PC-Compound ::= { id { id cid 2750 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21 }, aid2 { 19, 23, 12, 14, 22, 23, 22, 23, 46, 7, 8, 12, 13, 9, 24, 25, 10, 26, 27, 11, 28, 29, 11, 30, 31, 32, 33, 34, 35, 36, 37, 38, 15, 16, 20, 39, 21, 40, 18, 20, 21, 19, 41, 42, 22, 43, 44, 45 }, order { 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, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 1, top 18, bottom 22, below 43, 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 }, conformers { { x { { 42126, 10, -4 }, { -22421, 10, -4 }, { 58829, 10, -4 }, { 66066, 10, -4 }, { 64469, 10, -4 }, { -44239, 10, -4 }, { -52291, 10, -4 }, { -50088, 10, -4 }, { -67375, 10, -4 }, { -65176, 10, -4 }, { -72693, 10, -4 }, { -29594, 10, -4 }, { -44382, 10, -4 }, { -9197, 10, -4 }, { -1792, 10, -4 }, { -2722, 10, -4 }, { 18241, 10, -4 }, { 32847, 10, -4 }, { 41325, 10, -4 }, { 11874, 10, -4 }, { 10943, 10, -4 }, { 55636, 10, -4 }, { 59614, 10, -4 }, { -48833, 10, -4 }, { -50411, 10, -4 }, { -4806, 10, -3 }, { -4517, 10, -3 }, { -72472, 10, -4 }, { -69798, 10, -4 }, { -6741, 10, -3 }, { -68753, 10, -4 }, { -83371, 10, -4 }, { -71774, 10, -4 }, { -2548, 10, -3 }, { -29206, 10, -4 }, { -39621, 10, -4 }, { -54541, 10, -4 }, { -39061, 10, -4 }, { -6682, 10, -4 }, { -7829, 10, -4 }, { 35462, 10, -4 }, { 3512, 10, -3 }, { 37491, 10, -4 }, { 17447, 10, -4 }, { 15712, 10, -4 }, { 74462, 10, -4 } }, y { { 15318, 10, -4 }, { -5712, 10, -4 }, { -19466, 10, -4 }, { 26097, 10, -4 }, { 294, 10, -3 }, { 3999, 10, -4 }, { 16468, 10, -4 }, { -8622, 10, -4 }, { 14934, 10, -4 }, { -10115, 10, -4 }, { 239, 10, -3 }, { 5716, 10, -4 }, { 2503, 10, -4 }, { -6427, 10, -4 }, { -17632, 10, -4 }, { 4023, 10, -4 }, { -792, 10, -3 }, { -8716, 10, -4 }, { -2805, 10, -4 }, { -18374, 10, -4 }, { 3279, 10, -4 }, { -7626, 10, -4 }, { 15747, 10, -4 }, { 25312, 10, -4 }, { 18518, 10, -4 }, { -8269, 10, -4 }, { -17677, 10, -4 }, { 23739, 10, -4 }, { 14631, 10, -4 }, { -12239, 10, -4 }, { -18737, 10, -4 }, { 1243, 10, -4 }, { 3522, 10, -4 }, { 14759, 10, -4 }, { 6738, 10, -4 }, { 11115, 10, -4 }, { 1778, 10, -4 }, { -65, 10, -2 }, { -25815, 10, -4 }, { 12972, 10, -4 }, { -1929, 10, -3 }, { -4055, 10, -4 }, { -5441, 10, -4 }, { -27145, 10, -4 }, { 11447, 10, -4 }, { 1227, 10, -4 } }, z { { 1752, 10, -4 }, { 2774, 10, -4 }, { 2472, 10, -4 }, { 373, 10, -4 }, { 1497, 10, -4 }, { 3089, 10, -4 }, { -1225, 10, -4 }, { -3649, 10, -4 }, { 724, 10, -4 }, { -1698, 10, -4 }, { -6118, 10, -4 }, { -1359, 10, -4 }, { 18425, 10, -4 }, { 149, 10, -4 }, { 4116, 10, -4 }, { -6558, 10, -4 }, { -5267, 10, -4 }, { -8161, 10, -4 }, { 3076, 10, -4 }, { 1419, 10, -4 }, { -9256, 10, -4 }, { 2319, 10, -4 }, { 1106, 10, -4 }, { 4271, 10, -4 }, { -11851, 10, -4 }, { -14439, 10, -4 }, { 116, 10, -4 }, { -3361, 10, -4 }, { 11407, 10, -4 }, { 882, 10, -3 }, { -7446, 10, -4 }, { -3939, 10, -4 }, { -16992, 10, -4 }, { 3322, 10, -4 }, { -12285, 10, -4 }, { 23252, 10, -4 }, { 22422, 10, -4 }, { 21694, 10, -4 }, { 9337, 10, -4 }, { -9959, 10, -4 }, { -9626, 10, -4 }, { -1785, 10, -3 }, { 12999, 10, -4 }, { 4602, 10, -4 }, { -14601, 10, -4 }, { 1063, 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 "00000ABE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 564836, 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 { 30447, 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 { "10 15 17894630383396486040", "10411042 1 17906733597654647694", "10595046 47 18272369750845087543", "11089746 13 18408886222218690971", "11315181 36 18202565082318858505", "11524674 6 14418137322810132153", "11719270 70 17917709072102250374", "11796584 16 13912615952059300896", "11991303 11 16773789350706122989", "12166972 35 18408887342915569964", "12236239 1 18343300358101644231", "12403259 415 18040990705538768012", "125118 31 18411139108369555841", "12596602 18 18408604764221383475", "12925494 130 18122903402849381712", "13167372 99 18342740676528696824", "13533116 47 17458618957397595826", "13631057 29 18201152269986356567", "14123256 10 16200149889589567441", "14251732 16 18411418440489446959", "14251764 18 18409166636148692484", "14347424 109 18260822697210604064", "14849402 71 18340771562741287017", "14933364 13 18411700980311981525", "15183329 4 17132119051958276904", "15348495 7 17240776132452301584", "15475509 35 16443610300638577930", "15788980 27 12901553446806641071", "19489759 90 17676489432883086185", "20157964 124 18343585127497664350", "20281389 69 18334857203563239284", "21130935 74 18259987050508576555", "21150785 3 17489583468335864269", "21315763 28 18412824659736679783", "21315764 268 18334008376629687556", "21641784 216 15697731340963726760", "220451 1 12468646027240802779", "22224240 67 18113897169486963299", "22956985 138 13408727275896308728", "23035841 295 10447929464585525125", "23081809 10 16200158642627674903", "23402539 116 18408602548535236127", "23559900 14 18339917221469523377", "23622692 88 15864072078542763099", "249057 25 17560529400088617274", "255183 451 17771635542955609438", "28498 318 9223237338802536875", "2916195 48 18409729564579674489", "300161 21 18261391110257040847", "335352 9 18412267229982097326", "34797466 226 17560809843787724029", "397830 11 16516826920637921160", "4073 2 18187649153877474378", "4325135 7 18060418027960880141", "465052 167 11169911680605794440", "5104073 3 18115032883900220315", "559249 180 10665225961011227193", "5758199 1 18334016090390418203", "59682541 35 18334866060729984891", "59755656 520 18260542334209169975", "999808 66 11599715221537878709" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45459, 10, -2 }, { 2115, 10, -2 }, { 195, 10, -2 }, { 91, 10, -2 }, { 355, 10, -2 }, { 38, 10, -2 }, { -2, 10, -1 }, { 722, 10, -2 }, { -71, 10, -2 }, { -216, 10, -2 }, { -9, 10, -2 }, { 65, 10, -2 }, { 0, 10, 0 }, { -6, 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 { 94516, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2607, 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 { 2, 183, 51, 118, 79, 141, 176, 157, 198, 194, 195, 75, 178, 134, 112, 86, 9, 148, 192, 58, 93, 185, 19, 129, 3, 189, 50, 149, 171, 105, 66, 62, 81, 140, 106, 186, 131, 16, 142, 179, 173, 168, 82, 15, 26, 151, 204, 30, 102, 199, 13, 109, 40, 193, 49, 111, 132, 145, 158, 64, 153, 4, 196, 188, 181, 124, 147, 165, 61, 87, 133, 144, 1, 107, 92, 83, 69, 97, 122, 200, 32, 95, 203, 190, 80, 24, 70, 76, 154, 162, 38, 23, 57, 22, 77, 42, 170, 108, 136, 166, 113, 84, 146, 28, 56, 12, 187, 14, 99, 74, 169, 125, 41, 67, 39, 139, 52, 172, 34, 152, 18, 174, 25, 143, 54, 117, 114, 53, 44, 90, 161, 163, 55, 29, 46, 68, 78, 85, 59, 156, 36, 43, 104, 115, 126, 72, 201, 130, 137, 7, 123, 5, 10, 202, 89, 164, 98, 184, 197, 48, 160, 21, 63, 37, 100, 177, 175, 17, 6, 138, 120, 182, 96, 91, 191, 180, 103, 33, 159, 167, 8, 135, 65, 73, 128, 155, 27, 127, 35, 116, 94, 121, 31, 119, 47, 110, 88, 71, 20, 11, 150, 101, 60, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "21", "1 -0.37", "12 0.28", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.14", "19 0.29", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.57", "23 0.77", "3 -0.57", "39 0.15", "4 -0.57", "40 0.15", "44 0.15", "45 0.15", "46 0.37", "5 -0.49" } }, { 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 { 68, 10, -1 } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "5 1 5 19 22 23 rings", "6 14 15 16 17 20 21 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 23, 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 } }