PC-Compounds ::= { { id { id cid 31419931 }, 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, 49, 50, 51, 52, 53, 54, 55, 56 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 18, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 18, 28, 19, 29, 8, 9, 13, 6, 17, 22, 7, 17, 7, 10, 14, 30, 11, 31, 32, 12, 15, 12, 33, 34, 16, 17, 35, 36, 20, 21, 18, 37, 19, 38, 19, 23, 39, 24, 40, 26, 41, 42, 25, 43, 25, 44, 45, 27, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 10, bottom 14, below 30, parity clockwise, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 48588, 10, -4 }, { 51532, 10, -4 }, { -11111, 10, -4 }, { -40497, 10, -4 }, { -29612, 10, -4 }, { -49822, 10, -4 }, { -43105, 10, -4 }, { 428, 10, -4 }, { -8545, 10, -4 }, { 14037, 10, -4 }, { 3699, 10, -4 }, { 15586, 10, -4 }, { -15496, 10, -4 }, { -458, 10, -4 }, { 25281, 10, -4 }, { 28252, 10, -4 }, { -28224, 10, -4 }, { 37845, 10, -4 }, { 3933, 10, -3 }, { 5456, 10, -4 }, { -7181, 10, -4 }, { -44098, 10, -4 }, { 4649, 10, -4 }, { -7988, 10, -4 }, { -2072, 10, -4 }, { -4701, 10, -3 }, { -50387, 10, -4 }, { 55907, 10, -4 }, { 55016, 10, -4 }, { -539, 10, -4 }, { -7085, 10, -4 }, { -17279, 10, -4 }, { 6328, 10, -4 }, { 1283, 10, -4 }, { -17248, 10, -4 }, { -7835, 10, -4 }, { 24216, 10, -4 }, { 29455, 10, -4 }, { 10728, 10, -4 }, { -11871, 10, -4 }, { -5295, 10, -3 }, { -36079, 10, -4 }, { 9246, 10, -4 }, { -13235, 10, -4 }, { -2706, 10, -4 }, { -55359, 10, -4 }, { -38331, 10, -4 }, { -42068, 10, -4 }, { -59246, 10, -4 }, { -52438, 10, -4 }, { 64165, 10, -4 }, { 49503, 10, -4 }, { 60048, 10, -4 }, { 65034, 10, -4 }, { 47999, 10, -4 }, { 55142, 10, -4 } }, y { { 2131, 10, -4 }, { -18172, 10, -4 }, { -2555, 10, -4 }, { -13886, 10, -4 }, { -31385, 10, -4 }, { -22145, 10, -4 }, { -32829, 10, -4 }, { 5141, 10, -4 }, { -7832, 10, -4 }, { -1283, 10, -4 }, { -16971, 10, -4 }, { -11503, 10, -4 }, { -12997, 10, -4 }, { 19759, 10, -4 }, { 3181, 10, -4 }, { -1712, 10, -3 }, { -19595, 10, -4 }, { -2417, 10, -4 }, { -12556, 10, -4 }, { 23763, 10, -4 }, { 29073, 10, -4 }, { -1068, 10, -4 }, { 37082, 10, -4 }, { 4239, 10, -3 }, { 46395, 10, -4 }, { 916, 10, -3 }, { 22782, 10, -4 }, { 12984, 10, -4 }, { -29529, 10, -4 }, { 5429, 10, -4 }, { 609, 10, -4 }, { -12991, 10, -4 }, { -18365, 10, -4 }, { -26851, 10, -4 }, { -8788, 10, -4 }, { -20727, 10, -4 }, { 11092, 10, -4 }, { -2513, 10, -3 }, { 16757, 10, -4 }, { 26084, 10, -4 }, { -2591, 10, -4 }, { 2456, 10, -4 }, { 40201, 10, -4 }, { 49639, 10, -4 }, { 56765, 10, -4 }, { 5734, 10, -4 }, { 10145, 10, -4 }, { 26657, 10, -4 }, { 22212, 10, -4 }, { 29945, 10, -4 }, { 15432, 10, -4 }, { 21801, 10, -4 }, { 10177, 10, -4 }, { -3279, 10, -3 }, { -37739, 10, -4 }, { -26935, 10, -4 } }, z { { 14009, 10, -4 }, { -4717, 10, -4 }, { -631, 10, -4 }, { 5179, 10, -4 }, { -1571, 10, -4 }, { 231, 10, -4 }, { -3886, 10, -4 }, { 4645, 10, -4 }, { -14082, 10, -4 }, { 2119, 10, -4 }, { -14866, 10, -4 }, { -7418, 10, -4 }, { 864, 10, -3 }, { 184, 10, -4 }, { 9268, 10, -4 }, { -9572, 10, -4 }, { 4041, 10, -4 }, { 6978, 10, -4 }, { -2442, 10, -4 }, { -11797, 10, -4 }, { 8098, 10, -4 }, { 10659, 10, -4 }, { -15865, 10, -4 }, { 4032, 10, -4 }, { -795, 10, -3 }, { -33, 10, -3 }, { 5515, 10, -4 }, { 8347, 10, -4 }, { 3181, 10, -4 }, { 15607, 10, -4 }, { -20933, 10, -4 }, { -18236, 10, -4 }, { -25424, 10, -4 }, { -10765, 10, -4 }, { 18618, 10, -4 }, { 10019, 10, -4 }, { 1666, 10, -3 }, { -16833, 10, -4 }, { -18203, 10, -4 }, { 17434, 10, -4 }, { 16948, 10, -4 }, { 17204, 10, -4 }, { -25197, 10, -4 }, { 10187, 10, -4 }, { -11118, 10, -4 }, { -6561, 10, -4 }, { -6959, 10, -4 }, { 11482, 10, -4 }, { 1192, 10, -3 }, { -2502, 10, -4 }, { 15084, 10, -4 }, { 731, 10, -3 }, { -1389, 10, -4 }, { 258, 10, -4 }, { 1395, 10, -4 }, { 13814, 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 "01DF6E1B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 864997, 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 { 45698, 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 { "10006869 2 17975123246101237233", "1100329 8 18336554845870690417", "11578080 2 12677256347378940619", "12422481 6 18343300340721301960", "12633257 1 18339656628549588873", "12788726 201 18116434734965285274", "13004483 165 18409724041484223778", "13140716 1 18412823577457499876", "13540713 4 18057875867600761898", "14466204 15 18407754846503034675", "14790565 3 17907863151992863064", "14955137 171 18052258689694809040", "15664445 248 18195544807644230260", "15775530 1 17697333823344903670", "1601671 61 18341336685952850004", "17492 89 18194124255690612795", "17980427 23 18130793408084627341", "1813 80 18261109720562380734", "18393751 57 17908682263018346760", "20600515 1 18341061739426500413", "20739085 24 18270967959050020566", "21033648 29 17703779353938632379", "23559900 14 18341896243145890602", "23845131 108 17545319679258224049", "3493558 16 18131077029928542521", "4409770 3 18045213848128559205", "5104073 3 18202563977705909122", "59554788 191 18340768256058651807", "6442390 28 17762343508999148941", "67856867 119 17980479289410433395", "7226269 152 18189341173575978971", "7399639 24 18270949233667453552", "81228 2 18191889841170545841", "9777508 108 18051131385048927992" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56016, 10, -2 }, { 1085, 10, -2 }, { 521, 10, -2 }, { 125, 10, -2 }, { 366, 10, -2 }, { 462, 10, -2 }, { -24, 10, -2 }, { -731, 10, -2 }, { 343, 10, -2 }, { -31, 10, -1 }, { -122, 10, -2 }, { 39, 10, -2 }, { 34, 10, -2 }, { 22, 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 { 1195709, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3118, 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, 18, 3, 8, 40, 20, 27, 24, 26, 38, 5, 25, 28, 22, 39, 9, 12, 35, 19, 29, 31, 15, 13, 34, 11, 37, 17, 7, 14, 30, 23, 16, 10, 36, 32, 33, 6, 4, 21, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 -0.14", "11 0.14", "12 -0.14", "13 0.45", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.01", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.26", "23 -0.15", "24 -0.15", "25 -0.15", "28 0.28", "29 0.28", "3 -0.81", "37 0.15", "38 0.15", "39 0.15", "4 0.31", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.34", "6 -0.42", "8 0.56", "9 0.27" } }, { 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 { 78, 10, -1 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 27 hydrophobe", "1 3 cation", "3 4 5 17 cation", "5 4 5 6 7 17 rings", "6 10 12 15 16 18 19 rings", "6 14 20 21 23 24 25 rings", "6 3 8 9 10 11 12 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }