PC-Compounds ::= { { id { id cid 663844 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26 }, aid2 { 5, 10, 15, 9, 12, 31, 17, 24, 25, 14, 25, 26, 8, 9, 15, 10, 14, 18, 11, 13, 20, 16, 27, 28, 15, 21, 19, 17, 29, 30, 32, 33, 19, 34, 35, 22, 36, 23, 37, 23, 38, 39, 26, 40, 41, 42 }, order { single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 4493, 10, -3 }, { -42, 10, -4 }, { -12657, 10, -4 }, { -5248, 10, -3 }, { 3987, 10, -3 }, { -74103, 10, -4 }, { 11088, 10, -4 }, { 23207, 10, -4 }, { 768, 10, -4 }, { 34616, 10, -4 }, { 35824, 10, -4 }, { -2353, 10, -3 }, { 23639, 10, -4 }, { 26477, 10, -4 }, { 1057, 10, -3 }, { -36735, 10, -4 }, { -39785, 10, -4 }, { 3268, 10, -4 }, { 16148, 10, -4 }, { 47873, 10, -4 }, { 23725, 10, -4 }, { 47842, 10, -4 }, { 35865, 10, -4 }, { -54136, 10, -4 }, { -64591, 10, -4 }, { -67652, 10, -4 }, { -22238, 10, -4 }, { -24243, 10, -4 }, { -36486, 10, -4 }, { -44838, 10, -4 }, { -14208, 10, -4 }, { -32113, 10, -4 }, { -40437, 10, -4 }, { -4933, 10, -4 }, { 1765, 10, -3 }, { 57278, 10, -4 }, { 14563, 10, -4 }, { 572, 10, -2 }, { 36017, 10, -4 }, { -45977, 10, -4 }, { -65985, 10, -4 }, { -73065, 10, -4 } }, y { { 13267, 10, -4 }, { -15145, 10, -4 }, { 1073, 10, -3 }, { -3943, 10, -4 }, { 26445, 10, -4 }, { -8081, 10, -4 }, { 5489, 10, -4 }, { 11755, 10, -4 }, { 14915, 10, -4 }, { 4618, 10, -4 }, { -9723, 10, -4 }, { 1992, 10, -3 }, { -16844, 10, -4 }, { 25485, 10, -4 }, { -9276, 10, -4 }, { 12498, 10, -4 }, { 3034, 10, -4 }, { 29096, 10, -4 }, { 34994, 10, -4 }, { -1661, 10, -3 }, { -30774, 10, -4 }, { -30558, 10, -4 }, { -37583, 10, -4 }, { -15871, 10, -4 }, { 429, 10, -4 }, { -18267, 10, -4 }, { 26621, 10, -4 }, { 26027, 10, -4 }, { 6796, 10, -4 }, { 19822, 10, -4 }, { 841, 10, -4 }, { -4697, 10, -4 }, { 854, 10, -3 }, { 36232, 10, -4 }, { 45685, 10, -4 }, { -11339, 10, -4 }, { -36451, 10, -4 }, { -36013, 10, -4 }, { -48439, 10, -4 }, { -21475, 10, -4 }, { 976, 10, -3 }, { -26805, 10, -4 } }, z { { 2964, 10, -4 }, { -3588, 10, -4 }, { -3934, 10, -4 }, { 317, 10, -3 }, { 2937, 10, -4 }, { 4304, 10, -4 }, { -1351, 10, -4 }, { 345, 10, -4 }, { -216, 10, -3 }, { 1378, 10, -4 }, { 9, 10, -2 }, { -4828, 10, -4 }, { -843, 10, -4 }, { 1322, 10, -4 }, { -2055, 10, -4 }, { -6647, 10, -4 }, { 4984, 10, -4 }, { -1253, 10, -4 }, { 518, 10, -4 }, { 2021, 10, -4 }, { -1433, 10, -4 }, { 1414, 10, -4 }, { -3, 10, -2 }, { -3068, 10, -4 }, { 7452, 10, -4 }, { -2251, 10, -4 }, { -13412, 10, -4 }, { 4255, 10, -4 }, { -16026, 10, -4 }, { -7678, 10, -4 }, { -5522, 10, -4 }, { 6153, 10, -4 }, { 14442, 10, -4 }, { -1921, 10, -4 }, { 1153, 10, -4 }, { 3355, 10, -4 }, { -2756, 10, -4 }, { 2279, 10, -4 }, { -752, 10, -4 }, { -7417, 10, -4 }, { 1274, 10, -3 }, { -6059, 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 "000A212400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 803658, 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 { 5102, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 18266741273524036570", "10622 236 17843944066141616687", "114674 6 18187365432579912675", "11963148 33 18262794197920019587", "12107183 9 18126296238356109161", "12293681 25 17896058640067895227", "12403259 226 18263640675976011084", "12596602 18 17418099866480647425", "12623949 98 18340776969924959687", "13009979 54 17773882995443959696", "13140716 1 18053375784776698936", "13383665 225 17822022986374598725", "13533116 47 18341333366206647281", "1361 2 18410293644268114355", "13782708 43 17749666294897601235", "13785724 45 18056210072107078383", "13911852 28 18338233752559553399", "13955234 65 18270675484456590072", "13989917 61 18264775531475605131", "14565420 104 17915168242654356680", "14790565 3 17615978046086651316", "15250474 111 18058720446817875343", "15320467 1 17545884188791377227", "15361156 5 17968957292293868877", "15927050 60 18125721442534439734", "17492 89 18339077073350605489", "19319366 153 18055631978125877573", "20028762 73 18272088275426090471", "21033650 10 16226324782271298293", "21049683 271 18335709321692623244", "21197605 99 18194686088672747875", "21267235 1 18340491075933354990", "221490 88 18337668594913963756", "22393880 68 17823126840260814629", "2260408 40 17059500604058992334", "23522609 53 18049196369333883381", "23559900 14 18265040350072892641", "24893989 43 17772475844036564815", "3421961 26 18411418392928354113", "3882209 13 17035811489132971883", "4073 2 18188778387316800499", "46194498 28 17603586369594785797", "465052 167 18271246023833085390", "5104073 3 18201153248389425121", "5309563 4 18338798901177352204", "59755656 215 18337114569654468820", "7970288 3 18049720720115392162" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50341, 10, -2 }, { 1507, 10, -2 }, { 439, 10, -2 }, { 7, 10, -1 }, { 3204, 10, -2 }, { 14, 10, -2 }, { 0, 10, 0 }, { 1055, 10, -2 }, { 211, 10, -2 }, { -576, 10, -2 }, { -12, 10, -2 }, { 32, 10, -2 }, { -2, 10, -2 }, { 27, 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 { 1135197, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2679, 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, 29, 11, 25, 20, 9, 17, 27, 23, 22, 3, 12, 21, 1, 13, 5, 30, 16, 18, 28, 14, 19, 15, 10, 31, 35, 7, 8, 24, 36, 26, 6, 34, 33, 4, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.02", "10 0.09", "11 0.05", "12 0.37", "13 0.09", "14 0.29", "15 0.4", "17 0.26", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.3", "25 0.04", "26 0.08", "3 -0.87", "31 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.05", "40 0.15", "41 0.15", "42 0.15", "5 -0.41", "6 -0.57", "7 0.09", "9 0.1" } }, { 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 { 5, 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 2 acceptor", "1 3 cation", "1 3 donor", "1 5 acceptor", "3 4 6 25 cation", "5 1 5 8 10 14 rings", "5 4 6 24 25 26 rings", "6 11 13 20 21 22 23 rings", "6 7 8 10 11 13 15 rings", "6 7 8 9 14 18 19 rings" } } }, count { heavy-atom 26, 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 3 } } }