PC-Compounds ::= { { id { id cid 53384692 }, 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 }, element { s, f, o, o, o, 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, 1, 1, 2, 3, 3, 6, 6, 7, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27 }, aid2 { 4, 5, 6, 11, 28, 8, 15, 7, 13, 10, 12, 10, 12, 15, 14, 17, 18, 16, 14, 29, 30, 22, 23, 24, 20, 31, 21, 32, 20, 21, 25, 33, 34, 35, 36, 37, 26, 38, 27, 39, 40, 41, 42, 28, 43, 28, 44 }, order { double, double, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, 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, 43, 44 }, conformers { { x { { 11739, 10, -4 }, { 24407, 10, -4 }, { -47774, 10, -4 }, { 13224, 10, -4 }, { 15703, 10, -4 }, { -3825, 10, -4 }, { -8199, 10, -4 }, { -36949, 10, -4 }, { -29775, 10, -4 }, { -20906, 10, -4 }, { 23463, 10, -4 }, { -26311, 10, -4 }, { -13273, 10, -4 }, { -24615, 10, -4 }, { -43375, 10, -4 }, { -13224, 10, -4 }, { 29582, 10, -4 }, { 26431, 10, -4 }, { 41636, 10, -4 }, { 38666, 10, -4 }, { 35516, 10, -4 }, { -53643, 10, -4 }, { -5734, 10, -4 }, { -8002, 10, -4 }, { 51351, 10, -4 }, { 6978, 10, -4 }, { 4709, 10, -4 }, { 12199, 10, -4 }, { -11319, 10, -4 }, { -34074, 10, -4 }, { 27338, 10, -4 }, { 21703, 10, -4 }, { 4336, 10, -3 }, { 37733, 10, -4 }, { -55926, 10, -4 }, { -62941, 10, -4 }, { -50329, 10, -4 }, { -9642, 10, -4 }, { -13669, 10, -4 }, { 51107, 10, -4 }, { 48966, 10, -4 }, { 61497, 10, -4 }, { 12814, 10, -4 }, { 8788, 10, -4 } }, y { { 29389, 10, -4 }, { -35653, 10, -4 }, { -12508, 10, -4 }, { 34799, 10, -4 }, { 38249, 10, -4 }, { 23788, 10, -4 }, { 11567, 10, -4 }, { -21182, 10, -4 }, { 342, 10, -4 }, { 11607, 10, -4 }, { 15788, 10, -4 }, { -13278, 10, -4 }, { 3148, 10, -3 }, { 23755, 10, -4 }, { 279, 10, -4 }, { -19051, 10, -4 }, { 12054, 10, -4 }, { 8941, 10, -4 }, { -5375, 10, -4 }, { 1473, 10, -4 }, { -1641, 10, -4 }, { 10768, 10, -4 }, { -1688, 10, -3 }, { -26829, 10, -4 }, { -16689, 10, -4 }, { -22488, 10, -4 }, { -32438, 10, -4 }, { -30267, 10, -4 }, { 41565, 10, -4 }, { 26687, 10, -4 }, { 17204, 10, -4 }, { 11606, 10, -4 }, { -1352, 10, -4 }, { -6911, 10, -4 }, { 1457, 10, -3 }, { 6929, 10, -4 }, { 19128, 10, -4 }, { -10918, 10, -4 }, { -286, 10, -2 }, { -21929, 10, -4 }, { -24079, 10, -4 }, { -12963, 10, -4 }, { -20806, 10, -4 }, { -38481, 10, -4 } }, z { { 2, 10, -1 }, { -4363, 10, -4 }, { 3085, 10, -4 }, { 15707, 10, -4 }, { -9133, 10, -4 }, { -781, 10, -4 }, { 2706, 10, -4 }, { 2241, 10, -4 }, { 248, 10, -4 }, { -141, 10, -3 }, { 1778, 10, -4 }, { 549, 10, -4 }, { -6914, 10, -4 }, { -748, 10, -3 }, { 1884, 10, -4 }, { -719, 10, -4 }, { -10189, 10, -4 }, { 13562, 10, -4 }, { 1414, 10, -4 }, { -1037, 10, -3 }, { 1338, 10, -3 }, { 2564, 10, -4 }, { -12283, 10, -4 }, { 9616, 10, -4 }, { 1219, 10, -4 }, { -13515, 10, -4 }, { 8385, 10, -4 }, { -318, 10, -3 }, { -10297, 10, -4 }, { -11797, 10, -4 }, { -19485, 10, -4 }, { 22971, 10, -4 }, { -19756, 10, -4 }, { 22622, 10, -4 }, { -7439, 10, -4 }, { 689, 10, -3 }, { 88, 10, -2 }, { -20495, 10, -4 }, { 18727, 10, -4 }, { -8397, 10, -4 }, { 8945, 10, -4 }, { 2937, 10, -4 }, { -22518, 10, -4 }, { 16434, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E95F400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 594522, 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 { 40617, 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 { "11513181 2 17984710184067976918", "11578080 2 16807842132425943599", "12156800 1 16540819295263955156", "12553582 1 18193546994557527356", "12633257 1 18409169904692482369", "12788726 201 18340222821008412724", "13122387 1 16465859737752599316", "13140716 1 18340203124019452345", "13402501 40 18412545396894908410", "14114211 80 18126312906406577686", "14178342 30 18199192780312685240", "14251757 5 18263940963536745110", "14725015 67 18335972121280884907", "17093844 170 18412544306221057248", "19319366 153 17604143861171800634", "19591789 44 18337672039709577167", "19930381 70 17977099385728546186", "20764821 26 18048602512335863539", "20905425 154 18053383202131913062", "22113638 7 18340200886230675998", "23559900 14 18410855498925851076", "3052486 1 18190465948660722518", "3298306 158 18337941286909511533", "338550 245 18262244304640005420", "350125 39 18265900163701839838", "3524813 1 18202275884168237834", "3680242 22 18335709277962007563", "463206 1 18411697668976800131", "508706 21 18191866725719875519", "59755656 215 18267020548759690542", "6138700 20 18411140208113019422" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54025, 10, -2 }, { 855, 10, -2 }, { 492, 10, -2 }, { 116, 10, -2 }, { 24, 10, -1 }, { 83, 10, -2 }, { -5, 10, -2 }, { -123, 10, -2 }, { -77, 10, -2 }, { -105, 10, -2 }, { 12, 10, -2 }, { -73, 10, -2 }, { 9, 10, -2 }, { 55, 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 { 1180159, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2985, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 37, 39, 30, 20, 28, 4, 13, 32, 44, 18, 24, 6, 26, 41, 27, 22, 23, 34, 14, 31, 12, 5, 3, 40, 17, 8, 36, 21, 16, 2, 43, 9, 33, 38, 42, 35, 15, 25, 29, 19, 11, 7, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 1.29", "10 0.29", "11 -0.01", "12 0.23", "13 -0.3", "14 -0.15", "15 -0.04", "16 0.05", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.18", "23 -0.15", "24 -0.15", "25 0.14", "26 -0.15", "27 -0.15", "28 0.19", "29 0.15", "3 -0.02", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.65", "43 0.15", "44 0.15", "5 -0.65", "6 0.58", "7 -0.71", "8 -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 { 4, 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "5 3 8 9 12 15 rings", "5 6 7 10 13 14 rings", "6 11 17 18 19 20 21 rings", "6 16 23 24 26 27 28 rings" } } }, count { heavy-atom 28, 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 } } }