PC-Compound ::= { id { id cid 59242082 }, 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, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 26, 27, 7, 10, 13, 8, 17, 18, 9, 14, 19, 9, 10, 10, 12, 8, 28, 29, 30, 31, 11, 12, 15, 16, 32, 33, 34, 22, 23, 20, 35, 21, 36, 40, 41, 42, 37, 38, 39, 43, 44, 45, 21, 46, 47, 24, 48, 25, 49, 26, 50, 26, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 51153, 10, -4 }, { -16571, 10, -4 }, { 18616, 10, -4 }, { -1496, 10, -4 }, { -9023, 10, -4 }, { -3044, 10, -3 }, { -4359, 10, -4 }, { 633, 10, -3 }, { -11503, 10, -4 }, { -18772, 10, -4 }, { -23137, 10, -4 }, { -32598, 10, -4 }, { -26533, 10, -4 }, { 11921, 10, -4 }, { -25499, 10, -4 }, { -4437, 10, -3 }, { 26095, 10, -4 }, { 26914, 10, -4 }, { -4867, 10, -4 }, { -37349, 10, -4 }, { -46793, 10, -4 }, { 1498, 10, -3 }, { 22048, 10, -4 }, { 28163, 10, -4 }, { 35231, 10, -4 }, { 38289, 10, -4 }, { 53568, 10, -4 }, { -6265, 10, -4 }, { -113, 10, -3 }, { 242, 10, -3 }, { 8104, 10, -4 }, { -28588, 10, -4 }, { -35876, 10, -4 }, { -23211, 10, -4 }, { -18263, 10, -4 }, { -5192, 10, -3 }, { 21614, 10, -4 }, { 29793, 10, -4 }, { 3604, 10, -3 }, { 20455, 10, -4 }, { 35309, 10, -4 }, { 28863, 10, -4 }, { -547, 10, -4 }, { -1315, 10, -4 }, { -15666, 10, -4 }, { -3919, 10, -3 }, { -56065, 10, -4 }, { 726, 10, -3 }, { 20218, 10, -4 }, { 29834, 10, -4 }, { 43087, 10, -4 }, { 64313, 10, -4 }, { 51097, 10, -4 }, { 48457, 10, -4 } }, y { { -18934, 10, -4 }, { 28379, 10, -4 }, { 40258, 10, -4 }, { -15169, 10, -4 }, { 6668, 10, -4 }, { 10387, 10, -4 }, { 33687, 10, -4 }, { 34673, 10, -4 }, { -655, 10, -3 }, { 14438, 10, -4 }, { -12022, 10, -4 }, { -2875, 10, -4 }, { 37534, 10, -4 }, { -16115, 10, -4 }, { -25869, 10, -4 }, { -7978, 10, -4 }, { 30034, 10, -4 }, { 45954, 10, -4 }, { -21742, 10, -4 }, { -30691, 10, -4 }, { -21733, 10, -4 }, { -13458, 10, -4 }, { -19716, 10, -4 }, { -14404, 10, -4 }, { -20663, 10, -4 }, { -18007, 10, -4 }, { -16086, 10, -4 }, { 43679, 10, -4 }, { 27675, 10, -4 }, { 41285, 10, -4 }, { 2498, 10, -3 }, { 355, 10, -2 }, { 36704, 10, -4 }, { 47952, 10, -4 }, { -33175, 10, -4 }, { -1177, 10, -4 }, { 54066, 10, -4 }, { 38448, 10, -4 }, { 50355, 10, -4 }, { 26222, 10, -4 }, { 34305, 10, -4 }, { 21544, 10, -4 }, { -16247, 10, -4 }, { -32113, 10, -4 }, { -22103, 10, -4 }, { -41379, 10, -4 }, { -25415, 10, -4 }, { -10711, 10, -4 }, { -21756, 10, -4 }, { -1222, 10, -3 }, { -23445, 10, -4 }, { -17303, 10, -4 }, { -5701, 10, -4 }, { -23229, 10, -4 } }, z { { -7045, 10, -4 }, { 1701, 10, -4 }, { 2104, 10, -4 }, { 10748, 10, -4 }, { 6244, 10, -4 }, { -4155, 10, -4 }, { 7405, 10, -4 }, { -3403, 10, -4 }, { 5607, 10, -4 }, { 1257, 10, -4 }, { 27, 10, -3 }, { -4636, 10, -4 }, { -3473, 10, -4 }, { 6217, 10, -4 }, { -285, 10, -4 }, { -10054, 10, -4 }, { 9447, 10, -4 }, { -8529, 10, -4 }, { 23441, 10, -4 }, { -5752, 10, -4 }, { -10642, 10, -4 }, { -7131, 10, -4 }, { 15109, 10, -4 }, { -11588, 10, -4 }, { 10653, 10, -4 }, { -2694, 10, -4 }, { -20816, 10, -4 }, { 11551, 10, -4 }, { 15978, 10, -4 }, { -11261, 10, -4 }, { -8251, 10, -4 }, { -14041, 10, -4 }, { 2184, 10, -4 }, { -2799, 10, -4 }, { 3206, 10, -4 }, { -13952, 10, -4 }, { -13645, 10, -4 }, { -15981, 10, -4 }, { -4354, 10, -4 }, { 18013, 10, -4 }, { 13575, 10, -4 }, { 3084, 10, -4 }, { 3189, 10, -3 }, { 23625, 10, -4 }, { 25315, 10, -4 }, { -6252, 10, -4 }, { -14938, 10, -4 }, { -14271, 10, -4 }, { 25611, 10, -4 }, { -2208, 10, -3 }, { 17627, 10, -4 }, { -22532, 10, -4 }, { -2327, 10, -3 }, { -2736, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0387F66200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1205977, 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 { 30479, 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 { "1100329 8 18339077078310821745", "11488393 25 