PC-Compound ::= { id { id cid 50886747 }, 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, 47, 48, 49 }, element { 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, c, h, h, 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, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26 }, aid2 { 18, 19, 7, 10, 11, 21, 18, 20, 27, 7, 8, 9, 28, 29, 30, 31, 35, 36, 32, 33, 34, 11, 13, 14, 14, 15, 16, 15, 37, 38, 39, 17, 40, 18, 27, 20, 22, 23, 24, 41, 42, 25, 43, 26, 44, 47, 48, 49, 26, 45, 46 }, order { 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, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 16, ltop 12, lbottom 40, right 17, rtop 18, 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, 47, 48, 49 }, conformers { { x { { -33643, 10, -4 }, { 37305, 10, -4 }, { 20047, 10, -4 }, { -20558, 10, -4 }, { -50929, 10, -4 }, { 52822, 10, -4 }, { 41725, 10, -4 }, { 47914, 10, -4 }, { 58162, 10, -4 }, { 24178, 10, -4 }, { 15557, 10, -4 }, { -2498, 10, -4 }, { 1946, 10, -3 }, { 2219, 10, -4 }, { 6122, 10, -4 }, { -16407, 10, -4 }, { -27376, 10, -4 }, { -26461, 10, -4 }, { -28549, 10, -4 }, { -21671, 10, -4 }, { 13701, 10, -4 }, { -30498, 10, -4 }, { -16573, 10, -4 }, { 20148, 10, -4 }, { -25353, 10, -4 }, { -18478, 10, -4 }, { -40368, 10, -4 }, { 61027, 10, -4 }, { 45546, 10, -4 }, { 33417, 10, -4 }, { 55797, 10, -4 }, { 50328, 10, -4 }, { 66352, 10, -4 }, { 62014, 10, -4 }, { 45079, 10, -4 }, { 39237, 10, -4 }, { 26079, 10, -4 }, { -4398, 10, -4 }, { 2596, 10, -4 }, { -1773, 10, -3 }, { 3023, 10, -4 }, { 14839, 10, -4 }, { -35854, 10, -4 }, { -11183, 10, -4 }, { -2675, 10, -3 }, { -14545, 10, -4 }, { 15542, 10, -4 }, { 19149, 10, -4 }, { 30866, 10, -4 } }, y { { -432, 10, -3 }, { 11219, 10, -4 }, { 3196, 10, -4 }, { -1856, 10, -4 }, { 3036, 10, -3 }, { -5993, 10, -4 }, { 365, 10, -3 }, { -15723, 10, -4 }, { -13668, 10, -4 }, { 15159, 10, -4 }, { 11123, 10, -4 }, { 23321, 10, -4 }, { 23276, 10, -4 }, { 15206, 10, -4 }, { 27356, 10, -4 }, { 27575, 10, -4 }, { 19595, 10, -4 }, { 4887, 10, -4 }, { -18792, 10, -4 }, { -15453, 10, -4 }, { -9476, 10, -4 }, { -32138, 10, -4 }, { -2586, 10, -3 }, { -16784, 10, -4 }, { -42243, 10, -4 }, { -39167, 10, -4 }, { 2555, 10, -3 }, { -158, 10, -4 }, { 10592, 10, -4 }, { -2015, 10, -4 }, { -22832, 10, -4 }, { -19774, 10, -4 }, { -20322, 10, -4 }, { -678, 10, -3 }, { -10373, 10, -4 }, { -21437, 10, -4 }, { 26562, 10, -4 }, { 12315, 10, -4 }, { 33689, 10, -4 }, { 38388, 10, -4 }, { -8255, 10, -4 }, { -15338, 10, -4 }, { -34614, 10, -4 }, { -23568, 10, -4 }, { -52641, 10, -4 }, { -47161, 10, -4 }, { -26593, 10, -4 }, { -10991, 10, -4 }, { -18155, 10, -4 } }, z { { 10531, 10, -4 }, { -251, 10, -4 }, { 2007, 10, -3 }, { -11559, 10, -4 }, { -769, 10, -4 }, { -7162, 10, -4 }, { -11441, 10, -4 }, { 3579, 10, -4 }, { -19236, 10, -4 }, { -254, 10, -4 }, { 9942, 10, -4 }, { -498, 10, -4 }, { -10571, 10, -4 }, { 982, 10, -3 }, { -10694, 10, -4 }, { -618, 10, -4 }, { -1132, 10, -4 }, { -1969, 10, -4 }, { 2662, 10, -4 }, { -9044, 10, -4 }, { 21679, 10, -4 }, { 6566, 10, -4 }, { -17109, 10, -4 }, { 33263, 10, -4 }, { -1594, 10, -4 }, { -13282, 10, -4 }, { -931, 10, -4 }, { -2794, 10, -4 }, { -1902, 10, -3 }, { -15868, 10, -4 }, { 6278, 10, -4 }, { -23855, 10, -4 }, { -16306, 10, -4 }, { -26828, 10, -4 }, { 1269, 10, -3 }, { 116, 10, -4 }, { -18537, 10, -4 }, { 1795, 10, -3 }, { -18798, 10, -4 }, { -336, 10, -4 }, { 23791, 10, -4 }, { 12485, 10, -4 }, { 1568, 10, -3 }, { -26258, 10, -4 }, { 1247, 10, -4 }, { -19503, 10, -4 }, { 34738, 10, -4 }, { 42501, 10, -4 }, { 31521, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0308785B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 789648, 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 { 40673, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value slist { "10369192 42 15051147074752636214", "107951 10 17916573379922491683", "11578080 2 17749678372350932648", "12166972 35 6699219314703985720", "12403259 327 14854948939844800391", "12553582 1 17908718232699309731", "12633257 1 14924770195571175718", "12643181 29 18337385063254567206", "12788726 201 18265913371480369707", "14251751 93 18413388713623303154", "14251757 5 18335978752942478626", "14279260 333 17845650482418069018", "14863182 85 17041486007838745829", "14866123 147 18408317779535094959", "15484559 13 14321364090348544164", "17809404 112 17760971413140131798", "17909252 39 18047178662712253716", "18603816 31 17605009172364441302", "19319366 153 17488462064685131954", "20775530 9 18117838798582514710", "23379529 103 18263067856625431254", "238 59 16839692750583011555", "3383291 50 18334579062040566463", "340366 18 18271514373047426717", "3737641 26 18049713019359583326", "4058900 60 17981319316283907517", "44062 13 18408595964102646430", "463206 1 18268709588448075178", "508706 21 18333445447871456863", "5265222 85 18336821017415065884", "56633871 153 18044924676518304063" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5378, 10, -1 }, { 971, 10, -2 }, { 501, 10, -2 }, { 202, 10, -2 }, { 1032, 10, -2 }, { 239, 10, -2 }, { -144, 10, -2 }, { 185, 10, -2 }, { 287, 10, -2 }, { -602, 10, -2 }, { 131, 10, -2 }, { 186, 10, -2 }, { 143, 10, -2 }, { -53, 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 { 1133448, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3041, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 105, 18, 83, 110, 102, 120, 44, 6, 66, 62, 82, 60, 115, 38, 99, 45, 21, 35, 88, 116, 11, 122, 109, 17, 106, 95, 89, 79, 108, 55, 92, 101, 117, 43, 77, 36, 118, 52, 91, 76, 75, 47, 73, 121, 64, 19, 41, 111, 49, 9, 59, 51, 32, 37, 104, 71, 33, 14, 3, 57, 84, 50, 56, 74, 25, 28, 16, 30, 65, 58, 27, 68, 7, 4, 23, 113, 54, 94, 10, 114, 70, 119, 67, 80, 26, 123, 48, 98, 78, 20, 96, 29, 81, 39, 90, 5, 87, 103, 42, 12, 69, 100, 53, 40, 112, 31, 2, 61, 8, 24, 93, 15, 86, 63, 85, 46, 34, 107, 97, 13, 72, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "31", "1 -0.08", "10 0.08", "11 0.08", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.18", "17 0.11", "18 0.33", "19 0.04", "2 -0.36", "20 0.23", "21 0.28", "22 -0.15", "23 -0.15", "25 -0.15", "26 -0.15", "27 0.49", "3 -0.36", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.56", "7 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 6 8 9 hydrophobe", "5 1 4 18 19 20 rings", "6 10 11 12 13 14 15 rings", "6 19 20 22 23 25 26 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 } }