PC-Compounds ::= { { id { id cid 40490647 }, 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, 50, 51, 52, 53, 54 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 6, 36, 23, 23, 5, 6, 24, 25, 7, 26, 27, 8, 28, 9, 29, 30, 31, 32, 33, 10, 34, 13, 35, 12, 14, 37, 38, 15, 39, 40, 16, 41, 42, 23, 43, 44, 18, 45, 20, 46, 18, 21, 47, 48, 49, 20, 22, 50, 51, 52, 22, 53, 54 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 1, top 4, bottom 8, below 28, parity clockwise, type tetrahedral }, planar { left 9, ltop 7, lbottom 34, right 10, rtop 13, rbottom 35, parity same, type planar }, planar { left 15, ltop 12, lbottom 45, right 18, rtop 17, rbottom 49, parity same, type planar }, planar { left 16, ltop 13, lbottom 46, right 20, rtop 19, rbottom 52, parity same, type planar }, planar { left 21, ltop 17, lbottom 53, right 22, rtop 19, rbottom 54, 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, 50, 51, 52, 53, 54 }, conformers { { x { { -54007, 10, -4 }, { -29347, 10, -4 }, { -1008, 10, -3 }, { -37089, 10, -4 }, { -28772, 10, -4 }, { -45037, 10, -4 }, { -20624, 10, -4 }, { -53051, 10, -4 }, { -10188, 10, -4 }, { 2344, 10, -4 }, { 5894, 10, -4 }, { 12636, 10, -4 }, { 752, 10, -3 }, { -9124, 10, -4 }, { 27332, 10, -4 }, { 19229, 10, -4 }, { 36529, 10, -4 }, { 37463, 10, -4 }, { 37077, 10, -4 }, { 31767, 10, -4 }, { 48054, 10, -4 }, { 48333, 10, -4 }, { -16859, 10, -4 }, { -44041, 10, -4 }, { -30509, 10, -4 }, { -2207, 10, -3 }, { -35524, 10, -4 }, { -38197, 10, -4 }, { -27415, 10, -4 }, { -16359, 10, -4 }, { -60365, 10, -4 }, { -58727, 10, -4 }, { -4652, 10, -3 }, { -13102, 10, -4 }, { 918, 10, -3 }, { -58778, 10, -4 }, { 10382, 10, -4 }, { 7688, 10, -4 }, { 8209, 10, -4 }, { 10693, 10, -4 }, { 32, 10, -4 }, { 10117, 10, -4 }, { -10886, 10, -4 }, { -13536, 10, -4 }, { 29929, 10, -4 }, { 1713, 10, -3 }, { 36972, 10, -4 }, { 26984, 10, -4 }, { 47507, 10, -4 }, { 41196, 10, -4 }, { 29219, 10, -4 }, { 38927, 10, -4 }, { 56746, 10, -4 }, { 57231, 10, -4 } }, y { { 233, 10, -4 }, { -23427, 10, -4 }, { -28048, 10, -4 }, { 13696, 10, -4 }, { 15707, 10, -4 }, { 602, 10, -4 }, { 28667, 10, -4 }, { -539, 10, -4 }, { 29476, 10, -4 }, { 24938, 10, -4 }, { -25832, 10, -4 }, { -24165, 10, -4 }, { 18508, 10, -4 }, { -23297, 10, -4 }, { -27071, 10, -4 }, { 25992, 10, -4 }, { -4129, 10, -4 }, { -1861, 10, -3 }, { 7978, 10, -4 }, { 21467, 10, -4 }, { 3786, 10, -4 }, { 9197, 10, -4 }, { -25129, 10, -4 }, { 22153, 10, -4 }, { 14065, 10, -4 }, { 7131, 10, -4 }, { 15663, 10, -4 }, { -7904, 10, -4 }, { 37195, 10, -4 }, { 3004, 10, -3 }, { 7578, 10, -4 }, { -9906, 10, -4 }, { -29, 10, -3 }, { 33824, 10, -4 }, { 25752, 10, -4 }, { -8232, 10, -4 }, { -18892, 10, -4 }, { -35965, 10, -4 }, { -31179, 10, -4 }, { -14121, 10, -4 }, { 17599, 10, -4 }, { 8201, 10, -4 }, { -1307, 10, -3 }, { -3009, 10, -3 }, { -37333, 10, -4 }, { 36104, 10, -4 }, { -3457, 10, -4 }, { 399, 10, -4 }, { -22791, 10, -4 }, { 3361, 10, -4 }, { 1156, 10, -4 }, { 28258, 10, -4 }, { 4996, 10, -4 }, { 14623, 10, -4 } }, z { { -1703, 10, -4 }, { -13459, 10, -4 }, { -24802, 10, -4 }, { 8957, 10, -4 }, { -3802, 10, -4 }, { 9352, 10, -4 }, { -432, 10, -3 }, { 22259, 