031, 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 { 25374, 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 { "11135609 201 18202007629480757553", "12107183 9 18335126576271611248", "12293681 160 17831831896988321295", "12293681 25 11886799918571639452", "12390115 104 18340220664243915408", "12769317 202 18272927202570989920", "12788726 201 17611766882092135062", "12930653 34 18260555549607067523", "13103583 49 12613034938252446901", "13134695 92 17543906807201361687", "13140716 1 18261954050761074442", "13955234 65 18049169873869915051", "13965767 371 17967809397226143500", "14123255 52 18410576175748477801", "14142880 1 18261385710976592063", "14178000 22 18411138077682490598", "14178342 30 17822583788690753555", "14251764 38 17910945074448183592", "14251764 75 18341624685075139233", "15061688 2 18413390934036823876", "15534591 1 18340768242509462326", "16120349 189 18333725827673945397", "17834072 32 18412826901768020280", "17980427 26 18339633448173873374", "19784866 34 18412544280245830393", "20238998 120 17474104302911550306", "20645477 56 18057898024477114306", "212916 134 18340194297977496072", "21304253 13 17832135031542848674", "21304303 282 18198601401886212582", "21401589 2 18271534185862860049", "23402539 116 17980194515340209758", "23559900 14 18123751950620888115", "2838139 119 18272925042418659108", "3459 39 18268973397644211560", "394222 165 18337106752872305347", "5104073 3 18187654548819992153", "56616090 46 18411426120344412830", "6327066 14 18409443691725992181", "67856867 119 18193552277646505955", "77188 2 17329146871258474883", "7808743 9 18411417353651887153", "9981440 41 18335421279220118459" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37637, 10, -2 }, { 1023, 10, -2 }, { 419, 10, -2 }, { 115, 10, -2 }, { 191, 10, -2 }, { 159, 10, -2 }, { 9, 10, -2 }, { -1608, 10, -2 }, { -112, 10, -2 }, { -11, 10, -1 }, { -16, 10, -2 }, { 35, 10, -2 }, { 24, 10, -2 }, { 46, 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 { 76669, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 216, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 100, 67, 49, 119, 71, 107, 3, 129, 22, 53, 79, 78, 44, 8, 23, 18, 10, 30, 85, 103, 38, 72, 73, 84, 115, 43, 110, 106, 2, 7, 6, 55, 108, 96, 41, 62, 69, 12, 17, 51, 118, 81, 98, 15, 124, 36, 75, 54, 21, 121, 5, 57, 113, 68, 91, 70, 61, 42, 16, 86, 92, 83, 101, 76, 28, 131, 29, 89, 97, 19, 65, 58, 48, 63, 126, 32, 64, 114, 74, 4, 82, 56, 117, 123, 11, 128, 45, 99, 33, 59, 77, 27, 116, 111, 90, 60, 9, 94, 47, 93, 104, 14, 122, 25, 26, 109, 40, 105, 39, 112, 87, 95, 24, 50, 52, 127, 80, 120, 31, 102, 20, 130, 66, 125, 34, 37, 13, 46, 35, 88 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.43", "13 0.66", "14 0.66", "15 -0.05", "16 -0.05", "17 0.38", "18 0.38", "19 -0.05", "2 -0.43", "20 -0.05", "3 -0.3", "31 0.1", "32 0.1", "37 0.1", "38 0.1", "39 0.1", "4 -0.3", "40 0.1", "5 -0.57", "6 -0.57", "7 0.06", "8 0.06" } }, { 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 { 104, 10, -1 } }, { 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 { "5", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }