PC-Compounds ::= { { id { id cid 70658315 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16 }, aid2 { 17, 39, 17, 4, 5, 18, 19, 6, 20, 21, 8, 22, 23, 7, 11, 9, 13, 10, 24, 25, 12, 26, 27, 17, 28, 29, 14, 32, 16, 30, 31, 15, 33, 15, 34, 35, 36, 37, 38 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -62301, 10, -4 }, { -45045, 10, -4 }, { -2378, 10, -4 }, { 5007, 10, -4 }, { -17222, 10, -4 }, { 19693, 10, -4 }, { 24452, 10, -4 }, { -25693, 10, -4 }, { 15152, 10, -4 }, { -40584, 10, -4 }, { 28559, 10, -4 }, { 15766, 10, -4 }, { 38078, 10, -4 }, { 42186, 10, -4 }, { 46945, 10, -4 }, { 6526, 10, -4 }, { -49139, 10, -4 }, { -1447, 10, -4 }, { 2591, 10, -4 }, { -33, 10, -4 }, { 4188, 10, -4 }, { -21097, 10, -4 }, { -18224, 10, -4 }, { -24247, 10, -4 }, { -22337, 10, -4 }, { 18172, 10, -4 }, { 484, 10, -3 }, { -44149, 10, -4 }, { -42074, 10, -4 }, { 12962, 10, -4 }, { 26007, 10, -4 }, { 24986, 10, -4 }, { 4193, 10, -3 }, { 4909, 10, -3 }, { 57554, 10, -4 }, { 9273, 10, -4 }, { -3878, 10, -4 }, { 7147, 10, -4 }, { -67923, 10, -4 } }, y { { -693, 10, -4 }, { 13863, 10, -4 }, { -17249, 10, -4 }, { -9176, 10, -4 }, { -19892, 10, -4 }, { -7226, 10, -4 }, { 4761, 10, -4 }, { -7128, 10, -4 }, { 16037, 10, -4 }, { -10088, 10, -4 }, { -17628, 10, -4 }, { 27096, 10, -4 }, { 6346, 10, -4 }, { -16042, 10, -4 }, { -4055, 10, -4 }, { 38696, 10, -4 }, { 2378, 10, -4 }, { -12118, 10, -4 }, { -26958, 10, -4 }, { 276, 10, -4 }, { -14662, 10, -4 }, { -2651, 10, -3 }, { -25288, 10, -4 }, { -1454, 10, -4 }, { -656, 10, -4 }, { 20343, 10, -4 }, { 12849, 10, -4 }, { -16281, 10, -4 }, { -15558, 10, -4 }, { 23005, 10, -4 }, { 30894, 10, -4 }, { -27023, 10, -4 }, { 15626, 10, -4 }, { -24141, 10, -4 }, { -2822, 10, -4 }, { 43252, 10, -4 }, { 35352, 10, -4 }, { 46405, 10, -4 }, { 7343, 10, -4 } }, z { { 1849, 10, -4 }, { -535, 10, -4 }, { -5185, 10, -4 }, { 556, 10, -3 }, { -2376, 10, -4 }, { 2744, 10, -4 }, { -2568, 10, -4 }, { -1952, 10, -4 }, { -5632, 10, -4 }, { -75, 10, -4 }, { 5529, 10, -4 }, { 4987, 10, -4 }, { -5095, 10, -4 }, { 3003, 10, -4 }, { -2309, 10, -4 }, { 1633, 10, -4 }, { 42, 10, -3 }, { -14844, 10, -4 }, { -6434, 10, -4 }, { 7713, 10, -4 }, { 15058, 10, -4 }, { -10219, 10, -4 }, { 7118, 10, -4 }, { -11231, 10, -4 }, { 623, 10, -3 }, { -15291, 10, -4 }, { -7403, 10, -4 }, { -8383, 10, -4 }, { 9303, 10, -4 }, { 14771, 10, -4 }, { 5965, 10, -4 }, { 9663, 10, -4 }, { -9239, 10, -4 }, { 517, 10, -3 }, { -4278, 10, -4 }, { -7933, 10, -4 }, { 992, 10, -4 }, { 9377, 10, -4 }, { 2071, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436290B00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 258665, 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 { 30505, 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 { "10354089 29 18333453140300126139", "10366900 7 17530962493120037123", "10688039 33 17967814903590728917", "11045977 3 17968101954052070707", "116883 192 18197785397445462630", "12166972 35 18131912676430012139", "12507557 5 18412546526750875907", "13583140 156 18188501267242165051", "14341114 176 18187654604617915779", "14464042 87 18202007594751779625", "14790565 3 17688030130088233532", "15210252 30 17968386766081558460", "15420108 30 17769917285289699360", "1601671 61 18341895177751122302", "18335252 114 18339069394946236253", "20671657 1 18266741479022733237", "21033648 29 17386549346109297149", "212847 35 18334296474097328103", "21285901 2 17916317043405377622", "21478907 32 18121780522235625322", "21503847 285 18260266377689694227", "221357 26 18335697230995512469", "22289505 5 18335415742616694982", "23402539 116 18202274792988205262", "23402655 69 18409449223870339294", "23558518 356 17755860075704057554", "3014063 31 18410572868460584296", "345986 75 17897988163032348170", "34934 24 18340764953313275022", "351380 180 18409166615264595575", "5939293 188 18341048622643708204", "7832392 63 18268706276421433598", "84936 182 17837772596888272528", "8509985 295 18408881828266693519", "9981440 41 17402322067426429816" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33811, 10, -2 }, { 1094, 10, -2 }, { 32, 10, -1 }, { 74, 10, -2 }, { 1533, 10, -2 }, { 369, 10, -2 }, { 0, 10, 0 }, { -164, 10, -2 }, { -5, 10, -2 }, { -15, 10, -1 }, { -3, 10, -1 }, { -24, 10, -2 }, { -2, 10, -2 }, { -39, 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 { 670671, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2007, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 4, 233, 78, 172, 31, 140, 6, 208, 94, 160, 131, 201, 2, 176, 77, 218, 25, 216, 244, 173, 219, 8, 180, 105, 195, 15, 159, 232, 74, 96, 84, 157, 197, 148, 62, 118, 212, 79, 138, 133, 41, 230, 101, 228, 37, 142, 237, 185, 153, 154, 240, 12, 202, 222, 181, 213, 102, 169, 104, 243, 141, 13, 165, 193, 72, 204, 210, 28, 68, 177, 115, 17, 14, 146, 149, 116, 75, 145, 192, 225, 236, 152, 227, 135, 93, 35, 207, 50, 151, 67, 179, 158, 214, 130, 83, 88, 211, 226, 139, 203, 220, 71, 235, 46, 92, 129, 200, 11, 126, 156, 191, 43, 108, 52, 221, 186, 238, 163, 53, 99, 137, 9, 22, 111, 127, 121, 89, 223, 178, 205, 231, 136, 170, 51, 155, 38, 168, 187, 27, 161, 45, 198, 20, 184, 107, 234, 55, 34, 164, 64, 1, 5, 162, 132, 80, 59, 95, 70, 21, 224, 36, 229, 33, 65, 166, 196, 109, 100, 56, 183, 16, 206, 3, 66, 103, 175, 7, 47, 119, 32, 215, 10, 128, 189, 167, 98, 23, 86, 48, 40, 58, 144, 194, 242, 241, 26, 57, 123, 209, 150, 76, 39, 110, 81, 120, 42, 61, 199, 44, 91, 171, 117, 122, 63, 54, 125, 69, 147, 97, 29, 30, 190, 112, 106, 182, 134, 113, 114, 90, 124, 174, 188, 85, 239, 143, 217, 18, 19, 87, 82, 60, 73, 49, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.65", "10 0.06", "11 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "17 0.66", "2 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.5", "4 0.14", "6 -0.14", "7 -0.14", "9 0.14" } }, { 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 { 8, 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 { "6", "1 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "3 1 2 17 anion", "5 3 4 5 8 10 hydrophobe", "6 6 7 11 13 14 15 rings" } } }, count { heavy-atom 17, 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 } } }