PC-Compounds ::= { { id { id cid 69252090 }, 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 { f, f, f, o, n, n, n, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 19, 20, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 18, 19, 21, 11, 11, 12, 29, 8, 30, 31, 17, 20, 9, 11, 26, 10, 27, 28, 13, 14, 16, 20, 19, 32, 18, 33, 16, 17, 22, 34, 23, 21, 21, 35, 24, 36, 25, 37, 25, 38, 39 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 6, top 11, bottom 9, below 26, parity counterclockwise, 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 { { -12146, 10, -4 }, { -38176, 10, -4 }, { -22462, 10, -4 }, { -566, 10, -3 }, { -1722, 10, -4 }, { -26802, 10, -4 }, { 31083, 10, -4 }, { -23292, 10, -4 }, { -33593, 10, -4 }, { -30608, 10, -4 }, { -9355, 10, -4 }, { 11285, 10, -4 }, { -35872, 10, -4 }, { -22591, 10, -4 }, { 30623, 10, -4 }, { 17528, 10, -4 }, { 37117, 10, -4 }, { -19841, 10, -4 }, { -33119, 10, -4 }, { 1844, 10, -3 }, { -25105, 10, -4 }, { 37221, 10, -4 }, { 50126, 10, -4 }, { 50231, 10, -4 }, { 5669, 10, -3 }, { -23012, 10, -4 }, { -43652, 10, -4 }, { -3406, 10, -3 }, { -6148, 10, -4 }, { -361, 10, -2 }, { -20408, 10, -4 }, { -42112, 10, -4 }, { -18461, 10, -4 }, { 1222, 10, -3 }, { 14645, 10, -4 }, { 32257, 10, -4 }, { 55404, 10, -4 }, { 55298, 10, -4 }, { 66842, 10, -4 } }, y { { -20625, 10, -4 }, { -27727, 10, -4 }, { -37562, 10, -4 }, { 32434, 10, -4 }, { 14123, 10, -4 }, { 3968, 10, -3 }, { 13543, 10, -4 }, { 25469, 10, -4 }, { 17663, 10, -4 }, { 2872, 10, -4 }, { 24536, 10, -4 }, { 10301, 10, -4 }, { -577, 10, -3 }, { -2147, 10, -4 }, { -3842, 10, -4 }, { -165, 10, -4 }, { 3382, 10, -4 }, { -15806, 10, -4 }, { -19429, 10, -4 }, { 16772, 10, -4 }, { -24447, 10, -4 }, { -14393, 10, -4 }, { -27, 10, -3 }, { -17834, 10, -4 }, { -1076, 10, -3 }, { 21612, 10, -4 }, { 19079, 10, -4 }, { 21655, 10, -4 }, { 8598, 10, -4 }, { 40748, 10, -4 }, { 44549, 10, -4 }, { -198, 10, -3 }, { 4452, 10, -4 }, { -5535, 10, -4 }, { 25002, 10, -4 }, { -19995, 10, -4 }, { 5113, 10, -4 }, { -25993, 10, -4 }, { -13375, 10, -4 } }, z { { 22716, 10, -4 }, { -16204, 10, -4 }, { 3896, 10, -4 }, { 7856, 10, -4 }, { -6364, 10, -4 }, { -7575, 10, -4 }, { 10233, 10, -4 }, { -7065, 10, -4 }, { 1252, 10, -4 }, { 1961, 10, -4 }, { -796, 10, -4 }, { -3195, 10, -4 }, { -7638, 10, -4 }, { 12216, 10, -4 }, { -6449, 10, -4 }, { -9827, 10, -4 }, { 3779, 10, -4 }, { 12869, 10, -4 }, { -6986, 10, -4 }, { 6674, 10, -4 }, { 3269, 10, -4 }, { -12974, 10, -4 }, { 7129, 10, -4 }, { -942, 10, -3 }, { 643, 10, -4 }, { -17327, 10, -4 }, { -2927, 10, -4 }, { 1148, 10, -3 }, { -13675, 10, -4 }, { -11615, 10, -4 }, { -13848, 10, -4 }, { -15686, 10, -4 }, { 19797, 10, -4 }, { -17669, 10, -4 }, { 12559, 10, -4 }, { -20867, 10, -4 }, { 14981, 10, -4 }, { -14483, 10, -4 }, { 348, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0420B3FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 623009, 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 { 40627, 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 { "10764073 3 17752237035452599139", "107951 10 17460613415460315761", "11370993 144 17631183999882572016", "11552529 35 17632294618000506262", "12363563 72 18265902525812422967", "12422481 6 18128564668151295611", "12553582 1 18120673575712978703", "12633257 1 17988097624515544000", "12990986 174 18337393845829794610", "13402501 40 18271528602241675655", "14081887 123 18339918230195753816", "14251740 79 18187921746808451935", "14659021 117 18336817693051602818", "14866123 147 18411421696686522315", "15927050 60 17981038610369976861", "16752209 62 18041273283863325865", "167882 2 17179675962618657453", "21133410 52 16759149607581927158", "21133410 58 17690829482281994535", "23559900 14 18411410731081705664", "23728640 28 18334584499373821481", "3027735 51 18335981965609996003", "3411729 13 17323808760271806593", "4015057 19 18058993034848165721", "469060 322 17053261120310594132", "508706 21 18411704261899656710", "5364581 5 18340194302616076024", "56633871 153 18195821871610744251", "574716 61 16588891060490520606", "59755656 520 18192423066236190757", "602551 16 18334857178468421800", "613672 6 18049427434015222539", "9709674 26 18411135870185370992" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47185, 10, -2 }, { 1018, 10, -2 }, { 398, 10, -2 }, { 134, 10, -2 }, { 124, 10, -1 }, { 45, 10, -2 }, { 24, 10, -2 }, { -424, 10, -2 }, { -131, 10, -2 }, { -521, 10, -2 }, { -23, 10, -2 }, { -25, 10, -2 }, { -6, 10, -1 }, { 104, 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 { 1034722, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2549, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 73, 64, 42, 62, 22, 47, 32, 70, 57, 25, 66, 48, 50, 49, 45, 72, 31, 67, 5, 65, 69, 29, 2, 28, 51, 55, 44, 58, 18, 41, 36, 37, 71, 56, 68, 53, 12, 23, 4, 24, 63, 52, 60, 11, 13, 61, 17, 43, 46, 27, 9, 33, 19, 7, 6, 21, 40, 39, 26, 14, 15, 3, 38, 54, 20, 34, 35, 8, 30, 16, 10, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.19", "10 -0.14", "11 0.57", "12 0.12", "13 -0.15", "14 -0.15", "16 -0.15", "17 0.31", "18 0.19", "19 0.19", "2 -0.19", "20 0.16", "21 0.19", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "29 0.37", "3 -0.19", "30 0.36", "31 0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.55", "6 -0.99", "7 -0.62", "8 0.33", "9 0.14" } }, { 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 { 5, 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 { "8", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "1 7 acceptor", "6 10 13 14 18 19 21 rings", "6 15 17 22 23 24 25 rings", "6 7 12 15 16 17 20 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }