PC-Compounds ::= { { id { id cid 71056793 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 15, 23, 19, 24, 20, 25, 22, 26, 21, 8, 38, 39, 9, 10, 14, 27, 9, 11, 28, 16, 13, 15, 12, 29, 30, 13, 31, 32, 17, 18, 33, 34, 19, 21, 35, 20, 36, 22, 37, 20, 22, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 9, top 10, bottom 14, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 9, bottom 11, below 28, 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, 49, 50, 51 }, conformers { { x { { 12022, 10, -4 }, { 38072, 10, -4 }, { 48774, 10, -4 }, { -4818, 10, -3 }, { -50885, 10, -4 }, { -15535, 10, -4 }, { -7718, 10, -4 }, { -813, 10, -3 }, { -16014, 10, -4 }, { 7396, 10, -4 }, { -1505, 10, -4 }, { 4497, 10, -4 }, { 13033, 10, -4 }, { -12942, 10, -4 }, { 16023, 10, -4 }, { -29234, 10, -4 }, { 26969, 10, -4 }, { -25327, 10, -4 }, { 29831, 10, -4 }, { 35302, 10, -4 }, { -39592, 10, -4 }, { -37103, 10, -4 }, { 11845, 10, -4 }, { 41083, 10, -4 }, { 56116, 10, -4 }, { -48798, 10, -4 }, { -8906, 10, -4 }, { -268, 10, -4 }, { -8777, 10, -4 }, { 6395, 10, -4 }, { -3387, 10, -4 }, { 10363, 10, -4 }, { -14656, 10, -4 }, { -5485, 10, -4 }, { -33755, 10, -4 }, { 31379, 10, -4 }, { -24608, 10, -4 }, { -18597, 10, -4 }, { -932, 10, -3 }, { 6226, 10, -4 }, { 22033, 10, -4 }, { 6961, 10, -4 }, { 47622, 10, -4 }, { 31946, 10, -4 }, { 46314, 10, -4 }, { 66692, 10, -4 }, { 52798, 10, -4 }, { 54979, 10, -4 }, { -49593, 10, -4 }, { -40132, 10, -4 }, { -57768, 10, -4 } }, y { { 20888, 10, -4 }, { 18628, 10, -4 }, { -4178, 10, -4 }, { 19289, 10, -4 }, { -7809, 10, -4 }, { -30588, 10, -4 }, { 1254, 10, -4 }, { -22256, 10, -4 }, { -11024, 10, -4 }, { -929, 10, -4 }, { -31503, 10, -4 }, { -24251, 10, -4 }, { -12535, 10, -4 }, { 8244, 10, -4 }, { 9521, 10, -4 }, { -12471, 10, -4 }, { -13419, 10, -4 }, { 16109, 10, -4 }, { 8506, 10, -4 }, { -2966, 10, -4 }, { -3311, 10, -4 }, { 11125, 10, -4 }, { 20685, 10, -4 }, { 28645, 10, -4 }, { -9962, 10, -4 }, { 2431, 10, -3 }, { 8036, 10, -4 }, { -17587, 10, -4 }, { -38828, 10, -4 }, { -373, 10, -2 }, { -20826, 10, -4 }, { -31449, 10, -4 }, { 1119, 10, -4 }, { 15327, 10, -4 }, { -21997, 10, -4 }, { -22386, 10, -4 }, { 26835, 10, -4 }, { -24834, 10, -4 }, { -37645, 10, -4 }, { 29404, 10, -4 }, { 21329, 10, -4 }, { 11653, 10, -4 }, { 36061, 10, -4 }, { 33659, 10, -4 }, { 2428, 10, -3 }, { -1014, 10, -3 }, { -20233, 10, -4 }, { -3976, 10, -4 }, { 16211, 10, -4 }, { 30611, 10, -4 }, { 30515, 10, -4 } }, z { { 8424, 10, -4 }, { 4417, 10, -4 }, { -6769, 10, -4 }, { -4405, 10, -4 }, { -5737, 10, -4 }, { 20539, 10, -4 }, { 141, 10, -4 }, { 10988, 10, -4 }, { 4117, 10, -4 }, { -1752, 10, -4 }, { 56, 10, -3 }, { -11538, 10, -4 }, { -7477, 10, -4 }, { -1252, 10, -3 }, { 2137, 10, -4 }, { 1868, 10, -4 }, { -9074, 10, -4 }, { -9855, 10, -4 }, { 475, 10, -4 }, { -5138, 10, -4 }, { -3677, 10, -4 }, { -593, 10, -3 }, { 22698, 10, -4 }, { -5261, 10, -4 }, { 4008, 10, -4 }, { 8759, 10, -4 }, { 8703, 10, -4 }, { 17063, 10, -4 }, { -3203, 10, -4 }, { 5536, 10, -4 }, { -18348, 10, -4 }, { -17386, 10, -4 }, { -20694, 10, -4 }, { -16384, 10, -4 }, { 4651, 10, -4 }, { -13382, 10, -4 }, { -11562, 10, -4 }, { 28379, 10, -4 }, { 24477, 10, -4 }, { 26156, 10, -4 }, { 26634, 10, -4 }, { 26502, 10, -4 }, { -592, 10, -4 }, { -8606, 10, -4 }, { -13828, 10, -4 }, { 1239, 10, -4 }, { 5828, 10, -4 }, { 13101, 10, -4 }, { 16099, 10, -4 }, { 11057, 10, -4 }, { 9637, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043C3D9900000001" }, { 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 { 1222044, 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 { 50782, 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 18188779327429484429", "10366900 7 18198902711411889409", "10906281 52 18200328636538691004", "10948715 1 18410572898630597295", "1100329 8 16971112861429736328", "11405975 8 18260829328218206584", "12035758 1 18411980290772992010", "12236239 1 15913610553378162358", "12403259 226 18125999601501082867", "12403259 415 18412269457872449541", "12403260 363 18411410739370544319", "12633257 1 18261668190664595272", "12788726 201 18057889048407078752", "13140716 1 18408605837878752385", "13402501 40 18411417327897699645", "13464514 151 18340208475506388147", "14466204 15 18340480054741279504", "14787075 74 18341046419531168309", "14790565 3 18411986857636043085", "14955137 171 17465369825152581027", "15196674 1 18411981377267959165", "16945 1 18042141958310913574", "200 152 17632574937704860935", "20691752 17 17749108847023756199", "21033648 29 18271237326292306456", "21279426 13 18340770321573956974", "21421861 104 17757836619663440553", "221357 26 18202279204510312365", "23402539 116 18334289838388569951", "23558518 356 18190460647964106543", "23559900 14 18411699851490086654", "238 59 17831262092224099157", "25 1 18340202982037377935", "335352 9 18411419475956237550", "3524813 1 18410290315467609991", "3680242 22 18193276291189860450", "474 4 18340769243511018949", "5104073 3 18408323302071766880", "6138700 20 18267021653242005854", "633830 44 18340762663657967325", "7226269 152 18341047415847627528", "81228 2 17828466291805241831", "9709674 26 18264489670650755254" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50074, 10, -2 }, { 974, 10, -2 }, { 341, 10, -2 }, { 135, 10, -2 }, { 1, 10, -2 }, { 47, 10, -2 }, { 61, 10, -2 }, { -452, 10, -2 }, { -98, 10, -2 }, { 23, 10, -2 }, { 92, 10, -2 }, { 15, 10, -2 }, { 1, 10, -2 }, { 72, 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 { 1065435, 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 { 2766, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 3, 8, 7, 11, 9, 5, 10, 12, 4, 6, 2 } } } } }, 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 -0.36", "10 -0.14", "12 0.14", "13 -0.14", "14 0.14", "15 0.08", "16 -0.14", "17 -0.15", "18 -0.29", "19 0.08", "2 -0.36", "20 0.08", "21 0.54", "22 0.09", "23 0.28", "24 0.28", "25 0.28", "26 0.28", "3 -0.36", "35 0.15", "36 0.15", "37 0.15", "38 0.36", "39 0.36", "4 -0.36", "5 -0.57", "6 -0.99", "7 0.28", "8 0.41", "9 -0.28" } }, { 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 { 48, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "6 10 13 15 17 19 20 rings", "7 7 8 9 10 11 12 13 rings", "7 7 9 14 16 18 21 22 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }