PC-Compounds ::= { { id { id cid 3609942 }, 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 }, element { cl, 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29 }, aid2 { 30, 14, 29, 14, 5, 7, 15, 11, 22, 22, 8, 9, 10, 11, 14, 31, 12, 16, 13, 17, 32, 33, 13, 18, 19, 25, 26, 20, 34, 21, 35, 23, 36, 24, 37, 23, 38, 24, 39, 40, 41, 27, 42, 28, 43, 30, 44, 30, 45, 46, 47, 48 }, order { single, single, single, double, single, single, single, single, single, triple, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 11, bottom 14, below 31, 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, 47, 48 }, conformers { { x { { -59625, 10, -4 }, { 34996, 10, -4 }, { 30896, 10, -4 }, { -8399, 10, -4 }, { -7249, 10, -4 }, { -16989, 10, -4 }, { 5209, 10, -4 }, { 14687, 10, -4 }, { 686, 10, -3 }, { 8973, 10, -4 }, { 6303, 10, -4 }, { 1176, 10, -3 }, { 13106, 10, -4 }, { 27652, 10, -4 }, { -20494, 10, -4 }, { 4299, 10, -4 }, { 8834, 10, -4 }, { 14198, 10, -4 }, { 1721, 10, -3 }, { 6756, 10, -4 }, { 12965, 10, -4 }, { -12489, 10, -4 }, { 1168, 10, -3 }, { 17135, 10, -4 }, { -21621, 10, -4 }, { -31951, 10, -4 }, { -33633, 10, -4 }, { -43964, 10, -4 }, { 47699, 10, -4 }, { -44805, 10, -4 }, { 17198, 10, -4 }, { 5826, 10, -4 }, { 993, 10, -3 }, { 48, 10, -3 }, { 5639, 10, -4 }, { 17913, 10, -4 }, { 20356, 10, -4 }, { 4839, 10, -4 }, { 12969, 10, -4 }, { 13509, 10, -4 }, { 20301, 10, -4 }, { -1351, 10, -3 }, { -31675, 10, -4 }, { -34173, 10, -4 }, { -52581, 10, -4 }, { 54036, 10, -4 }, { 52523, 10, -4 }, { 46352, 10, -4 } }, y { { 18954, 10, -4 }, { -5801, 10, -4 }, { -18263, 10, -4 }, { -11228, 10, -4 }, { -25458, 10, -4 }, { -41954, 10, -4 }, { -5262, 10, -4 }, { -17349, 10, -4 }, { 625, 10, -3 }, { 1463, 10, -4 }, { -27099, 10, -4 }, { 17727, 10, -4 }, { 14788, 10, -4 }, { -1405, 10, -3 }, { -4094, 10, -4 }, { 6471, 10, -4 }, { -3837, 10, -4 }, { 29454, 10, -4 }, { 22856, 10, -4 }, { 18293, 10, -4 }, { 4307, 10, -4 }, { -34331, 10, -4 }, { 29665, 10, -4 }, { 17514, 10, -4 }, { 877, 10, -3 }, { -9545, 10, -4 }, { 15845, 10, -4 }, { -247, 10, -3 }, { -1842, 10, -4 }, { 10227, 10, -4 }, { -22487, 10, -4 }, { -2455, 10, -3 }, { -37394, 10, -4 }, { -2245, 10, -4 }, { -14035, 10, -4 }, { 38354, 10, -4 }, { 33114, 10, -4 }, { 18715, 10, -4 }, { 393, 10, -4 }, { 38761, 10, -4 }, { 23672, 10, -4 }, { 13541, 10, -4 }, { -19344, 10, -4 }, { 25693, 10, -4 }, { -6957, 10, -4 }, { -10615, 10, -4 }, { 4686, 10, -4 }, { 373, 10, -3 } }, z { { -1853, 10, -4 }, { -1086, 10, -4 }, { -201, 10, -2 }, { 127, 10, -4 }, { -4513, 10, -4 }, { 1171, 10, -3 }, { 322, 10, -4 }, { -2317, 10, -4 }, { -9645, 10, -4 }, { 13515, 10, -4 }, { -10467, 10, -4 }, { -2966, 10, -4 }, { 11156, 10, -4 }, { -9081, 10, -4 }, { -347, 10, -4 }, { -23275, 10, -4 }, { 2633, 10, -3 }, { -9936, 10, -4 }, { 21649, 10, -4 }, { -30277, 10, -4 }, { 36885, 10, -4 }, { 4214, 10, -4 }, { -23679, 10, -4 }, { 34563, 10, -4 }, { 5358, 10, -4 }, { -6539, 10, -4 }, { 4895, 10, -4 }, { -7003, 10, -4 }, { -6353, 10, -4 }, { -1286, 10, -4 }, { 7077, 10, -4 }, { -21105, 10, -4 }, { -9579, 10, -4 }, { -28466, 10, -4 }, { 28181, 10, -4 }, { -4967, 10, -4 }, { 2004, 10, -3 }, { -40966, 10, -4 }, { 47023, 10, -4 }, { -29339, 10, -4 }, { 42942, 10, -4 }, { 10656, 10, -4 }, { -11235, 10, -4 }, { 9467, 10, -4 }, { -11879, 10, -4 }, { -7962, 10, -4 }, { 971, 10, -4 }, { -15673, 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 "0037155600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1057464, 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 { 40768, 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 { "10863032 1 18195536006870858636", "11578080 2 17770231761903855184", "11640471 11 17607519426067326413", "12107698 1 17678189380596250955", "13134695 92 16988272071615483272", "133893 2 16156780920378918844", "13583140 156 17199665513465929400", "13965767 371 18117811426808710641", "14713325 29 17395606203269674276", "14787075 74 17988924427521862148", "1601671 61 18187364268696256517", "16945 1 18336001795500096078", "17492 54 17897191072741262222", "17980427 26 17486172748242256090", "18681886 176 18260833709116574877", "20600515 1 18340500988839284670", "20691752 17 18118656908021092379", "21033648 29 18339346514362287817", "21330990 113 18339074887787388228", "21756936 100 16837932789060621960", "21860390 5 17202743961034095017", "22149856 69 18342179999815631491", "229495 10 15451204032284165502", "23419403 2 17840834453403650040", "23558518 356 17680439036915228527", "23559900 14 18131339822245478921", "3380486 77 18046932397572013638", "3493558 16 18342462586160886536", "350125 39 18119268378420555879", "497634 4 17482288015676572902", "5845 1 14065782569079039496", "9981440 41 17034462868911235980" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59257, 10, -2 }, { 681, 10, -2 }, { 376, 10, -2 }, { 305, 10, -2 }, { 938, 10, -2 }, { 24, 10, -1 }, { 189, 10, -2 }, { -197, 10, -2 }, { -99, 10, -2 }, { 26, 10, -2 }, { -52, 10, -2 }, { -296, 10, -2 }, { -195, 10, -2 }, { 76, 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 { 1313067, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3154, 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 "2010.05.05" }, value ivec { 1, 5, 4, 6, 2, 3, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 -0.14", "11 0.36", "14 0.66", "15 0.1", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 0.68", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.57", "30 0.18", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.41", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.54", "6 -0.56", "7 0.66", "8 0.06", "9 -0.14" } }, { 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 { 38, 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 { "8", "1 3 acceptor", "1 6 acceptor", "3 5 6 22 cation", "5 4 5 7 8 11 rings", "5 7 9 10 12 13 rings", "6 10 13 17 19 21 24 rings", "6 15 25 26 27 28 30 rings", "6 9 12 16 18 20 23 rings" } } }, count { heavy-atom 30, 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 } } }