PC-Compounds ::= { { id { id cid 53921191 }, 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, 57, 58 }, element { s, s, o, o, 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, 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 }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 30, 30, 31 }, aid2 { 10, 12, 15, 20, 29, 58, 29, 7, 9, 10, 15, 16, 19, 8, 32, 33, 11, 34, 35, 12, 17, 13, 14, 36, 37, 22, 18, 38, 29, 39, 40, 21, 20, 25, 23, 41, 21, 26, 28, 42, 43, 27, 44, 24, 45, 24, 46, 47, 30, 48, 49, 50, 51, 31, 52, 53, 54, 55, 31, 56, 57 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 13, ltop 10, lbottom 38, right 18, rtop 21, rbottom 26, parity any, type planar }, planar { left 15, ltop 2, lbottom 6, right 21, rtop 18, rbottom 44, parity any, type planar } }, 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, 57, 58 }, conformers { { x { { -26497, 10, -4 }, { 19013, 10, -4 }, { -2361, 10, -4 }, { 4965, 10, -4 }, { -28758, 10, -4 }, { 38078, 10, -4 }, { -25595, 10, -4 }, { -24647, 10, -4 }, { -41451, 10, -4 }, { -19702, 10, -4 }, { -13997, 10, -4 }, { -42182, 10, -4 }, { -5505, 10, -4 }, { -13416, 10, -4 }, { 24428, 10, -4 }, { 44543, 10, -4 }, { -52835, 10, -4 }, { 1004, 10, -4 }, { 45659, 10, -4 }, { 35913, 10, -4 }, { 15237, 10, -4 }, { -54296, 10, -4 }, { -6494, 10, -3 }, { -65646, 10, -4 }, { 5804, 10, -3 }, { -5605, 10, -4 }, { 40471, 10, -4 }, { 45989, 10, -4 }, { -2649, 10, -4 }, { 62729, 10, -4 }, { 54012, 10, -4 }, { -33281, 10, -4 }, { -16302, 10, -4 }, { -22372, 10, -4 }, { -34323, 10, -4 }, { -16046, 10, -4 }, { -4188, 10, -4 }, { -894, 10, -4 }, { -11281, 10, -4 }, { -23031, 10, -4 }, { -52646, 10, -4 }, { 41034, 10, -4 }, { 55815, 10, -4 }, { 18335, 10, -4 }, { -54928, 10, -4 }, { -73911, 10, -4 }, { -7517, 10, -3 }, { 65122, 10, -4 }, { -3567, 10, -4 }, { -16422, 10, -4 }, { -1695, 10, -4 }, { 3375, 10, -3 }, { 51487, 10, -4 }, { 35878, 10, -4 }, { 50892, 10, -4 }, { 73259, 10, -4 }, { 57847, 10, -4 }, { 4609, 10, -4 } }, y { { 16046, 10, -4 }, { 2711, 10, -4 }, { -55234, 10, -4 }, { -35214, 10, -4 }, { 5514, 10, -4 }, { 15434, 10, -4 }, { 399, 10, -4 }, { -14886, 10, -4 }, { 499, 10, -3 }, { 11009, 10, -4 }, { -2063, 10, -3 }, { 10465, 10, -4 }, { 12799, 10, -4 }, { -35874, 10, -4 }, { 15776, 10, -4 }, { 472, 10, -3 }, { -334, 10, -4 }, { 24603, 10, -4 }, { 24462, 10, -4 }, { -3223, 10, -4 }, { 24534, 10, -4 }, { 10842, 10, -4 }, { 21, 10, -4 }, { 5522, 10, -4 }, { 1388, 10, -4 }, { 37949, 10, -4 }, { -14236, 10, -4 }, { 19258, 10, -4 }, { -41671, 10, -4 }, { -9695, 10, -4 }, { -17444, 10, -4 }, { 3855, 10, -4 }, { 4772, 10, -4 }, { -17804, 10, -4 }, { -19384, 10, -4 }, { -17774, 10, -4 }, { -16551, 10, -4 }, { 3799, 10, -4 }, { -38887, 10, -4 }, { -40144, 10, -4 }, { -4604, 10, -4 }, { 34405, 10, -4 }, { 26154, 10, -4 }, { 32653, 10, -4 }, { 15107, 10, -4 }, { -4025, 10, -4 }, { 5692, 10, -4 }, { 706, 10, -3 }, { 41413, 10, -4 }, { 37742, 10, -4 }, { 45456, 10, -4 }, { -2027, 10, -3 }, { 26193, 10, -4 }, { 18167, 10, -4 }, { 9488, 10, -4 }, { -1234, 10, -3 }, { -26017, 10, -4 }, { -59068, 10, -4 } }, z { { 16511, 10, -4 }, { 991, 10, -3 }, { -3393, 10, -4 }, { 4432, 10, -4 }, { -6139, 10, -4 }, { -3935, 10, -4 }, { -1931, 10, -3 }, { -19955, 10, -4 }, { -835, 10, -4 }, { 1655, 10, -4 }, { -10569, 10, -4 }, { 11913, 10, -4 }, { -1549, 10, -4 }, { -11514, 10, -4 }, { -1029, 10, -4 }, { 2525, 10, -4 }, { -7053, 10, -4 }, { -2144, 10, -4 }, { -12378, 10, -4 }, { 10408, 10, -4 }, { -5389, 10, -4 }, { 18957, 10, -4 }, { -64, 10, -4 }, { 12732, 10, -4 }, { 1888, 10, -4 }, { 249, 10, -4 }, { 17522, 10, -4 }, { -26619, 10, -4 }, { -2632, 10, -4 }, { 9025, 10, -4 }, { 16778, 10, -4 }, { -26343, 10, -4 }, { -23131, 10, -4 }, { -3028, 10, -3 }, { -17494, 10, -4 }, { -191, 10, -4 }, { -13249, 10, -4 }, { -5411, 10, -4 }, { -21829, 10, -4 }, { -8458, 10, -4 }, { -17024, 10, -4 }, { -12377, 10, -4 }, { -8631, 10, -4 }, { -11931, 10, -4 }, { 28917, 10, -4 }, { -4676, 10, -4 }, { 17971, 10, -4 }, { -4057, 10, -4 }, { 10433, 10, -4 }, { -1332, 10, -4 }, { -6717, 10, -4 }, { 23537, 10, -4 }, { -33059, 10, -4 }, { -30684, 10, -4 }, { -2722, 10, -3 }, { 8534, 10, -4 }, { 22242, 10, -4 }, { 2347, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0336C5A700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 924251, 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 { 45864, 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 { "1100329 8 18341607183019103617", "11445158 3 18040720298677065789", "12156800 1 17246440855066452687", "12236239 1 18342461460852879777", "12633257 1 18342450461129904892", "12788726 201 17840023271573650199", "13533116 47 18259707804809867664", "13726171 33 17983317090214705652", "13782708 43 16370442237324729289", "14279260 333 17533202087122620906", "14747281 78 16953631890054382975", "14840074 17 18409162182156719946", "14866123 147 18270676610271024711", "15001296 14 18335136540136723456", "15297060 5 18201711860906055234", "15439362 3 17401195678221064189", "15537594 2 18335143128453402164", "16112460 7 18202277048004408504", "19319366 153 17895191138679414530", "20028762 73 18343299236798915574", "20554085 129 16988565646364419113", "20764821 26 18411991268978952070", "22956985 138 17906462021422084790", "23522609 53 18119560741261519005", "23559900 14 16773524363988359576", "3004659 81 17603301540538942192", "3383291 50 17274820311758609959", "34797466 226 15647062602440383221", "3680242 22 18410008814942901286", "404807 14 14111106238210565477", "4073 2 17983292922523609648", "46194498 28 16153710938275735668", "463206 1 18335977683827911848", "54039377 194 18261111817097505322", "5912855 24 18046631371771951602", "9896288 288 17914056387290487296" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62396, 10, -2 }, { 148, 10, -1 }, { 467, 10, -2 }, { 191, 10, -2 }, { 58, 10, -2 }, { 642, 10, -2 }, { -4, 10, -1 }, { -245, 10, -2 }, { 452, 10, -2 }, { -109, 10, -2 }, { -125, 10, -2 }, { -38, 10, -2 }, { -12, 10, -2 }, { -388, 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 { 1312543, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3534, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 36, 27, 24, 39, 17, 34, 40, 35, 15, 9, 18, 26, 37, 42, 14, 33, 11, 20, 6, 5, 25, 43, 31, 28, 22, 13, 3, 4, 16, 29, 38, 2, 19, 7, 30, 41, 32, 23, 12, 21, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 0.33", "12 0.04", "13 -0.11", "14 0.06", "15 0.2", "16 0.1", "17 -0.15", "18 -0.14", "19 0.37", "2 -0.2", "20 0.1", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "27 -0.15", "29 0.66", "3 -0.65", "30 -0.15", "31 -0.15", "38 0.15", "4 -0.57", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.18", "52 0.15", "56 0.15", "57 0.15", "58 0.5", "6 -0.57", "7 0.51", "9 0.33" } }, { 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 { 84, 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 26 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "3 3 4 29 anion", "5 1 5 9 10 12 rings", "5 2 6 15 16 20 rings", "6 16 20 25 27 30 31 rings", "6 9 12 17 22 23 24 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }