PC-Compounds ::= { { id { id cid 25138017 }, 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 }, element { 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, 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, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 17, 18, 18, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 16, 42, 27, 10, 17, 37, 17, 19, 19, 20, 40, 19, 22, 27, 47, 48, 9, 11, 12, 28, 10, 13, 14, 29, 30, 31, 32, 33, 34, 15, 35, 16, 36, 16, 38, 18, 22, 39, 21, 24, 23, 41, 43, 25, 27, 26, 44, 26, 45, 46 }, order { single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 314, 10, -4 }, { -10124, 10, -4 }, { 2106, 10, -3 }, { -2228, 10, -4 }, { -25053, 10, -4 }, { -9966, 10, -4 }, { -27602, 10, -4 }, { 44258, 10, -4 }, { 32526, 10, -4 }, { 21467, 10, -4 }, { 57185, 10, -4 }, { 46515, 10, -4 }, { 32761, 10, -4 }, { 10643, 10, -4 }, { 21935, 10, -4 }, { 10877, 10, -4 }, { 10373, 10, -4 }, { 13555, 10, -4 }, { -1177, 10, -3 }, { -30728, 10, -4 }, { -23483, 10, -4 }, { 2874, 10, -4 }, { -29097, 10, -4 }, { -43589, 10, -4 }, { -41957, 10, -4 }, { -49204, 10, -4 }, { -21543, 10, -4 }, { 42834, 10, -4 }, { 55821, 10, -4 }, { 65383, 10, -4 }, { 60341, 10, -4 }, { 5461, 10, -3 }, { 37472, 10, -4 }, { 49223, 10, -4 }, { 41253, 10, -4 }, { 2107, 10, -4 }, { 30031, 10, -4 }, { 2217, 10, -3 }, { 23706, 10, -4 }, { -31829, 10, -4 }, { -13674, 10, -4 }, { -6497, 10, -4 }, { 4388, 10, -4 }, { -49335, 10, -4 }, { -46939, 10, -4 }, { -59218, 10, -4 }, { -36831, 10, -4 }, { -22562, 10, -4 } }, y { { -27324, 10, -4 }, { -24229, 10, -4 }, { 13648, 10, -4 }, { 18011, 10, -4 }, { 22751, 10, -4 }, { 40678, 10, -4 }, { -37964, 10, -4 }, { -734, 10, -4 }, { -758, 10, -3 }, { -331, 10, -4 }, { -2713, 10, -4 }, { -5078, 10, -4 }, { -21463, 10, -4 }, { -6965, 10, -4 }, { -28095, 10, -4 }, { -20847, 10, -4 }, { 22784, 10, -4 }, { 36183, 10, -4 }, { 27372, 10, -4 }, { 9853, 10, -4 }, { -119, 10, -3 }, { 44757, 10, -4 }, { -13943, 10, -4 }, { 8143, 10, -4 }, { -15652, 10, -4 }, { -4608, 10, -4 }, { -25464, 10, -4 }, { 10081, 10, -4 }, { 625, 10, -4 }, { 3111, 10, -4 }, { -13198, 10, -4 }, { 745, 10, -4 }, { -3477, 10, -4 }, { -15662, 10, -4 }, { -27336, 10, -4 }, { -157, 10, -3 }, { 18252, 10, -4 }, { -38911, 10, -4 }, { 39913, 10, -4 }, { 30315, 10, -4 }, { -2, 10, -4 }, { -20802, 10, -4 }, { 55468, 10, -4 }, { 16666, 10, -4 }, { -25238, 10, -4 }, { -5927, 10, -4 }, { -39859, 10, -4 }, { -46155, 10, -4 } }, z { { -17443, 10, -4 }, { 13966, 10, -4 }, { -3427, 10, -4 }, { -1038, 10, -4 }, { 1337, 10, -4 }, { 1613, 10, -4 }, { 8329, 10, -4 }, { 597, 10, -3 }, { -254, 10, -4 }, { -4694, 10, -4 }, { -2152, 10, -4 }, { 20565, 10, -4 }, { -1591, 10, -4 }, { -10471, 10, -4 }, { -7368, 10, -4 }, { -11807, 10, -4 }, { -1705, 10, -4 }, { -809, 10, -4 }, { 602, 10, -4 }, { 694, 10, -4 }, { 5176, 10, -4 }, { 864, 10, -4 }, { 4535, 10, -4 }, { -4431, 10, -4 }, { -589, 10, -4 }, { -5072, 10, -4 }, { 9199, 10, -4 }, { 6577, 10, -4 }, { -12499, 10, -4 }, { 2196, 10, -4 }, { -2387, 10, -4 }, { 25103, 10, -4 }, { 26542, 10, -4 }, { 21338, 10, -4 }, { 1788, 10, -4 }, { -14445, 10, -4 }, { -4497, 10, -4 }, { -8379, 10, -4 }, { -1352, 10, -4 }, { 1208, 10, -4 }, { 9659, 10, -4 }, { -19827, 10, -4 }, { 1673, 10, -4 }, { -7966, 10, -4 }, { -1385, 10, -4 }, { -9066, 10, -4 }, { 4644, 10, -4 }, { 1158, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017F936100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1037329, 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 { 50747, 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 { "10366900 7 18201714020899467224", "10675989 125 17107889943605257557", "10906281 52 18339659853353168525", "1100329 8 18408324397863387937", "11646440 116 18409456860469443259", "12553582 1 18267045923600697701", "12633257 1 18336557096158915795", "12788726 201 18261111829628667912", "12838863 1 18266999757082135759", "13140716 1 18340495585163868513", "13402501 40 18412262813684695119", "138480 1 14519187487535761229", "140371 6 18411707551622994149", "14081887 123 18267579113925996944", "14117953 113 18272090491923646927", "14363568 33 17761239964628599560", "14725015 67 18335691763607386361", "14790565 3 17543635683133231772", "15927050 60 17621319465422399996", "17627616 140 17689996060888087220", "19591789 44 17834688462461829252", "19930381 70 17906454681902698467", "20600515 1 18187092728005282071", "20642791 13 18198619935123859397", "21033648 29 17775276188551502978", "21796203 349 18049477938593614160", "22113638 7 18270112538776484719", "23558518 356 17977392633357996620", "23559900 14 18266453385776005361", "3680242 22 18189337866577840147", "57091435 65 17833554878704941424", "6004065 56 18270382980610056869", "653340 110 18123746461494149144", "9709674 26 17479453443885801988" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 519, 10, 0 }, { 914, 10, -2 }, { 526, 10, -2 }, { 115, 10, -2 }, { 263, 10, -2 }, { 408, 10, -2 }, { 19, 10, -2 }, { -387, 10, -2 }, { 135, 10, -2 }, { -158, 10, -2 }, { 12, 10, -2 }, { 7, 10, -1 }, { -83, 10, -2 }, { 75, 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 { 1121145, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2819, 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, 33, 118, 20, 82, 63, 186, 201, 57, 194, 146, 153, 65, 94, 21, 195, 2, 161, 183, 95, 16, 206, 123, 147, 171, 9, 3, 134, 19, 83, 170, 13, 160, 142, 156, 187, 59, 97, 98, 25, 149, 128, 31, 36, 127, 49, 165, 61, 130, 162, 190, 135, 32, 71, 14, 207, 23, 181, 126, 129, 185, 75, 163, 169, 80, 90, 52, 110, 37, 96, 189, 168, 180, 204, 111, 119, 40, 167, 81, 106, 107, 8, 12, 152, 179, 193, 85, 104, 202, 39, 64, 93, 115, 103, 178, 114, 55, 51, 26, 116, 144, 73, 58, 86, 112, 60, 145, 28, 141, 4, 84, 184, 100, 117, 74, 150, 122, 68, 54, 109, 89, 79, 164, 120, 200, 72, 76, 139, 17, 138, 157, 166, 175, 113, 158, 47, 199, 67, 131, 148, 154, 46, 87, 136, 177, 108, 191, 159, 197, 133, 125, 99, 24, 66, 101, 11, 203, 102, 88, 205, 173, 137, 132, 151, 198, 43, 69, 155, 30, 10, 140, 124, 192, 70, 50, 34, 143, 174, 44, 196, 38, 56, 121, 105, 18, 92, 29, 176, 78, 62, 53, 172, 42, 15, 182, 188, 91, 48, 22, 41, 35, 45, 27, 6, 77, 7, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.53", "10 0.1", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 0.41", "18 -0.15", "19 0.72", "2 -0.57", "20 0.1", "21 -0.15", "22 0.16", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.54", "3 -0.6", "35 0.15", "36 0.15", "37 0.4", "38 0.15", "39 0.15", "4 -0.62", "40 0.4", "41 0.15", "42 0.45", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "48 0.37", "5 -0.6", "6 -0.62", "7 -0.8", "8 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 { 6, 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 { "10", "1 1 donor", "1 2 acceptor", "1 3 donor", "1 5 donor", "1 7 donor", "3 8 11 12 hydrophobe", "4 4 5 6 19 cation", "6 20 21 23 24 25 26 rings", "6 4 6 17 18 19 22 rings", "6 9 10 13 14 15 16 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 112 } } }