PC-Compounds ::= { { id { id cid 71543209 }, 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, 55, 56, 57, 58 }, element { n, n, n, n, n, n, n, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 17, 18, 18, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 8, 9, 12, 10, 11, 14, 13, 17, 44, 16, 17, 16, 19, 18, 20, 48, 21, 26, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 13, 15, 16, 40, 41, 42, 19, 43, 18, 45, 46, 47, 21, 49, 50, 22, 23, 24, 27, 28, 25, 51, 26, 52, 55, 29, 53, 30, 54, 31, 56, 31, 57, 58 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -3505, 10, -3 }, { -50682, 10, -4 }, { -8452, 10, -4 }, { 1333, 10, -4 }, { -15135, 10, -4 }, { 22167, 10, -4 }, { 53946, 10, -4 }, { -42976, 10, -4 }, { -39544, 10, -4 }, { -44977, 10, -4 }, { -41667, 10, -4 }, { -28485, 10, -4 }, { -16552, 10, -4 }, { -53057, 10, -4 }, { -3364, 10, -3 }, { -10236, 10, -4 }, { 2106, 10, -4 }, { 12746, 10, -4 }, { -26755, 10, -4 }, { 3181, 10, -3 }, { 41686, 10, -4 }, { 38071, 10, -4 }, { 24823, 10, -4 }, { 47654, 10, -4 }, { 6038, 10, -3 }, { 62998, 10, -4 }, { 22047, 10, -4 }, { 14829, 10, -4 }, { 9274, 10, -4 }, { 2057, 10, -4 }, { -72, 10, -3 }, { -52749, 10, -4 }, { -37914, 10, -4 }, { -32354, 10, -4 }, { -48926, 10, -4 }, { -51709, 10, -4 }, { -35372, 10, -4 }, { -31958, 10, -4 }, { -45937, 10, -4 }, { -60071, 10, -4 }, { -43823, 10, -4 }, { -57649, 10, -4 }, { -42963, 10, -4 }, { -9887, 10, -4 }, { 8051, 10, -4 }, { 18002, 10, -4 }, { -30723, 10, -4 }, { 27162, 10, -4 }, { 26978, 10, -4 }, { 37421, 10, -4 }, { 45381, 10, -4 }, { 68009, 10, -4 }, { 29719, 10, -4 }, { 16819, 10, -4 }, { 72768, 10, -4 }, { 7102, 10, -4 }, { -5739, 10, -4 }, { -10671, 10, -4 } }, y { { -1056, 10, -4 }, { -23753, 10, -4 }, { 9945, 10, -4 }, { 2876, 10, -3 }, { 34745, 10, -4 }, { 5543, 10, -4 }, { 1381, 10, -4 }, { -8198, 10, -4 }, { -2613, 10, -4 }, { -22806, 10, -4 }, { -17402, 10, -4 }, { 10673, 10, -4 }, { 14959, 10, -4 }, { -37728, 10, -4 }, { 1887, 10, -3 }, { 26662, 10, -4 }, { 18542, 10, -4 }, { 1599, 10, -3 }, { 30431, 10, -4 }, { 10951, 10, -4 }, { 525, 10, -4 }, { -9105, 10, -4 }, { -9653, 10, -4 }, { -18458, 10, -4 }, { -17903, 10, -4 }, { -788, 10, -3 }, { -2641, 10, -4 }, { -1719, 10, -3 }, { -3167, 10, -4 }, { -17716, 10, -4 }, { -10705, 10, -4 }, { -3345, 10, -4 }, { -8105, 10, -4 }, { 1533, 10, -4 }, { 2921, 10, -4 }, { -27518, 10, -4 }, { -28111, 10, -4 }, { -22536, 10, -4 }, { -18062, 10, -4 }, { -42363, 10, -4 }, { -43632, 10, -4 }, { -38414, 10, -4 }, { 16642, 10, -4 }, { 1361, 10, -4 }, { 12608, 10, -4 }, { 25275, 10, -4 }, { 36906, 10, -4 }, { 2147, 10, -4 }, { 15412, 10, -4 }, { 19111, 10, -4 }, { -26241, 10, -4 }, { -25088, 10, -4 }, { 3293, 10, -4 }, { -22731, 10, -4 }, { -7013, 10, -4 }, { 2307, 10, -4 }, { -2356, 10, -3 }, { -111, 10, -2 } }, z { { -733, 10, -4 }, { -8242, 10, -4 }, { -12368, 10, -4 }, { -5562, 10, -4 }, { 11239, 10, -4 }, { -19422, 10, -4 }, { -11125, 10, -4 }, { 9354, 10, -4 }, { -14601, 10, -4 }, { 5252, 10, -4 }, { -17931, 10, -4 }, { 316, 10, -3 }, { -2547, 10, -4 }, { -11838, 10, -4 }, { 13163, 10, -4 }, { 1511, 10, -4 }, { -13808, 10, -4 }, { -23696, 10, -4 }, { 16688, 10, -4 }, { -10012, 10, -4 }, { -5492, 10, -4 }, { 3792, 10, -4 }, { 9579, 10, -4 }, { 7536, 10, -4 }, { 196, 10, -3 }, { -7242, 10, -4 }, { 21313, 10, -4 }, { 3427, 10, -4 }, { 26896, 10, -4 }, { 9008, 10, -4 }, { 20743, 10, -4 }, { 10545, 10, -4 }, { 1909, 10, -3 }, { -21737, 10, -4 }, { -15962, 10, -4 }, { 12517, 10, -4 }, { 578, 10, -3 }, { -18148, 10, -4 }, { -28012, 10, -4 }, { -4811, 10, -4 }, { -11894, 10, -4 }, { -21762, 10, -4 }, { 18254, 10, -4 }, { -1752, 10, -3 }, { -33023, 10, -4 }, { -26245, 10, -4 }, { 24464, 10, -4 }, { -2765, 10, -3 }, { -1241, 10, -4 }, { -14769, 10, -4 }, { 14779, 10, -4 }, { 4728, 10, -4 }, { 2623, 10, -3 }, { -5716, 10, -4 }, { -11881, 10, -4 }, { 36021, 10, -4 }, { 4208, 10, -4 }, { 25077, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0443A9A900000001" }, { 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 { 868285, 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 { 66486, 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 { "10369192 42 16984872584290956552", "11007060 377 17531258283502359380", "11479125 193 13626956346517523142", "11513181 2 18266751186018750150", "11552529 35 18270114600281697881", "11607047 403 17838601607476217600", "12166972 35 18041558147780320919", "13583140 156 16916495948438426028", "13782708 43 17775566425430438846", "14068700 675 18341045307087243547", "14705955 166 16343154515635324515", "15297060 5 18271529685064220515", "17349148 13 18114188535778462370", "17492 54 17095517417897193010", "17909252 39 17542792357493012875", "20028762 73 18408037403980926014", "20511986 3 18042120968974841829", "20775438 99 17187260900623193191", "21033648 29 15769234782053962275", "22393880 68 17603852399794805015", "3388396 114 18119824739673132068", "3459 110 13901906756650549357", "463206 1 17967820474384617045", "484989 97 17242468341267518651", "57527585 103 17170150042550978803", "581034 39 18200886058495019883", "6287921 2 17975989665279570450", "6669772 16 17690278630712348917", "7970288 3 18270397325479728391" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6031, 10, -1 }, { 1233, 10, -2 }, { 369, 10, -2 }, { 221, 10, -2 }, { 693, 10, -2 }, { 71, 10, -2 }, { 29, 10, -2 }, { -105, 10, -1 }, { -328, 10, -2 }, { -507, 10, -2 }, { -4, 10, -2 }, { -18, 10, -2 }, { 3, 10, -1 }, { -297, 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 { 1320505, 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 { 3205, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 111, 24, 125, 149, 64, 103, 104, 17, 106, 157, 110, 12, 18, 156, 102, 82, 63, 83, 84, 96, 100, 50, 44, 109, 79, 22, 37, 114, 154, 10, 90, 23, 126, 105, 119, 65, 70, 150, 21, 42, 127, 129, 74, 55, 132, 123, 80, 94, 59, 71, 47, 29, 135, 141, 60, 101, 136, 120, 52, 48, 54, 97, 41, 131, 58, 81, 30, 25, 155, 43, 124, 99, 15, 7, 137, 68, 138, 153, 139, 49, 95, 98, 88, 73, 2, 56, 57, 61, 140, 113, 107, 46, 112, 130, 142, 75, 121, 86, 146, 36, 45, 152, 16, 26, 147, 72, 151, 67, 145, 144, 92, 122, 9, 108, 77, 117, 134, 78, 62, 13, 133, 4, 34, 40, 69, 27, 93, 11, 116, 148, 8, 14, 128, 51, 33, 91, 31, 76, 38, 115, 143, 32, 85, 35, 20, 66, 5, 28, 39, 87, 19, 89, 118, 3, 53, 6 } } } } }, 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 { "41", "1 -0.84", "10 0.27", "11 0.27", "12 0.1", "13 -0.15", "14 0.27", "15 -0.15", "16 0.48", "17 0.01", "18 0.45", "19 0.16", "2 -0.81", "20 0.41", "21 0.17", "24 -0.15", "25 -0.15", "26 0.16", "27 -0.15", "28 -0.15", "29 -0.15", "3 0.03", "30 -0.15", "31 -0.15", "4 -0.57", "43 0.15", "44 0.27", "47 0.15", "48 0.36", "5 -0.57", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.9", "7 -0.62", "8 0.37", "9 0.37" } }, { 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 { 72, 10, -1 } }, { 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 { "13", "1 1 cation", "1 2 cation", "1 3 donor", "1 6 cation", "1 6 donor", "1 7 acceptor", "3 3 4 17 cation", "3 4 5 16 cation", "5 3 4 13 16 17 rings", "6 1 2 8 9 10 11 rings", "6 23 27 28 29 30 31 rings", "6 5 12 13 15 16 19 rings", "6 7 21 22 24 25 26 rings" } } }, count { heavy-atom 31, 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 3 } } }