10, -4 }, { 6435, 10, -4 }, { 495, 10, -3 }, { -2356, 10, -4 }, { 11288, 10, -4 }, { -7567, 10, -4 }, { -148, 10, -3 }, { 10375, 10, -4 }, { -13241, 10, -4 }, { 16599, 10, -4 }, { 12789, 10, -4 }, { -10949, 10, -4 }, { -14841, 10, -4 }, { 11183, 10, -4 }, { -1091, 10, -4 }, { -14575, 10, -4 }, { 9782, 10, -4 }, { 17718, 10, -4 }, { -5109, 10, -4 }, { -1245, 10, -3 }, { 8486, 10, -4 }, { -3022, 10, -4 }, { -14308, 10, -4 }, { 2307, 10, -3 }, { 22418, 10, -4 }, { 31035, 10, -4 }, { 15958, 10, -4 }, { 13369, 10, -4 }, { -1328, 10, -4 }, { -9579, 10, -4 }, { -6175, 10, -4 }, { 18466, 10, -4 }, { 15176, 10, -4 }, { -15473, 10, -4 }, { -4997, 10, -4 }, { 2055, 10, -4 }, { 5921, 10, -4 }, { 7821, 10, -4 }, { -16705, 10, -4 }, { 27545, 10, -4 }, { 13771, 10, -4 }, { 12162, 10, -4 }, { -20022, 10, -4 }, { -7733, 10, -4 }, { -19454, 10, -4 }, { 176, 10, -2 }, { -419, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0269D69700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 176449, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35575, 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 { "10064457 181 17911216349230078240", "10816530 23 17131267008183526720", "12422481 6 18119545253766958641", "12788726 201 18195251237781021108", "13111901 25 18341336682644501979", "13947920 75 18271817864764480748", "14464042 87 18268132318319367158", "14840074 17 18413110550372125265", "21792938 131 17841464473334270901", "338550 245 18334295362075396764", "3459 110 17677338345748705051", "445580 8 18412830195917882254", "463206 1 18337110175950508433", "57091435 65 18337401417635422655", "6287921 2 17698455325331471075", "6438718 38 18131064991293031582" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45572, 10, -2 }, { 1046, 10, -2 }, { 461, 10, -2 }, { 192, 10, -2 }, { 475, 10, -2 }, { 73, 10, -2 }, { -28, 10, -2 }, { -88, 10, -2 }, { 459, 10, -2 }, { -42, 10, -2 }, { -137, 10, -2 }, { 44, 10, -2 }, { 96, 10, -2 }, { -256, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 862996, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2785, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 99, 80, 3, 9, 40, 93, 11, 38, 43, 70, 95, 44, 5, 4, 45, 32, 34, 65, 62, 83, 42, 23, 27, 20, 92, 64, 90, 81, 21, 86, 78, 24, 89, 33, 82, 76, 19, 79, 15, 6, 58, 39, 73, 63, 10, 74, 14, 46, 12, 101, 54, 47, 17, 67, 51, 77, 8, 57, 30, 72, 96, 91, 37, 2, 102, 100, 22, 87, 50, 16, 94, 66, 60, 36, 61, 71, 41, 56, 85, 26, 53, 97, 7, 13, 25, 84, 98, 48, 52, 31, 88, 55, 28, 75, 68, 18, 35, 29, 59, 49, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.68", "10 -0.29", "12 0.14", "13 0.28", "14 -0.11", "15 -0.29", "16 -0.29", "17 0.28", "18 -0.29", "19 0.28", "2 -0.9", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.91", "3 -0.9", "34 0.15", "35 0.15", "36 0.4", "45 0.15", "46 0.15", "49 0.15", "52 0.15", "53 0.15", "54 0.15", "6 0.28", "7 0.14", "9 -0.29" } }, { 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 { 14, 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 1 donor", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 11 12 14 15 hydrophobe", "4 4 5 7 9 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }