PC-Compounds ::= { { id { id cid 60524069 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 19, 21, 15, 16, 27, 9, 11, 14, 12, 13, 15, 16, 20, 42, 27, 28, 50, 10, 30, 31, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 16, 40, 41, 17, 18, 19, 21, 43, 44, 22, 23, 45, 24, 46, 25, 47, 26, 27, 26, 48, 49, 29, 51, 52, 53, 54, 55 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 7444, 10, -4 }, { -38001, 10, -4 }, { -9789, 10, -4 }, { 57767, 10, -4 }, { -33154, 10, -4 }, { -34909, 10, -4 }, { -29, 10, -4 }, { 40711, 10, -4 }, { -47001, 10, -4 }, { -51185, 10, -4 }, { -2976, 10, -3 }, { -4898, 10, -3 }, { -25795, 10, -4 }, { -23445, 10, -4 }, { -30753, 10, -4 }, { -10453, 10, -4 }, { -16602, 10, -4 }, { -9647, 10, -4 }, { -8487, 10, -4 }, { 13562, 10, -4 }, { 3517, 10, -4 }, { 22736, 10, -4 }, { 17783, 10, -4 }, { 36132, 10, -4 }, { 31181, 10, -4 }, { 40354, 10, -4 }, { 45701, 10, -4 }, { 48979, 10, -4 }, { 52124, 10, -4 }, { -49154, 10, -4 }, { -53641, 10, -4 }, { -46006, 10, -4 }, { -61889, 10, -4 }, { -38035, 10, -4 }, { -21456, 10, -4 }, { -52476, 10, -4 }, { -54921, 10, -4 }, { -25324, 10, -4 }, { -15717, 10, -4 }, { -22034, 10, -4 }, { -26855, 10, -4 }, { -2152, 10, -4 }, { -14014, 10, -4 }, { -11085, 10, -4 }, { 11018, 10, -4 }, { 19226, 10, -4 }, { 11294, 10, -4 }, { 34478, 10, -4 }, { 50736, 10, -4 }, { 30911, 10, -4 }, { 58244, 10, -4 }, { 43544, 10, -4 }, { 42938, 10, -4 }, { 57672, 10, -4 }, { 58177, 10, -4 } }, y { { 31632, 10, -4 }, { 29247, 10, -4 }, { -37488, 10, -4 }, { -1814, 10, -4 }, { -20345, 10, -4 }, { 10091, 10, -4 }, { -16211, 10, -4 }, { 13143, 10, -4 }, { -1828, 10, -3 }, { -4049, 10, -4 }, { -1344, 10, -3 }, { 6233, 10, -4 }, { 1347, 10, -4 }, { -18517, 10, -4 }, { 21806, 10, -4 }, { -25447, 10, -4 }, { 25706, 10, -4 }, { 28567, 10, -4 }, { 2699, 10, -3 }, { -18678, 10, -4 }, { 31933, 10, -4 }, { -817, 10, -3 }, { -31621, 10, -4 }, { -10605, 10, -4 }, { -34055, 10, -4 }, { -23548, 10, -4 }, { 345, 10, -4 }, { 24983, 10, -4 }, { 30245, 10, -4 }, { -24915, 10, -4 }, { -21823, 10, -4 }, { -954, 10, -4 }, { -4287, 10, -4 }, { -14532, 10, -4 }, { -18783, 10, -4 }, { 2673, 10, -4 }, { 15136, 10, -4 }, { 5431, 10, -4 }, { 2088, 10, -4 }, { -8031, 10, -4 }, { -23616, 10, -4 }, { -6504, 10, -4 }, { 28275, 10, -4 }, { 25419, 10, -4 }, { 34558, 10, -4 }, { 1729, 10, -4 }, { -40261, 10, -4 }, { -44128, 10, -4 }, { -25651, 10, -4 }, { 14413, 10, -4 }, { 22555, 10, -4 }, { 32514, 10, -4 }, { 32631, 10, -4 }, { 22878, 10, -4 }, { 39338, 10, -4 } }, z { { 7133, 10, -4 }, { 7888, 10, -4 }, { 3453, 10, -4 }, { 1232, 10, -4 }, { -1272, 10, -4 }, { -525, 10, -3 }, { 5236, 10, -4 }, { -3571, 10, -4 }, { 2968, 10, -4 }, { 6799, 10, -4 }, { -13717, 10, -4 }, { -4264, 10, -4 }, { -1275, 10, -3 }, { 9426, 10, -4 }, { 1289, 10, -4 }, { 5698, 10, -4 }, { 301, 10, -4 }, { -118, 10, -2 }, { 11358, 10, -4 }, { 2153, 10, -4 }, { -953, 10, -3 }, { 216, 10, -3 }, { -887, 10, -4 }, { -875, 10, -4 }, { -3918, 10, -4 }, { -3914, 10, -4 }, { -878, 10, -4 }, { -4159, 10, -4 }, { 9692, 10, -4 }, { 11446, 10, -4 }, { -5031, 10, -4 }, { 15959, 10, -4 }, { 9196, 10, -4 }, { -20853, 10, -4 }, { -18518, 10, -4 }, { -14016, 10, -4 }, { -19, 10, -2 }, { -22919, 10, -4 }, { -8619, 10, -4 }, { 12218, 10, -4 }, { 18537, 10, -4 }, { 7411, 10, -4 }, { -21702, 10, -4 }, { 21737, 10, -4 }, { -16856, 10, -4 }, { 4901, 10, -4 }, { -1099, 10, -4 }, { -6296, 10, -4 }, { -6351, 10, -4 }, { -5854, 10, -4 }, { -9466, 10, -4 }, { -9949, 10, -4 }, { 15154, 10, -4 }, { 15592, 10, -4 }, { 9034, 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 "039B862500000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 707306, 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 { 45671, 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 { "10670039 82 18262534619540464262", "11112241 14 17199932664273320016", "11513181 2 18273498978803297126", "12156800 1 16412985589847414073", "13122387 1 18049156661943519484", "13402501 40 18337388348255591176", "13561361 72 18335695057842365440", "14117953 113 16895948047415981053", "14251764 38 18411139091500474802", "14394314 77 18340778104430192121", "14790565 3 18123755249440731593", "14932702 115 18198634409237448280", "15320467 1 18338518659162522408", "19311894 1 17043734509027896295", "20721686 56 18263926703760149203", "20764821 26 17688310505014252516", "21623110 236 18339648841262620201", "23559900 14 18268987575578915090", "350125 39 18410292524109454448", "392239 28 18409733936824720555", "463206 1 18337397037207046144", "469060 322 16805898294625870199", "50150288 127 16700366086059822584", "5047190 48 17115496901880414920", "6433294 58 18411418414846399616" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56312, 10, -2 }, { 1139, 10, -2 }, { 556, 10, -2 }, { 105, 10, -2 }, { 525, 10, -2 }, { 59, 10, -2 }, { -1, 10, -1 }, { 125, 10, -2 }, { 25, 10, -2 }, { 204, 10, -2 }, { 41, 10, -2 }, { -47, 10, -2 }, { 38, 10, -2 }, { 65, 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 { 1168538, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3205, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 4, 104, 33, 8, 21, 90, 95, 17, 18, 44, 72, 52, 120, 61, 102, 111, 78, 115, 56, 100, 42, 25, 41, 30, 101, 62, 117, 31, 131, 87, 65, 132, 9, 81, 123, 32, 45, 124, 122, 98, 119, 74, 76, 12, 114, 55, 54, 68, 125, 73, 23, 127, 60, 83, 47, 134, 67, 14, 105, 116, 86, 128, 110, 49, 113, 40, 96, 39, 77, 34, 71, 22, 75, 109, 94, 84, 126, 121, 88, 79, 133, 10, 1, 82, 13, 80, 63, 89, 50, 36, 69, 7, 53, 59, 92, 106, 26, 70, 93, 103, 29, 28, 11, 20, 66, 51, 46, 3, 64, 107, 129, 24, 108, 97, 37, 19, 91, 57, 15, 99, 2, 27, 85, 35, 118, 112, 16, 43, 5, 58, 48, 38, 130 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "11 0.27", "12 0.3", "13 0.3", "14 0.33", "15 0.72", "16 0.57", "17 -0.09", "18 -0.15", "19 -0.11", "2 -0.57", "20 0.12", "21 -0.11", "22 -0.15", "23 -0.15", "24 0.09", "25 -0.15", "26 -0.15", "27 0.54", "28 0.3", "3 -0.57", "4 -0.57", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.37", "6 -0.66", "7 -0.55", "8 -0.73", "9 0.27" } }, { 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 { 104, 10, -1 } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "1 8 donor", "5 1 17 18 19 21 rings", "6 20 22 23 24 25 26 rings", "7 5 6 9 10 11 12 13 rings" } } }, count { heavy-atom 29, 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 6 } } }