PC-Compound ::= { id { id cid 4109198 }, 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 }, 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, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 3, 4, 8, 11, 5, 6, 10, 14, 18, 9, 18, 13, 33, 13, 15, 16, 13, 14, 17, 20, 21, 23, 19, 34, 24, 35, 26, 22, 27, 25, 36, 22, 37, 38, 39, 40, 41, 25, 42, 43, 28, 29, 44, 45, 46, 30, 47, 31, 48, 32, 49, 32, 50, 51 }, order { double, double, single, single, double, double, single, single, double, single, single, single, single, double, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -16615, 10, -4 }, { 33893, 10, -4 }, { -17461, 10, -4 }, { -1257, 10, -3 }, { 35168, 10, -4 }, { 40293, 10, -4 }, { -19154, 10, -4 }, { -6974, 10, -4 }, { 4026, 10, -4 }, { 18138, 10, -4 }, { -32471, 10, -4 }, { 28153, 10, -4 }, { 16102, 10, -4 }, { 39051, 10, -4 }, { -43993, 10, -4 }, { -33005, 10, -4 }, { 2961, 10, -3 }, { -9629, 10, -4 }, { -45388, 10, -4 }, { 51725, 10, -4 }, { -56373, 10, -4 }, { -57071, 10, -4 }, { -43596, 10, -4 }, { 42369, 10, -4 }, { 53321, 10, -4 }, { -446, 10, -4 }, { -46139, 10, -4 }, { -3337, 10, -4 }, { 10819, 10, -4 }, { 533, 10, -3 }, { 19485, 10, -4 }, { 1674, 10, -3 }, { 2372, 10, -4 }, { -24164, 10, -4 }, { 21276, 10, -4 }, { 60092, 10, -4 }, { -65574, 10, -4 }, { -66781, 10, -4 }, { -41721, 10, -4 }, { -53174, 10, -4 }, { -36085, 10, -4 }, { 43868, 10, -4 }, { 63115, 10, -4 }, { -56131, 10, -4 }, { -39107, 10, -4 }, { -43747, 10, -4 }, { -12204, 10, -4 }, { 12986, 10, -4 }, { 3192, 10, -4 }, { 28364, 10, -4 }, { 23487, 10, -4 } }, y { { -15778, 10, -4 }, { -1337, 10, -3 }, { -19418, 10, -4 }, { -25545, 10, -4 }, { -27468, 10, -4 }, { -3073, 10, -4 }, { 1231, 10, -3 }, { -1402, 10, -4 }, { -2951, 10, -4 }, { -9475, 10, -4 }, { -9886, 10, -4 }, { -7384, 10, -4 }, { -6546, 10, -4 }, { -11188, 10, -4 }, { -16787, 10, -4 }, { 1761, 10, -4 }, { -5011, 10, -4 }, { 10792, 10, -4 }, { 6626, 10, -4 }, { -12839, 10, -4 }, { -11921, 10, -4 }, { -216, 10, -4 }, { -29356, 10, -4 }, { -6591, 10, -4 }, { -10468, 10, -4 }, { 22121, 10, -4 }, { 19157, 10, -4 }, { 31145, 10, -4 }, { 23439, 10, -4 }, { 41843, 10, -4 }, { 34138, 10, -4 }, { 43339, 10, -4 }, { -474, 10, -4 }, { 7048, 10, -4 }, { -2022, 10, -4 }, { -15824, 10, -4 }, { -17118, 10, -4 }, { 3459, 10, -4 }, { -27129, 10, -4 }, { -34667, 10, -4 }, { -36362, 10, -4 }, { -4803, 10, -4 }, { -11618, 10, -4 }, { 23622, 10, -4 }, { 26644, 10, -4 }, { 17043, 10, -4 }, { 30054, 10, -4 }, { 16369, 10, -4 }, { 49007, 10, -4 }, { 35308, 10, -4 }, { 51669, 10, -4 } }, z { { 4042, 10, -4 }, { 14176, 10, -4 }, { 18058, 10, -4 }, { -5891, 10, -4 }, { 17253, 10, -4 }, { 22104, 10, -4 }, { 17491, 10, -4 }, { 2615, 10, -4 }, { -6703, 10, -4 }, { 11228, 10, -4 }, { -1112, 10, -4 }, { -9906, 10, -4 }, { -1378, 10, -4 }, { -2251, 10, -4 }, { 2298, 10, -4 }, { -8611, 10, -4 }, { -23442, 10, -4 }, { 9928, 10, -4 }, { -12806, 10, -4 }, { -7358, 10, -4 }, { -1899, 10, -4 }, { -945, 10, -3 }, { 1036, 10, -3 }, { -28985, 10, -4 }, { -21013, 10, -4 }, { 7558, 10, -4 }, { -20861, 10, -4 }, { -2522, 10, -4 }, { 15477, 10, -4 }, { -4759, 10, -4 }, { 13239, 10, -4 }, { 3121, 10, -4 }, { -16388, 10, -4 }, { -11967, 10, -4 }, { -29694, 10, -4 }, { -1162, 10, -4 }, { 64, 10, -3 }, { -12662, 10, -4 }, { 20907, 10, -4 }, { 9853, 10, -4 }, { 6585, 10, -4 }, { -39602, 10, -4 }, { -25581, 10, -4 }, { -2043, 10, -3 }, { -17056, 10, -4 }, { -31331, 10, -4 }, { -8696, 10, -4 }, { 2343, 10, -3 }, { -12637, 10, -4 }, { 19384, 10, -4 }, { 1381, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "003EB38E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 822049, 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 { 55957, 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 { "10369192 42 17688588685883805885", "11115154 58 17201615798671802893", "11578080 2 18114455764275248076", "12160290 23 17769658594339397920", "12422481 6 17838294753390140392", "12553582 1 18339091392803264768", "12633046 712 18115006559824792279", "12788726 201 18191588549473103052", "13009979 54 18043806477703893506", "133893 2 18124619692611933401", "13757389 114 17340161890689244984", "13782708 43 18338517568969362155", "15664445 248 18342182180672437726", "15775530 1 17756723179557385771", "17357779 13 17917992741579739421", "1813 80 18202562869355776621", "20600515 1 18272925012173942888", "20642791 239 18114761411512425604", "21033648 29 17060050402854130403", "23559900 14 18271247226149530331", "244849 19 17750525159829270305", "3004659 81 17822286826115110882", "3298306 158 17907300201559146940", "340366 18 17988074603865644023", "3411729 13 18124307465964717312", "3493558 16 17170952544410374935", "4280585 95 18412824668759143980", "460360 51 18409171043202227201", "5081480 168 18339377347842672337", "6823239 73 18335414716373024009", "9841814 1 18412261778666207418", "9981440 41 15147199490989009573" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62195, 10, -2 }, { 1149, 10, -2 }, { 432, 10, -2 }, { 222, 10, -2 }, { 559, 10, -2 }, { 546, 10, -2 }, { 63, 10, -2 }, { -768, 10, -2 }, { 511, 10, -2 }, { -97, 10, -2 }, { -126, 10, -2 }, { -214, 10, -2 }, { -34, 10, -2 }, { 199, 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 { 1338319, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3432, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 87, 80, 102, 56, 6, 27, 43, 138, 106, 64, 144, 96, 148, 84, 51, 90, 127, 82, 93, 105, 109, 143, 140, 146, 134, 147, 40, 67, 100, 120, 91, 99, 79, 141, 151, 28, 29, 25, 103, 63, 58, 133, 11, 116, 12, 14, 46, 85, 118, 20, 89, 152, 131, 117, 39, 45, 83, 62, 55, 44, 48, 145, 137, 16, 124, 150, 132, 68, 18, 66, 94, 42, 49, 36, 35, 123, 122, 101, 107, 19, 136, 97, 23, 30, 41, 121, 5, 135, 75, 72, 9, 71, 70, 95, 104, 21, 13, 149, 22, 38, 33, 142, 128, 115, 47, 73, 110, 76, 31, 7, 24, 130, 69, 61, 17, 78, 139, 32, 77, 92, 108, 50, 65, 54, 111, 125, 114, 34, 112, 10, 98, 53, 4, 119, 129, 15, 52, 59, 60, 26, 81, 8, 88, 2, 113, 126, 74, 3, 86, 57, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "45", "1 1.45", "10 -0.64", "11 -0.01", "12 0.09", "13 0.41", "14 -0.01", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.72", "19 -0.14", "2 1.5", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.14", "24 -0.15", "25 -0.15", "26 0.09", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.65", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "6 -0.65", "7 -0.57", "8 -0.44", "9 -0.39" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 2 10 12 13 14 rings", "6 11 15 16 19 21 22 rings", "6 12 14 17 20 24 25 rings", "6 26 28 29 30 31 32 rings" } } }, count { heavy-atom 32, 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 2 } }