PC-Compounds ::= { { id { id cid 4205 }, 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 { n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 4, 6, 9, 5, 7, 13, 9, 20, 5, 8, 21, 22, 23, 7, 24, 25, 26, 27, 10, 14, 12, 11, 15, 12, 28, 29, 16, 30, 31, 32, 17, 33, 18, 34, 19, 35, 18, 36, 37, 20, 38, 39 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 8, below 21, 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 }, conformers { { x { { -4551, 10, -4 }, { -33039, 10, -4 }, { 14696, 10, -4 }, { -11147, 10, -4 }, { -25096, 10, -4 }, { -12379, 10, -4 }, { -26119, 10, -4 }, { -405, 10, -3 }, { 9342, 10, -4 }, { 594, 10, -3 }, { 11563, 10, -4 }, { 17599, 10, -4 }, { -46331, 10, -4 }, { -8255, 10, -4 }, { 11285, 10, -4 }, { 31473, 10, -4 }, { -2857, 10, -4 }, { 6896, 10, -4 }, { 36893, 10, -4 }, { 28138, 10, -4 }, { -12538, 10, -4 }, { -23948, 10, -4 }, { -30537, 10, -4 }, { -7424, 10, -4 }, { -13426, 10, -4 }, { -31988, 10, -4 }, { -24971, 10, -4 }, { 19128, 10, -4 }, { 3694, 10, -4 }, { -52376, 10, -4 }, { -51679, 10, -4 }, { -45889, 10, -4 }, { -15963, 10, -4 }, { 19051, 10, -4 }, { 3809, 10, -3 }, { -6314, 10, -4 }, { 11142, 10, -4 }, { 47604, 10, -4 }, { 31783, 10, -4 } }, y { { -1186, 10, -3 }, { -10722, 10, -4 }, { -2348, 10, -3 }, { 547, 10, -4 }, { 1385, 10, -4 }, { -24122, 10, -4 }, { -22585, 10, -4 }, { 1397, 10, -3 }, { -13489, 10, -4 }, { 1661, 10, -3 }, { 5693, 10, -4 }, { -5127, 10, -4 }, { -9537, 10, -4 }, { 24596, 10, -4 }, { 29577, 10, -4 }, { -6898, 10, -4 }, { 37401, 10, -4 }, { 39903, 10, -4 }, { -16942, 10, -4 }, { -2492, 10, -3 }, { -696, 10, -4 }, { 299, 10, -3 }, { 10063, 10, -4 }, { -32732, 10, -4 }, { -26263, 10, -4 }, { -31591, 10, -4 }, { -21968, 10, -4 }, { 9679, 10, -4 }, { 159, 10, -3 }, { -18388, 10, -4 }, { -934, 10, -4 }, { -837, 10, -3 }, { 22921, 10, -4 }, { 31683, 10, -4 }, { -467, 10, -4 }, { 45388, 10, -4 }, { 49847, 10, -4 }, { -18488, 10, -4 }, { -32986, 10, -4 } }, z { { -216, 10, -4 }, { -796, 10, -4 }, { -8576, 10, -4 }, { -4904, 10, -4 }, { 1804, 10, -4 }, { -216, 10, -3 }, { 4357, 10, -4 }, { -3056, 10, -4 }, { -1031, 10, -4 }, { 6502, 10, -4 }, { 15176, 10, -4 }, { 6637, 10, -4 }, { 5193, 10, -4 }, { -11348, 10, -4 }, { 7655, 10, -4 }, { 6102, 10, -4 }, { -10146, 10, -4 }, { -596, 10, -4 }, { -1765, 10, -4 }, { -8832, 10, -4 }, { -15752, 10, -4 }, { 12623, 10, -4 }, { -2139, 10, -4 }, { 2511, 10, -4 }, { -12876, 10, -4 }, { 2184, 10, -4 }, { 15264, 10, -4 }, { 22054, 10, -4 }, { 21635, 10, -4 }, { 2915, 10, -4 }, { 1017, 10, -4 }, { 16082, 10, -4 }, { -18849, 10, -4 }, { 14973, 10, -4 }, { 11843, 10, -4 }, { -16641, 10, -4 }, { 399, 10, -4 }, { -2299, 10, -4 }, { -15108, 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 "0000106D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 763349, 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 { 35563, 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 { "10382601 240 17899403478904398913", "10764073 3 15762776035297120433", "10967382 1 18339358685898177434", "11578080 2 16662857397881590534", "11680986 33 18192996139363925939", "12035758 1 18337095766873527913", "12054548 360 18411139143134852702", "12173636 292 17400641520022837260", "12422481 6 18123161732094074832", "12553582 1 18410567401130415542", "12716301 132 17905018397087555970", "12788726 201 18188497843963358370", "13140716 1 18196082240447489264", "138480 1 14591240683331492469", "14022347 108 18334864878680795259", "14648413 74 18192713577470287187", "14790565 3 17905332075840769588", "14817 1 11284341239657511976", "15420108 30 17839444924003723336", "1601671 61 18267024036605528528", 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"2012.11.26" }, value fval { 2085, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 3, 1, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.84", "10 -0.14", "11 0.29", "12 -0.14", "13 0.27", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 0.16", "3 -0.62", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.51", "5 0.27", "6 0.37", "7 0.27", "8 -0.14", "9 0.41" } }, { 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 { 1, 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 { "7", "1 1 cation", "1 2 cation", "1 3 acceptor", "6 1 2 4 5 6 7 rings", "6 3 9 12 16 19 20 rings", "6 8 10 14 15 17 18 rings", "7 1 4 8 9 10 11 12 rings" } } }, count { heavy-atom 20, 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 1 } } }