17834965539133611547", "11578080 2 17172321625745591551", "11640471 11 17608377843494337506", "12156800 1 11497695908928882384", "12173636 292 17547276818729482229", "12553582 1 18411131412415870051", "12788726 201 18335984156101573147", "13009979 54 17536570938255684691", "133893 2 18197235838603620760", "13761468 95 17249507080027567774", "14784336 7 18041825247665613714", "14790565 3 17549262527818525872", "15403338 16 17100543341904721824", "15664445 248 18341896303165059423", "15876981 60 18265349334683828766", "15961568 22 18339350960027725632", "17818456 19 17615393767542033114", "19319366 153 17462854164270297201", "19591789 44 16823609580171439443", "19930381 70 18050845816736067700", "20028762 73 16827837202338540295", "20101258 96 18338532875467310315", "20642791 239 18189888730678334981", "20642791 35 18337101294612306641", "20775438 99 17910094043325704615", "20905425 154 18341610464126698212", "21033650 10 18049185292897810326", "21344244 181 16180442603956501223", "21344244 246 17908983558103342766", "23557571 272 18058724685180085738", "23559900 14 18342166799914671743", "3178227 256 18123198905648314601", "3298306 158 17833263499386050597", "4280585 95 18339911641695030410", "5085150 59 17835513105300291840", "531348 171 17981058414264205990", "532947 4 18122061180545583290", "57307002 85 16449529267504105179", "57527585 103 17751093611276874259", "6138700 20 18049998097809074184", "6700243 42 17772776925776014022", "70251023 43 18341060699691447994" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52487, 10, -2 }, { 876, 10, -2 }, { 616, 10, -2 }, { 149, 10, -2 }, { 234, 10, -2 }, { 884, 10, -2 }, { 22, 10, -2 }, { -669, 10, -2 }, { -484, 10, -2 }, { 278, 10, -2 }, { -1, 10, -1 }, { 109, 10, -2 }, { -106, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1116722, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 294, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 177, 235, 223, 121, 46, 150, 133, 88, 237, 106, 153, 185, 225, 229, 162, 137, 183, 182, 252, 179, 228, 207, 144, 196, 232, 114, 193, 71, 220, 49, 204, 100, 151, 136, 70, 222, 253, 188, 109, 164, 233, 184, 249, 112, 230, 126, 113, 215, 170, 125, 187, 104, 69, 201, 127, 211, 110, 199, 132, 77, 56, 189, 156, 175, 217, 236, 157, 91, 96, 3, 134, 210, 105, 218, 55, 158, 250, 45, 154, 65, 213, 254, 135, 131, 180, 186, 148, 209, 152, 247, 95, 139, 48, 194, 226, 20, 238, 159, 101, 43, 181, 219, 206, 178, 120, 97, 129, 147, 176, 72, 82, 171, 107, 123, 108, 124, 32, 163, 119, 208, 42, 242, 2, 239, 73, 29, 161, 93, 240, 75, 231, 172, 174, 21, 28, 47, 200, 227, 14, 23, 191, 34, 224, 111, 165, 234, 39, 149, 94, 11, 24, 203, 166, 167, 202, 66, 102, 85, 212, 243, 241, 27, 173, 37, 205, 248, 60, 103, 31, 138, 44, 83, 245, 52, 40, 4, 146, 78, 61, 30, 76, 22, 197, 41, 198, 81, 251, 6, 54, 74, 5, 141, 116, 87, 26, 33, 17, 67, 50, 16, 36, 221, 118, 7, 214, 80, 35, 68, 117, 10, 89, 19, 15, 168, 79, 38, 13, 169, 62, 145, 142, 57, 246, 160, 59, 244, 25, 51, 92, 115, 90, 128, 130, 63, 18, 53, 99, 9, 8, 195, 12, 155, 140, 98, 64, 122, 86, 58, 192, 84, 143, 190, 216 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "34", "1 -0.36", "10 0.72", "12 0.31", "13 0.37", "14 0.1", "15 -0.15", "16 -0.15", "17 0.27", "18 0.27", "19 0.37", "2 -0.84", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.28", "3 -0.81", "35 0.15", "36 0.15", "4 -0.57", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "6 -0.62", "7 0.37", "8 0.27", "9 0.41" } }, { 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 { 7, 10, 0 } }, { 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 { "6", "1 1 acceptor", "1 3 cation", "4 2 5 6 10 cation", "6 11 12 15 16 20 21 rings", "6 14 22 23 24 25 26 rings", "6 5 6 9 10 11 12 rings" } } }, count { heavy-atom 27, 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 1 } }