PC-Compounds ::= { { id { id cid 70154916 }, 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 { s, o, o, o, o, n, n, n, 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, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 16, 25, 22, 26, 24, 27, 10, 10, 11, 12, 15, 13, 14, 16, 15, 23, 18, 23, 20, 13, 28, 29, 14, 30, 31, 32, 33, 34, 35, 17, 20, 18, 19, 21, 22, 36, 37, 24, 38, 24, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 1, lbottom 7, right 20, rtop 10, rbottom 37, 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 }, conformers { { x { { -47972, 10, -4 }, { 34209, 10, -4 }, { 58367, 10, -4 }, { -69676, 10, -4 }, { -67783, 10, -4 }, { -1384, 10, -4 }, { -27008, 10, -4 }, { 11008, 10, -4 }, { 35097, 10, -4 }, { -63188, 10, -4 }, { -10744, 10, -4 }, { -7497, 10, -4 }, { -20819, 10, -4 }, { -17563, 10, -4 }, { 11083, 10, -4 }, { -40521, 10, -4 }, { 22677, 10, -4 }, { 3481, 10, -3 }, { 22497, 10, -4 }, { -49382, 10, -4 }, { 46628, 10, -4 }, { 34456, 10, -4 }, { 23184, 10, -4 }, { 46534, 10, -4 }, { -42358, 10, -4 }, { 21385, 10, -4 }, { 6396, 10, -3 }, { -15985, 10, -4 }, { -5309, 10, -4 }, { 134, 10, -4 }, { -12485, 10, -4 }, { -28118, 10, -4 }, { -15654, 10, -4 }, { -12306, 10, -4 }, { -22361, 10, -4 }, { 12869, 10, -4 }, { -47493, 10, -4 }, { 56182, 10, -4 }, { 23483, 10, -4 }, { -47148, 10, -4 }, { -4513, 10, -3 }, { -31535, 10, -4 }, { 23087, 10, -4 }, { 15727, 10, -4 }, { 15785, 10, -4 }, { 7331, 10, -3 }, { 6615, 10, -3 }, { 57153, 10, -4 } }, y { { -15266, 10, -4 }, { -27108, 10, -4 }, { -13441, 10, -4 }, { -3943, 10, -4 }, { 9957, 10, -4 }, { 8833, 10, -4 }, { -2635, 10, -4 }, { 28543, 10, -4 }, { 27888, 10, -4 }, { 3664, 10, -4 }, { 12388, 10, -4 }, { 4395, 10, -4 }, { 1107, 10, -4 }, { -6804, 10, -4 }, { 15153, 10, -4 }, { -2981, 10, -4 }, { 7486, 10, -4 }, { 14518, 10, -4 }, { -6494, 10, -4 }, { 5295, 10, -4 }, { 7186, 10, -4 }, { -13569, 10, -4 }, { 34173, 10, -4 }, { -6719, 10, -4 }, { -30355, 10, -4 }, { -33328, 10, -4 }, { -17942, 10, -4 }, { 21649, 10, -4 }, { 14205, 10, -4 }, { 733, 10, -4 }, { 12935, 10, -4 }, { 419, 10, -3 }, { -7673, 10, -4 }, { -15831, 10, -4 }, { -9214, 10, -4 }, { -1143, 10, -3 }, { 13558, 10, -4 }, { 12383, 10, -4 }, { 44943, 10, -4 }, { -38983, 10, -4 }, { -30206, 10, -4 }, { -31545, 10, -4 }, { -4409, 10, -3 }, { -3194, 10, -3 }, { -30094, 10, -4 }, { -23171, 10, -4 }, { -9447, 10, -4 }, { -24895, 10, -4 } }, z { { -11466, 10, -4 }, { 4099, 10, -4 }, { 2628, 10, -4 }, { 9217, 10, -4 }, { -7762, 10, -4 }, { 447, 10, -4 }, { 76, 10, -3 }, { -1634, 10, -4 }, { -1614, 10, -4 }, { 1882, 10, -4 }, { 11193, 10, -4 }, { -1218, 10, -3 }, { 13449, 10, -4 }, { -9571, 10, -4 }, { -243, 10, -4 }, { -1032, 10, -4 }, { 531, 10, -4 }, { -223, 10, -4 }, { 1985, 10, -4 }, { 4758, 10, -4 }, { 515, 10, -4 }, { 2697, 10, -4 }, { -2244, 10, -4 }, { 1961, 10, -4 }, { -323, 10, -3 }, { 4771, 10, -4 }, { -9696, 10, -4 }, { 8521, 10, -4 }, { 20543, 10, -4 }, { -19155, 10, -4 }, { -16937, 10, -4 }, { 21016, 10, -4 }, { 17542, 10, -4 }, { -6214, 10, -4 }, { -19114, 10, -4 }, { 2586, 10, -4 }, { 11445, 10, -4 }, { -38, 10, -4 }, { -3364, 10, -4 }, { -7937, 10, -4 }, { 7347, 10, -4 }, { -4115, 10, -4 }, { 5862, 10, -4 }, { -4506, 10, -4 }, { 13613, 10, -4 }, { -7507, 10, -4 }, { -16242, 10, -4 }, { -1471, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042E7AA400000002" }, { 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 { 1332161, 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 { 61155, 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 { "10595046 47 18196934585999136077", "10622 236 17843380007437786447", "11135609 187 18192999438294850844", "11405975 8 18340769342738118633", "11796584 16 17917434263119933047", "12107183 9 18124882261780566281", "12236239 1 17988923392023293621", "12553582 1 18338503146152099534", "12596602 18 17561077046699139650", "12788726 201 17632589231925877801", "12838862 33 18338498791049726842", "13167823 11 18270115841980953007", "13533116 47 18342177790635976616", "13583140 156 18265908032772691665", "1361 2 18410572881630433610", "13785724 45 17982742865676681247", "14117953 113 18271807865342150743", "14341114 176 18411421721918379117", "15183329 4 18409161092021029557", "15250474 111 18199738310422073175", "15361156 5 18040443217314605239", "15420108 30 17624148100217316833", "15927050 60 17980201113174055350", "17349148 13 17418096512243174561", "17492 89 18194401328256961359", "17844677 252 18409172117133824829", "1813 80 18271257019455778428", "18222031 100 18412265009082870576", "20028762 73 18272650139317112974", "20511986 3 17988347265389913037", "20554085 129 15410900622457273903", "20645477 70 18260823856203199928", "21267235 1 18340493275009150078", "21285901 2 17458344096026598230", "23559900 14 18339918315915927209", "249057 3 18411698781863778015", "3004659 81 18410853261178843930", "345986 75 18198613350532085960", "4073 2 18043814392847935259", "46194498 28 17531248370280081572", "463206 1 18336546104958141402", "5104073 3 18058733640693001891", "559249 180 18272929432439400495", "59755656 215 18261673675232408590", "7970288 3 18339358553419732518", "8272917 22 18410577309472151037" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51111, 10, -2 }, { 1554, 10, -2 }, { 336, 10, -2 }, { 99, 10, -2 }, { 1428, 10, -2 }, { 3, 10, -1 }, { -3, 10, -2 }, { 529, 10, -2 }, { -91, 10, -2 }, { -34, 10, -1 }, { -13, 10, -2 }, { 63, 10, -2 }, { 11, 10, -2 }, { -64, 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 { 1075306, 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 { 2912, 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 { 2, 30, 8, 19, 29, 33, 31, 17, 38, 18, 32, 16, 27, 35, 15, 12, 14, 20, 37, 11, 26, 10, 24, 7, 21, 34, 9, 5, 25, 36, 4, 6, 22, 1, 13, 3, 23, 28 } } } } }, 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 { "30", "1 -0.33", "10 0.84", "11 0.37", "12 0.37", "13 0.37", "14 0.37", "15 0.41", "16 0.2", "18 0.31", "19 -0.15", "2 -0.36", "20 0.05", "21 -0.15", "22 0.08", "23 0.47", "24 0.08", "25 0.23", "26 0.28", "27 0.28", "3 -0.36", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.52", "5 -0.52", "6 -0.84", "7 -0.84", "8 -0.62", "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 { 72, 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 { "12", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 7 cation", "3 6 8 15 cation", "3 8 9 23 cation", "6 17 18 19 21 22 24 rings", "6 6 7 11 12 13 14 rings", "6 8 9 15 17 18 23 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }