PC-Compounds ::= { { id { id cid 45920872 }, 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, 41, 42, 43, 44, 45, 46 }, element { br, s, o, o, n, n, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 15, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 14, 19, 20, 8, 11, 12, 26, 19, 21, 27, 8, 9, 10, 28, 29, 30, 31, 32, 33, 34, 35, 36, 12, 14, 15, 15, 16, 17, 16, 37, 38, 18, 39, 19, 27, 21, 22, 23, 24, 40, 25, 41, 25, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 17, ltop 13, lbottom 39, right 18, rtop 19, rbottom 27, parity same, type planar } }, 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, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 33443, 10, -4 }, { -35968, 10, -4 }, { 35865, 10, -4 }, { 18081, 10, -4 }, { -23703, 10, -4 }, { -43839, 10, -4 }, { 59197, 10, -4 }, { 47292, 10, -4 }, { 56256, 10, -4 }, { 62902, 10, -4 }, { 24384, 10, -4 }, { 15468, 10, -4 }, { 907, 10, -4 }, { 2156, 10, -3 }, { 373, 10, -3 }, { 9822, 10, -4 }, { -11347, 10, -4 }, { -24062, 10, -4 }, { -27153, 10, -4 }, { -35287, 10, -4 }, { -28297, 10, -4 }, { -40558, 10, -4 }, { -26536, 10, -4 }, { -38673, 10, -4 }, { -31756, 10, -4 }, { 13239, 10, -4 }, { -34967, 10, -4 }, { 67765, 10, -4 }, { 45129, 10, -4 }, { 49768, 10, -4 }, { 65078, 10, -4 }, { 5355, 10, -3 }, { 48031, 10, -4 }, { 71812, 10, -4 }, { 65135, 10, -4 }, { 54832, 10, -4 }, { -3053, 10, -4 }, { 7588, 10, -4 }, { -9716, 10, -4 }, { -45968, 10, -4 }, { -21145, 10, -4 }, { -42672, 10, -4 }, { -30387, 10, -4 }, { 2324, 10, -4 }, { 17706, 10, -4 }, { 16093, 10, -4 } }, y { { 17564, 10, -4 }, { 125, 10, -4 }, { -3113, 10, -4 }, { -7525, 10, -4 }, { 625, 10, -4 }, { 38854, 10, -4 }, { -7387, 10, -4 }, { 2031, 10, -4 }, { -21343, 10, -4 }, { -8221, 10, -4 }, { 4333, 10, -4 }, { 2018, 10, -4 }, { 19283, 10, -4 }, { 14124, 10, -4 }, { 9492, 10, -4 }, { 21599, 10, -4 }, { 27054, 10, -4 }, { 22309, 10, -4 }, { 7981, 10, -4 }, { -14576, 10, -4 }, { -12341, 10, -4 }, { -27179, 10, -4 }, { -23117, 10, -4 }, { -37673, 10, -4 }, { -35691, 10, -4 }, { -20681, 10, -4 }, { 31453, 10, -4 }, { -3255, 10, -4 }, { 2946, 10, -4 }, { 12025, 10, -4 }, { -27773, 10, -4 }, { -20814, 10, -4 }, { -26194, 10, -4 }, { -14439, 10, -4 }, { 1716, 10, -4 }, { -12582, 10, -4 }, { 7662, 10, -4 }, { 29239, 10, -4 }, { 37784, 10, -4 }, { -28801, 10, -4 }, { -2168, 10, -3 }, { -47508, 10, -4 }, { -43971, 10, -4 }, { -20656, 10, -4 }, { -24665, 10, -4 }, { -27117, 10, -4 } }, z { { -24575, 10, -4 }, { 12563, 10, -4 }, { -1439, 10, -4 }, { 19159, 10, -4 }, { -10121, 10, -4 }, { 4362, 10, -4 }, { 3269, 10, -4 }, { 5271, 10, -4 }, { 8809, 10, -4 }, { -11522, 10, -4 }, { -683, 10, -4 }, { 9793, 10, -4 }, { 1215, 10, -4 }, { -10208, 10, -4 }, { 10741, 10, -4 }, { -9259, 10, -4 }, { 2205, 10, -4 }, { 1919, 10, -4 }, { 189, 10, -4 }, { 3579, 10, -4 }, { -8323, 10, -4 }, { 6827, 10, -4 }, { -17271, 10, -4 }, { -2201, 10, -4 }, { -14099, 10, -4 }, { 16529, 10, -4 }, { 3268, 10, -4 }, { 8735, 10, -4 }, { 1599, 10, -3 }, { 1501, 10, -4 }, { 7927, 10, -4 }, { 19407, 10, -4 }, { 3445, 10, -4 }, { -1291, 10, -3 }, { -15547, 10, -4 }, { -17505, 10, -4 }, { 19046, 10, -4 }, { -16681, 10, -4 }, { 3188, 10, -4 }, { 16099, 10, -4 }, { -26592, 10, -4 }, { 122, 10, -4 }, { -21, 10, -1 }, { 15687, 10, -4 }, { 7365, 10, -4 }, { 24894, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BCB26800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 851807, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45748, 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 { "10622 236 18260537927525206282", "10928967 22 18125446563995155710", "11796584 16 18271811156109687334", "12403259 327 14259134854705183983", "12422481 6 17846513525334901510", "12553582 1 18265320889110541691", "12633257 1 15410053031239491366", "12788726 201 18337684108852808041", "13009979 54 18336831982444895388", "13726171 33 17985859083446177952", "14844126 61 18412822473898785985", "14866123 147 18412826872520459195", "15064986 96 17978804402588803409", "15439362 3 17330273867226380009", "15484559 13 14286355030060791932", "17349148 13 17967534580176586032", "17909252 39 18194689387428774858", "20775438 99 16971654396582463143", "22393880 68 17750216119277491622", "23559900 14 18201711805150465048", "23598288 3 18336275595581459581", "23728640 28 18341046316557695049", "397830 11 17988347253306605288", "463206 1 18119807173325267979", "484985 159 18409440380664467935", "70251023 43 18192706976390259883", "7970288 3 18123467443218301655" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54374, 10, -2 }, { 1199, 10, -2 }, { 453, 10, -2 }, { 17, 10, -1 }, { 1435, 10, -2 }, { 1, 10, -2 }, { -53, 10, -2 }, { -673, 10, -2 }, { -53, 10, -2 }, { -692, 10, -2 }, { -51, 10, -2 }, { 85, 10, -2 }, { -4, 10, -1 }, { -282, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1138359, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3149, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 29, 61, 53, 64, 16, 58, 62, 43, 47, 39, 33, 28, 11, 14, 66, 9, 18, 42, 59, 23, 57, 40, 60, 49, 54, 19, 20, 38, 44, 25, 41, 21, 48, 63, 27, 51, 13, 56, 26, 12, 10, 52, 36, 65, 15, 31, 2, 32, 17, 22, 24, 35, 4, 7, 55, 50, 45, 37, 34, 8, 3, 6, 30, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "31", "1 -0.11", "11 0.08", "12 0.08", "13 0.03", "14 0.11", "15 -0.15", "16 -0.15", "17 -0.18", "18 0.11", "19 0.33", "2 -0.08", "20 0.04", "21 0.23", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "27 0.49", "3 -0.36", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.56", "8 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 7 9 10 hydrophobe", "5 2 5 19 20 21 rings", "6 11 12 13 14 15 16 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }