PC-Compound ::= { id { id cid 69689584 }, 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, 70, 71, 72, 73, 74, 75 }, element { o, o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34, 36, 36, 36, 37, 37, 37 }, aid2 { 17, 34, 36, 35, 37, 13, 14, 17, 15, 20, 48, 17, 24, 25, 26, 29, 26, 30, 30, 68, 69, 11, 12, 15, 16, 13, 38, 39, 14, 40, 41, 44, 45, 42, 43, 46, 47, 18, 19, 21, 49, 22, 50, 26, 51, 52, 23, 53, 23, 54, 55, 28, 56, 57, 27, 58, 59, 63, 64, 65, 60, 61, 62, 31, 32, 31, 33, 34, 66, 35, 67, 35, 70, 71, 72, 73, 74, 75 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { -5703, 10, -3 }, { 60213, 10, -4 }, { 70512, 10, -4 }, { -44807, 10, -4 }, { -3273, 10, -4 }, { -68375, 10, -4 }, { 26477, 10, -4 }, { 25303, 10, -4 }, { 40823, 10, -4 }, { -17494, 10, -4 }, { -2206, 10, -3 }, { -3031, 10, -3 }, { -33283, 10, -4 }, { -41856, 10, -4 }, { -7703, 10, -4 }, { -9948, 10, -4 }, { -56744, 10, -4 }, { -10337, 10, -4 }, { -2739, 10, -4 }, { 9141, 10, -4 }, { -3514, 10, -4 }, { 4083, 10, -4 }, { 3695, 10, -4 }, { -71956, 10, -4 }, { -78991, 10, -4 }, { 21121, 10, -4 }, { -77082, 10, -4 }, { -80268, 10, -4 }, { 37181, 10, -4 }, { 36033, 10, -4 }, { 42488, 10, -4 }, { 43374, 10, -4 }, { 53684, 10, -4 }, { 5451, 10, -3 }, { 59674, 10, -4 }, { 54301, 10, -4 }, { 75156, 10, -4 }, { -25933, 10, -4 }, { -13836, 10, -4 }, { -2848, 10, -3 }, { -33876, 10, -4 }, { -39371, 10, -4 }, { -50531, 10, -4 }, { -362, 10, -2 }, { -30065, 10, -4 }, { -12398, 10, -4 }, { 737, 10, -4 }, { -10496, 10, -4 }, { -15724, 10, -4 }, { -1868, 10, -4 }, { 8773, 10, -4 }, { 10416, 10, -4 }, { -3786, 10, -4 }, { 9762, 10, -4 }, { 9033, 10, -4 }, { -63018, 10, -4 }, { -77295, 10, -4 }, { -78994, 10, -4 }, { -88761, 10, -4 }, { -82529, 10, -4 }, { -74882, 10, -4 }, { -89767, 10, -4 }, { -85093, 10, -4 }, { -67511, 10, -4 }, { -77174, 10, -4 }, { 38975, 10, -4 }, { 57513, 10, -4 }, { 44218, 10, -4 }, { 3589, 10, -3 }, { 60098, 10, -4 }, { 55026, 10, -4 }, { 4403, 10, -3 }, { 838, 10, -2 }, { 67654, 10, -4 }, { 78693, 10, -4 } }, y { { 23778, 10, -4 }, { 28624, 10, -4 }, { 3515, 10, -4 }, { 4418, 10, -4 }, { -4443, 10, -4 }, { 4944, 10, -4 }, { 8711, 10, -4 }, { -15211, 10, -4 }, { -2926, 10, -3 }, { 1419, 10, -4 }, { 13544, 10, -4 }, { -3749, 10, -4 }, { 9742, 10, -4 }, { -7021, 10, -4 }, { 6502, 10, -4 }, { -9235, 10, -4 }, { 11773, 10, -4 }, { -22624, 10, -4 }, { -5473, 10, -4 }, { -1075, 10, -4 }, { -32252, 10, -4 }, { -15099, 10, -4 }, { -28489, 10, -4 }, { -8449, 10, -4 }, { 12282, 10, -4 }, { -2653, 10, -4 }, { 12081, 10, -4 }, { -7827, 10, -4 }, { 7375, 10, -4 }, { -16189, 10, -4 }, { -5253, 10, -4 }, { 18561, 10, -4 }, { -6529, 10, -4 }, { 17375, 10, -4 }, { 4817, 10, -4 }, { 41102, 10, -4 }, { -9732, 10, -4 }, { 2136, 10, -3 }, { 1835, 10, -3 }, { -12449, 10, -4 }, { 412, 10, -3 }, { -15553, 10, -4 }, { -9648, 10, -4 }, { 185, 10, -2 }, { 2061, 10, -4 }, { 14265, 10, -4 }, { 11341, 10, -4 }, { -6447, 10, -4 }, { -26026, 10, -4 }, { 4799, 10, -4 }, { 8991, 10, -4 }, { -7977, 10, -4 }, { -42674, 10, -4 }, { -12168, 10, -4 }, { -35979, 10, -4 }, { -14212, 10, -4 }, { -13689, 10, -4 }, { 22692, 10, -4 }, { 8046, 10, -4 }, { -17937, 10, -4 }, { -2566, 10, -4 }, { -2633, 10, -4 }, { 17662, 10, -4 }, { 166, 10, -2 }, { 1821, 10, -4 }, { 2814, 10, -3 }, { -1645, 10, -3 }, { -31336, 10, -4 }, { -36754, 10, -4 }, { 48945, 10, -4 }, { 42988, 10, -4 }, { 41921, 10, -4 }, { -8874, 10, -4 }, { -15698, 10, -4 }, { -14607, 10, -4 } }, z { { -9274, 10, -4 }, { -10401, 10, -4 }, { -16369, 10, -4 }, { -6668, 10, -4 }, { 23697, 10, -4 }, { -2403, 10, -4 }, { 16674, 10, -4 }, { 19323, 10, -4 }, { 8588, 10, -4 }, { 44, 10, -2 }, { -4278, 10, -4 }, { 11627, 10, -4 }, { -13924, 10, -4 }, { 2048, 10, -4 }, { 15229, 10, -4 }, { -3829, 10, -4 }, { -6272, 10, -4 }, { 64, 10, -4 }, { -15162, 10, -4 }, { 30559, 10, -4 }, { -7376, 10, -4 }, { -22601, 10, -4 }, { -18708, 10, -4 }, { -7032, 10, -4 }, { 4343, 10, -4 }, { 21575, 10, -4 }, { 19415, 10, -4 }, { -19734, 10, -4 }, { 8648, 10, -4 }, { 11252, 10, -4 }, { 5549, 10, -4 }, { 3125, 10, -4 }, { -2856, 10, -4 }, { -524, 10, -3 }, { -8236, 10, -4 }, { -6831, 10, -4 }, { -1892, 10, -3 }, { 2426, 10, -4 }, { -9653, 10, -4 }, { 18007, 10, -4 }, { 1844, 10, -3 }, { -4349, 10, -4 }, { 8156, 10, -4 }, { -19815, 10, -4 }, { -21035, 10, -4 }, { 21412, 10, -4 }, { 10152, 10, -4 }, { 3061, 10, -3 }, { 8833, 10, -4 }, { -1848, 10, -3 }, { 34907, 10, -4 }, { 38989, 10, -4 }, { -4332, 10, -4 }, { -31384, 10, -4 }, { -24483, 10, -4 }, { -9476, 10, -4 }, { 966, 10, -4 }, { 935, 10, -4 }, { 1807, 10, -4 }, { -23269, 10, -4 }, { -27689, 10, -4 }, { -1816, 10, -3 }, { 24356, 10, -4 }, { 22229, 10, -4 }, { 23239, 10, -4 }, { 5756, 10, -4 }, { -4879, 10, -4 }, { -72, 10, -3 }, { 13306, 10, -4 }, { -11811, 10, -4 }, { 3934, 10, -4 }, { -10549, 10, -4 }, { -25588, 10, -4 }, { -24223, 10, -4 }, { -9771, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042760F000000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1380963, 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 { 61077, 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 { "10906281 52 18272097080720119691", "10930396 42 11170196535595121558", "11828532 37 16128368333020801662", "11991303 11 18130217263786685935", "12539765 74 18041555837668261523", "13782708 43 10231745709263050385", "14856354 85 18202559601961642581", "15183329 4 18272655627509331201", "15840311 113 17458060431370849383", "18365409 1 16878515647784158251", "20465049 17 17846494833732031590", "21781051 124 17561080354035298623", "23522609 53 18272663320576798785", "27425 322 18040711519505637530", "34797466 226 18259701173195077259", "394071 54 15791738490053971054", "4058900 60 18341339881361156283", "484989 97 17560799995576102559", "59755656 215 16487255448488033145" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71395, 10, -2 }, { 2153, 10, -2 }, { 304, 10, -2 }, { 235, 10, -2 }, { 1898, 10, -2 }, { 13, 10, -2 }, { -99, 10, -2 }, { 959, 10, -2 }, { 87, 10, -1 }, { -341, 10, -2 }, { 123, 10, -2 }, { -79, 10, -2 }, { -19, 10, -2 }, { -189, 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 { 1515566, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3968, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 120, 33, 8, 69, 160, 82, 185, 28, 87, 66, 36, 74, 70, 170, 156, 89, 150, 37, 95, 179, 175, 35, 83, 159, 77, 56, 75, 129, 47, 64, 51, 26, 165, 169, 117, 181, 114, 102, 148, 60, 158, 67, 38, 140, 45, 43, 57, 107, 157, 162, 143, 94, 146, 187, 142, 84, 128, 161, 10, 139, 164, 166, 184, 85, 90, 81, 96, 31, 99, 73, 123, 122, 110, 112, 65, 149, 118, 188, 176, 174, 46, 172, 108, 103, 71, 61, 189, 127, 91, 72, 16, 154, 6, 44, 105, 9, 20, 54, 144, 11, 109, 17, 115, 124, 131, 147, 116, 32, 134, 145, 177, 88, 48, 29, 183, 135, 178, 130, 3, 55, 12, 13, 59, 168, 97, 173, 126, 111, 41, 21, 76, 132, 53, 14, 1, 136, 86, 92, 25, 19, 101, 30, 42, 121, 63, 39, 78, 62, 153, 18, 113, 58, 34, 151, 182, 167, 137, 79, 125, 52, 171, 4, 133, 104, 100, 50, 2, 40, 49, 93, 80, 23, 68, 155, 152, 106, 138, 180, 98, 163, 22, 141, 15, 7, 186, 27, 119, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "42", "1 -0.57", "10 0.14", "13 0.3", "14 0.3", "15 0.27", "16 -0.14", "17 0.69", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.41", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.3", "25 0.3", "26 0.48", "29 0.31", "3 -0.36", "30 0.41", "32 -0.15", "33 -0.15", "34 0.08", "35 0.08", "36 0.28", "37 0.28", "4 -0.66", "48 0.36", "49 0.15", "5 -0.9", "50 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.66", "66 0.15", "67 0.15", "68 0.4", "69 0.4", "7 -0.62", "8 -0.62", "9 -0.9" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 122, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "1 9 donor", "3 7 8 26 cation", "3 8 9 30 cation", "6 16 18 19 21 22 23 rings", "6 29 31 32 33 34 35 rings", "6 4 10 11 12 13 14 rings", "6 7 8 26 29 30 31 rings" } } }, count { heavy-atom 37, 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 13 } }