PC-Compounds ::= { { id { id cid 54730396 }, 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 }, element { s, s, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 15, 16, 17, 19, 19, 19, 20, 20, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 12, 14, 14, 19, 15, 34, 16, 18, 22, 27, 21, 11, 16, 28, 20, 21, 32, 18, 35, 36, 12, 13, 15, 14, 18, 17, 17, 29, 21, 30, 31, 22, 23, 24, 25, 33, 26, 37, 26, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -13035, 10, -4 }, { -4846, 10, -4 }, { -2269, 10, -3 }, { -39207, 10, -4 }, { -28153, 10, -4 }, { 29225, 10, -4 }, { 19917, 10, -4 }, { -29158, 10, -4 }, { 22395, 10, -4 }, { -791, 10, -3 }, { -22862, 10, -4 }, { -20933, 10, -4 }, { -17879, 10, -4 }, { -12239, 10, -4 }, { -25125, 10, -4 }, { -33583, 10, -4 }, { -31228, 10, -4 }, { -1853, 10, -3 }, { 12173, 10, -4 }, { 28618, 10, -4 }, { 18532, 10, -4 }, { 31919, 10, -4 }, { 31463, 10, -4 }, { 38066, 10, -4 }, { 37612, 10, -4 }, { 40914, 10, -4 }, { 16543, 10, -4 }, { -30484, 10, -4 }, { -34683, 10, -4 }, { 12208, 10, -4 }, { 17939, 10, -4 }, { 20633, 10, -4 }, { 29215, 10, -4 }, { -26112, 10, -4 }, { 101, 10, -4 }, { -7898, 10, -4 }, { 40672, 10, -4 }, { 39828, 10, -4 }, { 45699, 10, -4 }, { 14524, 10, -4 }, { 16796, 10, -4 }, { 8536, 10, -4 } }, y { { 2372, 10, -4 }, { 31093, 10, -4 }, { -26712, 10, -4 }, { -23812, 10, -4 }, { 31729, 10, -4 }, { -19583, 10, -4 }, { 27764, 10, -4 }, { -5153, 10, -4 }, { 7226, 10, -4 }, { 2458, 10, -3 }, { 636, 10, -4 }, { -6786, 10, -4 }, { 13878, 10, -4 }, { 16174, 10, -4 }, { -20274, 10, -4 }, { -18302, 10, -4 }, { -25935, 10, -4 }, { 2382, 10, -3 }, { 25847, 10, -4 }, { -944, 10, -4 }, { 2051, 10, -3 }, { -14186, 10, -4 }, { 438, 10, -3 }, { -22107, 10, -4 }, { -3541, 10, -4 }, { -16785, 10, -4 }, { -25892, 10, -4 }, { 471, 10, -4 }, { -36214, 10, -4 }, { 18574, 10, -4 }, { 34542, 10, -4 }, { 2618, 10, -4 }, { 14499, 10, -4 }, { -35789, 10, -4 }, { 1837, 10, -3 }, { 31449, 10, -4 }, { -32431, 10, -4 }, { 588, 10, -4 }, { -22952, 10, -4 }, { -26861, 10, -4 }, { -35883, 10, -4 }, { -2002, 10, -3 } }, z { { 21294, 10, -4 }, { 16838, 10, -4 }, { 22344, 10, -4 }, { -22264, 10, -4 }, { -12644, 10, -4 }, { 14595, 10, -4 }, { -1894, 10, -4 }, { -13155, 10, -4 }, { 9235, 10, -4 }, { -20704, 10, -4 }, { -2228, 10, -4 }, { 924, 10, -3 }, { -1218, 10, -4 }, { 11147, 10, -4 }, { 10464, 10, -4 }, { -12817, 10, -4 }, { -82, 10, -4 }, { -11656, 10, -4 }, { 20579, 10, -4 }, { -507, 10, -4 }, { 7923, 10, -4 }, { 2371, 10, -4 }, { -13082, 10, -4 }, { -7327, 10, -4 }, { -2278, 10, -3 }, { -19902, 10, -4 }, { 1623, 10, -3 }, { -21502, 10, -4 }, { 187, 10, -4 }, { 28741, 10, -4 }, { 2389, 10, -3 }, { 18132, 10, -4 }, { -1612, 10, -3 }, { 21592, 10, -4 }, { -20132, 10, -4 }, { -2817, 10, -3 }, { -5156, 10, -4 }, { -32579, 10, -4 }, { -27453, 10, -4 }, { 26931, 10, -4 }, { 11774, 10, -4 }, { 11648, 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 "03431E9C00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 824539, 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 { 55893, 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 { "12156800 1 13489188342224930898", "12539773 59 18048627869912554020", "12553582 1 18341625780111730626", "12788726 201 18269562637123658233", "13947920 24 17028564998734967598", "150020 26 13036703220789943589", "15664445 248 17973151009793397717", "16752209 62 17693096267087797328", "17809404 112 17916003699692312422", "18981168 100 11891339703514963792", "20775530 9 18342464780461211790", "21285901 2 17976790372001308709", "21315764 21 16735216107539696963", "238 59 18193271012822765858", "35225 105 18125740992761158815", "70251023 43 18272370905637948047" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51906, 10, -2 }, { 73, 10, -1 }, { 433, 10, -2 }, { 251, 10, -2 }, { 426, 10, -2 }, { 126, 10, -2 }, { -17, 10, -2 }, { -572, 10, -2 }, { -366, 10, -2 }, { -188, 10, -2 }, { 5, 10, -1 }, { -31, 10, -2 }, { -17, 10, -2 }, { 49, 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 { 1098066, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2911, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 4, 168, 86, 154, 16, 131, 1, 81, 151, 199, 42, 186, 75, 162, 147, 107, 144, 185, 130, 23, 43, 52, 203, 159, 187, 94, 96, 62, 211, 153, 15, 46, 161, 45, 2, 133, 78, 49, 207, 118, 132, 137, 129, 184, 214, 149, 191, 209, 152, 116, 34, 110, 41, 7, 155, 68, 120, 126, 165, 192, 47, 59, 31, 204, 48, 146, 32, 89, 97, 156, 135, 24, 55, 108, 79, 40, 65, 19, 29, 127, 136, 36, 14, 30, 11, 84, 37, 21, 179, 178, 82, 143, 95, 124, 195, 92, 210, 90, 148, 169, 134, 145, 183, 128, 189, 50, 58, 85, 93, 164, 61, 139, 83, 109, 20, 33, 140, 213, 141, 198, 8, 125, 173, 88, 123, 170, 56, 98, 180, 121, 102, 114, 69, 157, 91, 18, 119, 142, 73, 190, 181, 163, 64, 6, 44, 160, 13, 99, 9, 25, 171, 197, 101, 212, 28, 54, 208, 72, 74, 66, 150, 63, 71, 22, 5, 175, 115, 106, 12, 104, 67, 176, 60, 17, 27, 201, 38, 166, 172, 200, 87, 53, 177, 174, 196, 182, 76, 113, 111, 80, 77, 103, 10, 138, 193, 194, 205, 39, 122, 188, 26, 167, 51, 202, 57, 105, 206, 117, 112, 100, 158, 35, 70 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 -0.8", "11 0.06", "12 -0.01", "13 -0.09", "14 0.1", "15 0.12", "16 0.62", "17 -0.14", "18 0.72", "19 0.29", "2 -0.29", "20 0.12", "21 0.57", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "28 0.37", "29 0.15", "3 -0.53", "32 0.37", "33 0.15", "34 0.45", "35 0.37", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.57", "6 -0.36", "7 -0.57", "8 -0.49", "9 -0.55" } }, { 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 { 7, 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 10 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 11 12 13 14 rings", "6 20 22 23 24 25 26 rings", "6 8 11 12 15 16 17 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 54 } } }