PC-Compounds ::= { { id { id cid 53825975 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38 }, aid2 { 16, 21, 12, 29, 12, 23, 8, 11, 42, 20, 27, 28, 27, 37, 9, 12, 39, 10, 40, 41, 13, 14, 15, 19, 17, 43, 18, 44, 22, 23, 17, 18, 45, 46, 24, 47, 21, 48, 49, 50, 51, 25, 52, 26, 25, 53, 54, 30, 31, 32, 55, 56, 57, 58, 59, 60, 33, 61, 34, 62, 36, 63, 35, 64, 35, 65, 67, 38, 66, 38, 68, 69 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 39, parity clockwise, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -30868, 10, -4 }, { 15363, 10, -4 }, { 807, 10, -3 }, { 16978, 10, -4 }, { 24922, 10, -4 }, { -47251, 10, -4 }, { -49764, 10, -4 }, { 24862, 10, -4 }, { 20738, 10, -4 }, { 6978, 10, -4 }, { 3547, 10, -3 }, { 1509, 10, -3 }, { -4218, 10, -4 }, { 5456, 10, -4 }, { 34942, 10, -4 }, { -18456, 10, -4 }, { -16934, 10, -4 }, { -7261, 10, -4 }, { 46744, 10, -4 }, { -526, 10, -2 }, { -41771, 10, -4 }, { 45686, 10, -4 }, { 23304, 10, -4 }, { 57489, 10, -4 }, { 5696, 10, -3 }, { 18539, 10, -4 }, { -45958, 10, -4 }, { -43215, 10, -4 }, { 6568, 10, -4 }, { 7339, 10, -4 }, { 25279, 10, -4 }, { -4079, 10, -3 }, { 2879, 10, -4 }, { 20821, 10, -4 }, { 9621, 10, -4 }, { -39446, 10, -4 }, { -4831, 10, -3 }, { -43255, 10, -4 }, { 34566, 10, -4 }, { 27936, 10, -4 }, { 20991, 10, -4 }, { 1643, 10, -3 }, { -32, 10, -2 }, { 1408, 10, -3 }, { -25343, 10, -4 }, { -839, 10, -3 }, { 4777, 10, -3 }, { -61217, 10, -4 }, { -56335, 10, -4 }, { -38641, 10, -4 }, { -45818, 10, -4 }, { 46695, 10, -4 }, { 66308, 10, -4 }, { 65497, 10, -4 }, { -32554, 10, -4 }, { -49227, 10, -4 }, { -44686, 10, -4 }, { 7643, 10, -4 }, { 9297, 10, -4 }, { -3816, 10, -4 }, { 1894, 10, -4 }, { 3284, 10, -3 }, { -37697, 10, -4 }, { -586, 10, -3 }, { 25815, 10, -4 }, { -3543, 10, -3 }, { 6092, 10, -4 }, { -51421, 10, -4 }, { -42293, 10, -4 } }, y { { 13123, 10, -4 }, { 45413, 10, -4 }, { 24763, 10, -4 }, { -11286, 10, -4 }, { 12056, 10, -4 }, { -594, 10, -3 }, { 774, 10, -4 }, { 26526, 10, -4 }, { 31128, 10, -4 }, { 26334, 10, -4 }, { 423, 10, -3 }, { 31746, 10, -4 }, { 34139, 10, -4 }, { 14092, 10, -4 }, { -9674, 10, -4 }, { 17461, 10, -4 }, { 29703, 10, -4 }, { 9655, 10, -4 }, { 10422, 10, -4 }, { 6629, 10, -4 }, { 17282, 10, -4 }, { -17387, 10, -4 }, { -16447, 10, -4 }, { 271, 10, -3 }, { -11196, 10, -4 }, { -29635, 10, -4 }, { -8667, 10, -4 }, { -15951, 10, -4 }, { 51767, 10, -4 }, { -35693, 10, -4 }, { -35895, 10, -4 }, { -21027, 10, -4 }, { -48012, 10, -4 }, { -48213, 10, -4 }, { -54271, 10, -4 }, { -23881, 10, -4 }, { -2357, 10, -4 }, { -14421, 10, -4 }, { 30705, 10, -4 }, { 27714, 10, -4 }, { 42088, 10, -4 }, { 7441, 10, -4 }, { 43784, 10, -4 }, { 7923, 10, -4 }, { 36233, 10, -4 }, { 108, 10, -4 }, { 21167, 10, -4 }, { 9812, 10, -4 }, { 5523, 10, -4 }, { 1892, 10, -3 }, { 26657, 10, -4 }, { -27993, 10, -4 }, { 7526, 10, -4 }, { -17166, 10, -4 }, { -18333, 10, -4 }, { -25067, 10, -4 }, { -1226, 10, -3 }, { 62586, 10, -4 }, { 49023, 10, -4 }, { 49032, 10, -4 }, { -31024, 10, -4 }, { -31425, 10, -4 }, { -28693, 10, -4 }, { -52715, 10, -4 }, { -52921, 10, -4 }, { -33453, 10, -4 }, { -63817, 10, -4 }, { 5358, 10, -4 }, { -16427, 10, -4 } }, z { { -2329, 10, -3 }, { 15819, 10, -4 }, { 23023, 10, -4 }, { 17728, 10, -4 }, { 6199, 10, -4 }, { -10574, 10, -4 }, { 12007, 10, -4 }, { 5468, 10, -4 }, { -8564, 10, -4 }, { -12514, 10, -4 }, { 187, 10, -3 }, { 15824, 10, -4 }, { -963, 10, -3 }, { -19024, 10, -4 }, { 2838, 10, -4 }, { -19766, 10, -4 }, { -13255, 10, -4 }, { -22651, 10, -4 }, { -3526, 10, -4 }, { -1527, 10, -3 }, { -1508, 10, -3 }, { -1593, 10, -4 }, { 8417, 10, -4 }, { -7958, 10, -4 }, { -6991, 10, -4 }, { 3308, 10, -4 }, { 3112, 10, -4 }, { -20455, 10, -4 }, { 25151, 10, -4 }, { 9003, 10, -4 }, { -7177, 10, -4 }, { 6653, 10, -4 }, { 4214, 10, -4 }, { -11966, 10, -4 }, { -6271, 10, -4 }, { 20195, 10, -4 }, { 25078, 10, -4 }, { 29648, 10, -4 }, { 8403, 10, -4 }, { -16105, 10, -4 }, { -9191, 10, -4 }, { 9252, 10, -4 }, { -474, 10, -3 }, { -21396, 10, -4 }, { -11115, 10, -4 }, { -27716, 10, -4 }, { -4566, 10, -4 }, { -9279, 10, -4 }, { -25526, 10, -4 }, { -4693, 10, -4 }, { -19065, 10, -4 }, { 526, 10, -4 }, { -1208, 10, -3 }, { -10067, 10, -4 }, { -19581, 10, -4 }, { -19553, 10, -4 }, { -30671, 10, -4 }, { 24007, 10, -4 }, { 35384, 10, -4 }, { 23049, 10, -4 }, { 17166, 10, -4 }, { -13453, 10, -4 }, { -345, 10, -4 }, { 8627, 10, -4 }, { -20387, 10, -4 }, { 23385, 10, -4 }, { -10064, 10, -4 }, { 32044, 10, -4 }, { 40257, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033551B700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 152384, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55823, 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 { "11285246 1 17111839376196734395", "11421498 54 18056464059894182036", "12156800 1 16691367480955323527", "13383661 66 18267045923864662870", "13383668 90 16052986787047349692", "13402501 40 18114179735406485615", "1361 2 18120350289678691087", "14940108 7 17769373065504831975", "14950920 106 17844819277064288345", "150020 26 18116451408276423331", "19315092 285 17271409656716726231", "20764821 26 18189606323092140111", "23559900 14 18187071884809232037", "3493558 16 13338995436091208734", "354706 132 17097782257442950134", "3737641 26 18267870475732930238", "437795 96 18259707809125842875", "4435113 14 18041010496595379043", "50150288 127 17198830618588153913", "5912855 24 17768246817599883544", "6609424 69 17175486178649821290", "6823239 73 17749101244583995833", "86090 222 18335977644577276367" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7436, 10, -1 }, { 1127, 10, -2 }, { 746, 10, -2 }, { 266, 10, -2 }, { 589, 10, -2 }, { 265, 10, -2 }, { 87, 10, -2 }, { 389, 10, -2 }, { -12, 10, -2 }, { -438, 10, -2 }, { 158, 10, -2 }, { 345, 10, -2 }, { -156, 10, -2 }, { 296, 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 { 1604351, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4054, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 120, 93, 59, 218, 45, 205, 213, 109, 220, 95, 201, 211, 185, 158, 171, 137, 136, 153, 32, 24, 187, 36, 129, 222, 50, 216, 74, 77, 118, 86, 176, 135, 199, 78, 44, 125, 127, 75, 151, 207, 60, 96, 154, 172, 122, 112, 210, 126, 101, 113, 215, 39, 25, 197, 134, 33, 217, 71, 162, 2, 181, 98, 91, 152, 9, 55, 7, 10, 133, 186, 83, 177, 73, 119, 219, 166, 183, 106, 159, 68, 214, 94, 81, 200, 165, 160, 61, 26, 123, 182, 145, 203, 103, 116, 131, 79, 146, 69, 89, 37, 206, 174, 114, 90, 28, 138, 40, 178, 70, 4, 110, 92, 143, 85, 195, 202, 212, 184, 155, 102, 88, 54, 52, 111, 29, 35, 42, 121, 99, 190, 87, 115, 168, 27, 173, 104, 156, 224, 139, 105, 188, 150, 132, 48, 38, 22, 63, 49, 84, 80, 130, 194, 76, 97, 124, 8, 196, 147, 163, 148, 43, 221, 51, 179, 34, 31, 58, 62, 108, 23, 142, 21, 15, 175, 82, 16, 204, 65, 144, 17, 66, 167, 193, 140, 223, 170, 12, 141, 47, 169, 128, 57, 208, 198, 189, 18, 149, 117, 67, 192, 6, 100, 161, 5, 191, 64, 11, 14, 107, 157, 30, 53, 3, 164, 13, 209, 41, 19, 20, 46, 56, 72, 180 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "56", "1 -0.36", "10 -0.14", "11 0.1", "12 0.66", "13 -0.15", "14 -0.15", "15 0.09", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 0.37", "21 0.28", "22 -0.15", "23 0.4", "24 -0.15", "25 -0.15", "26 0.09", "27 0.41", "28 0.37", "29 0.28", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.16", "38 -0.15", "4 -0.57", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.87", "52 0.15", "53 0.15", "54 0.15", "6 -0.84", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.62", "8 0.43", "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 { 13, 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 { "11", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 7 acceptor", "6 10 13 14 16 17 18 rings", "6 11 15 19 22 24 25 rings", "6 26 30 31 33 34 35 rings", "6 7 27 32 36 37 38 rings" } } }, count { heavy-atom 38, 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 } } }