PC-Compounds ::= { { id { id cid 2217709 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 9, 20, 23, 16, 17, 7, 9, 16, 16, 17, 30, 11, 12, 13, 14, 15, 10, 17, 18, 14, 24, 15, 25, 19, 26, 27, 28, 29, 20, 31, 32, 33, 34, 21, 22, 35, 23, 36, 37 }, order { double, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 10, ltop 9, lbottom 17, right 18, rtop 20, rbottom 31, parity same, 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 }, conformers { { x { { 763, 10, -3 }, { 34606, 10, -4 }, { -13089, 10, -4 }, { 32301, 10, -4 }, { -363, 10, -3 }, { 9328, 10, -4 }, { -16583, 10, -4 }, { -41386, 10, -4 }, { 7778, 10, -4 }, { 20745, 10, -4 }, { -17627, 10, -4 }, { -27757, 10, -4 }, { -54708, 10, -4 }, { -30089, 10, -4 }, { -4022, 10, -3 }, { -3321, 10, -4 }, { 21668, 10, -4 }, { 32152, 10, -4 }, { -57632, 10, -4 }, { 33673, 10, -4 }, { 3436, 10, -3 }, { 35854, 10, -4 }, { 35948, 10, -4 }, { -9386, 10, -4 }, { -27357, 10, -4 }, { -55269, 10, -4 }, { -62599, 10, -4 }, { -30898, 10, -4 }, { -48918, 10, -4 }, { 952, 10, -3 }, { 41656, 10, -4 }, { -57593, 10, -4 }, { -67472, 10, -4 }, { -50165, 10, -4 }, { 33868, 10, -4 }, { 36748, 10, -4 }, { 36837, 10, -4 } }, y { { 9535, 10, -4 }, { 18582, 10, -4 }, { -3244, 10, -3 }, { -30815, 10, -4 }, { -10946, 10, -4 }, { -30908, 10, -4 }, { -4476, 10, -4 }, { 7933, 10, -4 }, { -2662, 10, -4 }, { -9969, 10, -4 }, { 8153, 10, -4 }, { -1099, 10, -3 }, { 14594, 10, -4 }, { 14392, 10, -4 }, { -4759, 10, -4 }, { -25142, 10, -4 }, { -24702, 10, -4 }, { -2919, 10, -4 }, { 23044, 10, -4 }, { 11398, 10, -4 }, { 19174, 10, -4 }, { 32408, 10, -4 }, { 31515, 10, -4 }, { 13292, 10, -4 }, { -20432, 10, -4 }, { 20925, 10, -4 }, { 7066, 10, -4 }, { 24211, 10, -4 }, { -9799, 10, -4 }, { -41072, 10, -4 }, { -8221, 10, -4 }, { 16918, 10, -4 }, { 27757, 10, -4 }, { 3096, 10, -3 }, { 15964, 10, -4 }, { 41464, 10, -4 }, { 38765, 10, -4 } }, z { { 2432, 10, -4 }, { 11224, 10, -4 }, { -2694, 10, -4 }, { 1213, 10, -4 }, { -337, 10, -4 }, { 543, 10, -4 }, { -1013, 10, -4 }, { -2299, 10, -4 }, { 778, 10, -4 }, { 563, 10, -4 }, { -6678, 10, -4 }, { 4022, 10, -4 }, { -2994, 10, -4 }, { -7319, 10, -4 }, { 3369, 10, -4 }, { -743, 10, -4 }, { 849, 10, -4 }, { 237, 10, -4 }, { 9379, 10, -4 }, { -108, 10, -4 }, { -11241, 10, -4 }, { -6454, 10, -4 }, { 7272, 10, -4 }, { -11501, 10, -4 }, { 9335, 10, -4 }, { -11938, 10, -4 }, { -4205, 10, -4 }, { -11908, 10, -4 }, { 7503, 10, -4 }, { 533, 10, -4 }, { 165, 10, -4 }, { 18459, 10, -4 }, { 8496, 10, -4 }, { 10624, 10, -4 }, { -21552, 10, -4 }, { -12276, 10, -4 }, { 15231, 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 "0021D6ED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 792003, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45673, 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 { "10165383 225 18334585641851356092", "10411042 1 17690279309481147126", "10670039 82 17901112129244295228", "10871710 139 17761214718747673358", "12107183 9 18191848211208412056", "12173636 292 18122339353014242606", "12390115 104 18267601267119753381", "12403259 226 17899692358420331111", "12730499 353 18409739469106562137", "12788726 201 17398400109676505580", "12925494 130 18121495748941004241", "13140716 1 18335696139504327970", "13583140 156 16734361898757798184", "138480 1 18121778335865026646", "13878862 14 18191004730738542413", "13955234 65 18336827481313888059", "13965767 371 18115851045005655268", "14123255 52 18338796831061254772", "14251764 75 18266470969124721433", "14468879 13 18188214320007029785", "14790565 3 18338524144015640165", "14848178 96 18412262843887110081", "14955137 171 18191298287431928242", "15196674 1 18409730630380631191", "15342168 16 18408886252441958229", "15475509 35 16588587474779609947", "15475509 8 17483981284287699918", "17834072 32 18410293652852676413", "17980427 23 17984105307034331130", "18681886 176 18197770007976715498", "18785283 64 18335421205899569227", "19427546 62 18409730626207048159", "20510252 161 17837216235509297586", "21860390 5 18128819633946043494", "23227448 37 18195808702538790509", "23558518 356 18116429439123565418", "23559900 14 18339357461706261418", "283562 15 17833542770997552706", "3178227 256 18191598453436066819", "335352 9 18410855435112979294", "350125 39 18336830779859333492", "474 4 18410292497543286633", "5048184 11 18338236093079580340", "5104073 3 18333734589997241475", "6034566 193 18046367467491105389", "633830 44 18271806804864757277", "7064713 232 18263639743962917588", "7364860 26 18338795624676688982", "7808743 9 17903639932194095036", "8272917 22 18269558251925054103", "84936 182 18343862212543103616", "9981440 41 18192987343154658386", "9999458 23 18262238802766241999" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43989, 10, -2 }, { 1024, 10, -2 }, { 419, 10, -2 }, { 85, 10, -2 }, { 1022, 10, -2 }, { 113, 10, -2 }, { 1, 10, -2 }, { -936, 10, -2 }, { 95, 10, -2 }, { -372, 10, -2 }, { 13, 10, -2 }, { -8, 10, -2 }, { -47, 10, -2 }, { -24, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 966144, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2351, 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 "2012.02.08" }, value ivec { 1, 4, 9, 5, 8, 7, 2, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "31", "1 -0.57", "10 0.03", "11 -0.15", "12 -0.15", "13 0.14", "14 -0.15", "15 -0.15", "16 0.69", "17 0.62", "18 -0.11", "2 -0.28", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.01", "24 0.15", "25 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.24", "6 -0.49", "7 0.12", "8 -0.14", "9 0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 34, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 2 20 21 22 23 rings", "6 5 6 9 10 16 17 rings", "6 7 8 11 12 14 15 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }