PC-Compounds ::= { { id { id cid 56773272 }, 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 { o, o, n, n, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 15, 20, 13, 5, 13, 23, 7, 30, 31, 6, 7, 9, 11, 10, 9, 10, 14, 21, 22, 24, 25, 26, 13, 15, 16, 27, 28, 29, 17, 18, 32, 19, 33, 19, 34, 35, 36, 37, 38 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 { { -29875, 10, -4 }, { -5707, 10, -4 }, { 3399, 10, -4 }, { 1629, 10, -3 }, { 17331, 10, -4 }, { 24766, 10, -4 }, { 23618, 10, -4 }, { 44776, 10, -4 }, { 38488, 10, -4 }, { 3734, 10, -3 }, { 18317, 10, -4 }, { -20486, 10, -4 }, { -7077, 10, -4 }, { 59447, 10, -4 }, { -31439, 10, -4 }, { -22292, 10, -4 }, { -442, 10, -2 }, { -35054, 10, -4 }, { -46008, 10, -4 }, { -41633, 10, -4 }, { 44334, 10, -4 }, { 4226, 10, -3 }, { 742, 10, -4 }, { 25286, 10, -4 }, { 14821, 10, -4 }, { 9869, 10, -4 }, { 64913, 10, -4 }, { 61993, 10, -4 }, { 62895, 10, -4 }, { 21081, 10, -4 }, { 6573, 10, -4 }, { -14048, 10, -4 }, { -53172, 10, -4 }, { -36474, 10, -4 }, { -55942, 10, -4 }, { -3854, 10, -3 }, { -46192, 10, -4 }, { -48734, 10, -4 } }, y { { -17597, 10, -4 }, { -15615, 10, -4 }, { 5811, 10, -4 }, { -6862, 10, -4 }, { 3282, 10, -4 }, { 7043, 10, -4 }, { -2949, 10, -4 }, { -166, 10, -3 }, { 4571, 10, -4 }, { -5422, 10, -4 }, { 13725, 10, -4 }, { 2316, 10, -4 }, { -336, 10, -3 }, { -4307, 10, -4 }, { -4975, 10, -4 }, { 15229, 10, -4 }, { 648, 10, -4 }, { 20853, 10, -4 }, { 13562, 10, -4 }, { -24293, 10, -4 }, { 7509, 10, -4 }, { -10267, 10, -4 }, { 14616, 10, -4 }, { 14873, 10, -4 }, { 23727, 10, -4 }, { 7805, 10, -4 }, { 4155, 10, -4 }, { -13348, 10, -4 }, { -5871, 10, -4 }, { -11198, 10, -4 }, { -4267, 10, -4 }, { 21127, 10, -4 }, { -4396, 10, -4 }, { 30887, 10, -4 }, { 17947, 10, -4 }, { -34182, 10, -4 }, { -19156, 10, -4 }, { -25939, 10, -4 } }, z { { -7184, 10, -4 }, { 344, 10, -3 }, { 507, 10, -4 }, { 22346, 10, -4 }, { 134, 10, -4 }, { -11053, 10, -4 }, { 10912, 10, -4 }, { -682, 10, -4 }, { -11461, 10, -4 }, { 10505, 10, -4 }, { -22762, 10, -4 }, { 2343, 10, -4 }, { 2078, 10, -4 }, { -1101, 10, -4 }, { -2284, 10, -4 }, { 7296, 10, -4 }, { -1959, 10, -4 }, { 7622, 10, -4 }, { 2995, 10, -4 }, { -1169, 10, -3 }, { -20148, 10, -4 }, { 18911, 10, -4 }, { -3858, 10, -4 }, { -31138, 10, -4 }, { -2, 10, 0 }, { -2644, 10, -3 }, { 3179, 10, -4 }, { 4534, 10, -4 }, { -11379, 10, -4 }, { 30129, 10, -4 }, { 23313, 10, -4 }, { 1121, 10, -3 }, { -5373, 10, -4 }, { 11529, 10, -4 }, { 3265, 10, -4 }, { -15234, 10, -4 }, { -20223, 10, -4 }, { -3514, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03624A980000000E" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 948534, 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 { 35533, 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 { "10062212 137 18335422383063434695", "11471102 20 16877664565421815092", "11545043 162 17775001310301485114", "11615757 297 17385446531055791801", "11796584 16 17917436367897014566", "12236239 1 18259705584084266080", "12553582 1 17240478096503514968", "13583140 156 17132108035451448278", "13760787 5 17240766181550750486", "14294032 229 18268707213674545725", "14386348 63 16774080669610672756", "15375358 24 16487257646941660957", "15788980 27 18412549807857865982", "16752209 62 18340479067036321555", "16988056 13 15311537382318801469", "17349148 13 18333448763554280699", "1813 80 17534898581423122026", "18186145 218 16877944974961747824", "19489759 90 17988924444306176845", "200 152 17749104491473308693", "20279233 1 16702306745367512141", "20645477 70 16226036757015410338", "21033648 144 17386288821466202054", "21033648 29 16128080170595186938", "21033650 10 18055383308372591572", "21065201 7 18060134327816823498", "21641784 216 15647629826687747998", "21728266 224 18272360992921708399", "23402539 116 18342173371203923012", "23557571 272 17489872617976410921", "23559900 14 17917991659712288984", "312423 11 18262528120648133869", "4214541 1 18272932712997667017", "474 4 17749114378403446425", "495365 180 14346888994804339537", "573450 72 18412259527929173219", "602551 16 18059852895853134774", "633830 44 17676784105708735134", "67856867 119 18339924947593904036", "7495541 125 17274537732726981024", "77492 1 18187364328641110521", "8272917 22 17241325759532916595", "9971528 1 18040435503980921404", "9981440 41 17324373290519900704" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38989, 10, -2 }, { 112, 10, -1 }, { 179, 10, -2 }, { 15, 10, -1 }, { 353, 10, -2 }, { 41, 10, -2 }, { 2, 10, -1 }, { 81, 10, -2 }, { 83, 10, -2 }, { -295, 10, -2 }, { 35, 10, -2 }, { 113, 10, -2 }, { -12, 10, -2 }, { -193, 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 { 83468, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2169, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 14, 12, 11, 21, 22, 24, 16, 7, 23, 18, 25, 17, 26, 15, 8, 19, 6, 3, 9, 13, 10, 2, 5, 20, 4, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "10 -0.15", "11 0.14", "12 0.09", "13 0.54", "14 0.14", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.28", "21 0.15", "22 0.15", "23 0.37", "3 -0.55", "30 0.4", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.9", "5 0.12", "6 -0.14", "7 0.1", "8 -0.14", "9 -0.15" } }, { 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 { 4, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "6 12 15 16 17 18 19 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 20, 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 } } }