PC-Compounds ::= { { id { id cid 23857850 }, 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 }, element { f, o, 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29 }, aid2 { 30, 21, 29, 23, 51, 12, 13, 14, 7, 17, 20, 8, 17, 8, 10, 11, 15, 31, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 16, 17, 40, 41, 42, 43, 18, 19, 21, 44, 22, 45, 24, 46, 47, 23, 23, 48, 25, 26, 27, 49, 28, 50, 30, 52, 30, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, 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, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 4, top 16, bottom 17, below 40, parity any, type tetrahedral } }, 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 }, conformers { { x { { 56787, 10, -4 }, { -1098, 10, -3 }, { 6393, 10, -4 }, { -21492, 10, -4 }, { 6063, 10, -4 }, { -6763, 10, -4 }, { 7926, 10, -4 }, { 57, 10, -4 }, { -44125, 10, -4 }, { -39371, 10, -4 }, { -40215, 10, -4 }, { -24471, 10, -4 }, { -25288, 10, -4 }, { -7317, 10, -4 }, { -59181, 10, -4 }, { -366, 10, -3 }, { -2895, 10, -4 }, { -9021, 10, -4 }, { 5048, 10, -4 }, { 13063, 10, -4 }, { -5676, 10, -4 }, { 8393, 10, -4 }, { 3033, 10, -4 }, { 24761, 10, -4 }, { 25358, 10, -4 }, { 34985, 10, -4 }, { 36175, 10, -4 }, { 45805, 10, -4 }, { -19792, 10, -4 }, { 464, 10, -2 }, { -39101, 10, -4 }, { -45135, 10, -4 }, { -41204, 10, -4 }, { -42654, 10, -4 }, { -46036, 10, -4 }, { -18632, 10, -4 }, { -22173, 10, -4 }, { -19469, 10, -4 }, { -23549, 10, -4 }, { -1747, 10, -4 }, { -62479, 10, -4 }, { -64753, 10, -4 }, { -61882, 10, -4 }, { -15886, 10, -4 }, { 9214, 10, -4 }, { 16688, 10, -4 }, { 5795, 10, -4 }, { 15168, 10, -4 }, { 17472, 10, -4 }, { 34741, 10, -4 }, { 12506, 10, -4 }, { 36638, 10, -4 }, { 53776, 10, -4 }, { -28831, 10, -4 }, { -14678, 10, -4 }, { -23015, 10, -4 } }, y { { 35, 10, -4 }, { 43336, 10, -4 }, { 50311, 10, -4 }, { -6793, 10, -4 }, { -19071, 10, -4 }, { -4674, 10, -4 }, { -2114, 10, -3 }, { -12303, 10, -4 }, { -19571, 10, -4 }, { -23891, 10, -4 }, { -4967, 10, -4 }, { -20994, 10, -4 }, { -27, 10, -2 }, { -4087, 10, -4 }, { -21557, 10, -4 }, { 10513, 10, -4 }, { -9028, 10, -4 }, { 20393, 10, -4 }, { 14015, 10, -4 }, { -26937, 10, -4 }, { 33778, 10, -4 }, { 27398, 10, -4 }, { 37279, 10, -4 }, { -19714, 10, -4 }, { -18009, 10, -4 }, { -14749, 10, -4 }, { -11339, 10, -4 }, { -8077, 10, -4 }, { 38916, 10, -4 }, { -6374, 10, -4 }, { -25842, 10, -4 }, { -18643, 10, -4 }, { -34612, 10, -4 }, { -2172, 10, -4 }, { 1655, 10, -4 }, { -27387, 10, -4 }, { -24064, 10, -4 }, { -8176, 10, -4 }, { 7984, 10, -4 }, { -9799, 10, -4 }, { -18691, 10, -4 }, { -1552, 10, -3 }, { -32054, 10, -4 }, { 17192, 10, -4 }, { 6489, 10, -4 }, { -36073, 10, -4 }, { -30176, 10, -4 }, { 29987, 10, -4 }, { -21831, 10, -4 }, { -16058, 10, -4 }, { 50823, 10, -4 }, { -10002, 10, -4 }, { -4223, 10, -4 }, { 34298, 10, -4 }, { 3242, 10, -3 }, { 47814, 10, -4 } }, z { { -17388, 10, -4 }, { 12207, 10, -4 }, { -8357, 10, -4 }, { -2282, 10, -4 }, { 1565, 10, -3 }, { 25573, 10, -4 }, { 28761, 10, -4 }, { 3478, 10, -3 }, { -15846, 10, -4 }, { -1933, 10, -4 }, { -18349, 10, -4 }, { 6, 10, -4 }, { -15871, 10, -4 }, { 109, 10, -4 }, { -17359, 10, -4 }, { -212, 10, -3 }, { 13803, 10, -4 }, { 6139, 10, -4 }, { -1244, 10, -3 }, { 5831, 10, -4 }, { 4076, 10, -4 }, { -14502, 10, -4 }, { -6244, 10, -4 }, { -381, 10, -4 }, { -14213, 10, -4 }, { 7706, 10, -4 }, { -19958, 10, -4 }, { 196, 10, -3 }, { 22513, 10, -4 }, { -11873, 10, -4 }, { -23332, 10, -4 }, { 5802, 10, -4 }, { -532, 10, -4 }, { -28669, 10, -4 }, { -11803, 10, -4 }, { -6748, 10, -4 }, { 10263, 10, -4 }, { -23406, 10, -4 }, { -1753, 10, -3 }, { -741, 10, -3 }, { -274, 10, -2 }, { -10115, 10, -4 }, { -15807, 10, -4 }, { 13893, 10, -4 }, { -19059, 10, -4 }, { 1071, 10, -3 }, { -1696, 10, -4 }, { -22595, 10, -4 }, { -20639, 10, -4 }, { 18488, 10, -4 }, { -15905, 10, -4 }, { -30725, 10, -4 }, { 8249, 10, -4 }, { 18392, 10, -4 }, { 29699, 10, -4 }, { 28024, 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 "016C0ABA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 699688, 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 { 40599, 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 { "10006869 2 17537740801531807641", "10369192 42 16842440688413719410", "11115154 58 18272927237942876407", "11578080 2 17274810325173448832", "11763715 3 16771580436383948282", "12160290 23 17480542020854019677", "12293681 160 18040716982799087506", "12788726 201 18196362629150797591", "13149001 5 17897731095991016890", "13583140 156 15944869411316175576", "13911987 19 18189067532831263110", "13965767 371 15377921543780095080", "14790565 3 17761202220715271229", "14840074 17 17905903470032230361", "15664445 248 18339348747228238655", "17492 54 18187364367586531982", "1813 80 18131067164636296911", "19319366 153 17314782998130703115", "20600515 1 17977342210763675827", "20642791 239 18187354390625299957", "21120745 212 18273218573305214249", "23419403 2 17391103647335506099", "23559900 14 18055898022070882639", "3298306 158 17688031225019252236", "463206 1 18126001813082303798", "57527585 103 17097809839928763202", "57527585 21 17976300999069091548", "6004065 56 18054222412987520052", "6669772 16 17680413743968775950" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57347, 10, -2 }, { 828, 10, -2 }, { 538, 10, -2 }, { 263, 10, -2 }, { 47, 10, -2 }, { 923, 10, -2 }, { -191, 10, -2 }, { -883, 10, -2 }, { 657, 10, -2 }, { 195, 10, -2 }, { -79, 10, -2 }, { -6, 10, -2 }, { -51, 10, -2 }, { -201, 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 { 1229596, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3202, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 128, 141, 40, 74, 106, 80, 87, 81, 34, 155, 82, 114, 70, 37, 83, 69, 98, 100, 110, 121, 112, 59, 99, 36, 132, 159, 46, 147, 163, 43, 157, 156, 127, 165, 44, 63, 24, 91, 57, 133, 94, 14, 145, 90, 84, 45, 107, 27, 31, 149, 154, 76, 138, 77, 104, 89, 101, 35, 65, 134, 171, 25, 116, 102, 49, 170, 8, 124, 47, 162, 19, 158, 12, 167, 136, 103, 113, 95, 78, 122, 85, 137, 160, 79, 108, 131, 143, 62, 148, 61, 105, 109, 86, 42, 28, 33, 20, 168, 10, 55, 3, 56, 152, 153, 93, 6, 97, 117, 5, 30, 119, 135, 88, 21, 54, 58, 161, 123, 151, 51, 29, 111, 22, 16, 67, 164, 7, 126, 71, 17, 150, 144, 32, 73, 23, 166, 41, 140, 118, 18, 125, 11, 13, 15, 60, 52, 130, 48, 96, 50, 9, 139, 142, 26, 146, 72, 39, 53, 92, 129, 4, 2, 115, 75, 68, 64, 172, 169, 66, 38, 120 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.19", "12 0.27", "13 0.27", "14 0.59", "16 -0.14", "17 0.01", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.4", "21 0.08", "22 -0.15", "23 0.08", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.53", "30 0.19", "4 -0.81", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 0.31", "50 0.15", "51 0.45", "52 0.15", "53 0.15", "6 -0.34", "7 -0.42" } }, { 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 { 72, 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 { "8", "1 2 acceptor", "1 3 donor", "1 4 cation", "3 5 6 17 cation", "5 5 6 7 8 17 rings", "6 16 18 19 21 22 23 rings", "6 24 25 26 27 28 30 rings", "6 4 9 10 11 12 13 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }