PC-Compounds ::= { { id { id cid 71421536 }, 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 }, element { cl, cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 12, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24 }, aid2 { 13, 20, 10, 22, 11, 23, 8, 14, 13, 14, 8, 9, 13, 12, 10, 25, 11, 12, 26, 15, 17, 27, 17, 18, 19, 28, 20, 29, 21, 30, 24, 24, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 14, lbottom 27, right 17, rtop 16, rbottom 28, 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 }, conformers { { x { { -14525, 10, -4 }, { 77056, 10, -4 }, { -58903, 10, -4 }, { -51732, 10, -4 }, { -5899, 10, -4 }, { 771, 10, -4 }, { -22533, 10, -4 }, { -18768, 10, -4 }, { -36019, 10, -4 }, { -45864, 10, -4 }, { -42259, 10, -4 }, { -28825, 10, -4 }, { -12207, 10, -4 }, { 3169, 10, -4 }, { 17049, 10, -4 }, { 41831, 10, -4 }, { 2774, 10, -3 }, { 51626, 10, -4 }, { 45368, 10, -4 }, { 64961, 10, -4 }, { 58703, 10, -4 }, { -61715, 10, -4 }, { -57524, 10, -4 }, { 685, 10, -2 }, { -38398, 10, -4 }, { -26188, 10, -4 }, { 18369, 10, -4 }, { 26175, 10, -4 }, { 48899, 10, -4 }, { 3811, 10, -3 }, { 6147, 10, -3 }, { -59006, 10, -4 }, { -57144, 10, -4 }, { -72556, 10, -4 }, { -64924, 10, -4 }, { -62563, 10, -4 }, { -49866, 10, -4 }, { 78851, 10, -4 } }, y { { 33298, 10, -4 }, { 10592, 10, -4 }, { 5874, 10, -4 }, { -20635, 10, -4 }, { -9674, 10, -4 }, { 12944, 10, -4 }, { 7537, 10, -4 }, { -5825, 10, -4 }, { 11446, 10, -4 }, { 2022, 10, -4 }, { -11238, 10, -4 }, { -15047, 10, -4 }, { 16456, 10, -4 }, { -82, 10, -4 }, { -4314, 10, -4 }, { -813, 10, -4 }, { 3423, 10, -4 }, { 6094, 10, -4 }, { -11743, 10, -4 }, { 2075, 10, -4 }, { -15764, 10, -4 }, { 19671, 10, -4 }, { -27445, 10, -4 }, { -8853, 10, -4 }, { 21872, 10, -4 }, { -25475, 10, -4 }, { -14756, 10, -4 }, { 13687, 10, -4 }, { 14616, 10, -4 }, { -17285, 10, -4 }, { -24244, 10, -4 }, { 22697, 10, -4 }, { 26061, 10, -4 }, { 20932, 10, -4 }, { -34538, 10, -4 }, { -20369, 10, -4 }, { -32995, 10, -4 }, { -12093, 10, -4 } }, z { { 6907, 10, -4 }, { -14319, 10, -4 }, { -29, 10, -2 }, { -7144, 10, -4 }, { -3, 10, -2 }, { 4665, 10, -4 }, { 1214, 10, -4 }, { -916, 10, -4 }, { 544, 10, -4 }, { -2262, 10, -4 }, { -4388, 10, -4 }, { -3706, 10, -4 }, { 3974, 10, -4 }, { 2456, 10, -4 }, { 3099, 10, -4 }, { 834, 10, -4 }, { 14, 10, -4 }, { -6299, 10, -4 }, { 8748, 10, -4 }, { -552, 10, -3 }, { 9525, 10, -4 }, { -588, 10, -4 }, { 3969, 10, -4 }, { 2394, 10, -4 }, { 2264, 10, -4 }, { -5406, 10, -4 }, { 5792, 10, -4 }, { -3242, 10, -4 }, { -12493, 10, -4 }, { 14626, 10, -4 }, { 15721, 10, -4 }, { 9585, 10, -4 }, { -8221, 10, -4 }, { -1483, 10, -4 }, { 162, 10, -4 }, { 10629, 10, -4 }, { 9479, 10, -4 }, { 3106, 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 "0441CE6000000005" }, { 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 { 892479, 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 { 35558, 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 { "10299344 5 18333450941503645866", "10411042 1 18268708502111363111", "10595046 47 18335139783195572186", "10968037 39 18409168822181356140", "11315181 36 18060422425611927897", "11524674 6 16487253287708332767", "11963148 33 18272644667186328798", "12107183 9 17543907907007791322", "12166972 35 18040718103759132828", "12236239 1 18259703393819730630", "12788726 201 18340485565110409264", "13288520 33 18342175592234777743", "13533116 47 18114456778673240490", "13782708 43 17346873460136055822", "13862211 1 18271801371736934871", "14251752 14 18334852784163282437", "14251764 18 18410855460745470203", "15183329 4 18260541216957815438", "15419008 47 17346875642285547552", "1577012 14 18259704493447318574", "15927050 60 17552071127782599868", "16087824 20 18268991987312980497", "17093844 174 18271801324692124739", "18681886 176 18339921619257415504", "18927931 339 18060134354024276111", "19427546 20 18408886205171262373", "21150785 3 17676487297946938014", "21236236 1 18201438013384969665", "21267235 1 18340207500955110683", "220451 1 18334294249494205346", "2297311 6 18131637789748711552", "23035841 295 18411698768672739097", "23081809 10 18186518804690013098", "23402539 116 18412820283317778255", "23522609 53 18194711265797703240", "23536379 177 18260265235529171322", "23559900 14 18270953639418234624", "29717793 49 18409451359096644526", "3004659 81 18408602570152542560", "335352 9 18413384333706318333", "34797466 226 17489313031937209740", "350125 39 18410854339537895176", "397830 11 16342275047497902570", "4073 2 17676494968974982458", "4258327 124 16371871693452906390", "4325135 7 18408887313594006532", "497634 4 18334012761849039868", "5104073 3 18201435912902882193", "559249 180 18411132533301828055", "59755656 215 17203332183002146214", "59755656 520 17167864153803209827", "636775 8 18264781015526317438", "67856867 119 18336266846738554052", "7226269 152 18410855426354291393", "999808 66 17967823794811491243" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47595, 10, -2 }, { 2011, 10, -2 }, { 25, 10, -1 }, { 89, 10, -2 }, { 2043, 10, -2 }, { 59, 10, -2 }, { -6, 10, -2 }, { -336, 10, -2 }, { -39, 10, -1 }, { -396, 10, -2 }, { 44, 10, -2 }, { 1, 10, 0 }, { 4, 10, -2 }, { -169, 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 { 1018966, 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 { 2664, 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 { 5, 3, 6, 2, 1, 4 } } } } }, 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 -0.18", "10 0.08", "11 0.08", "12 -0.15", "13 0.49", "14 0.65", "15 -0.18", "16 0.03", "17 -0.18", "18 -0.15", "19 -0.15", "2 -0.18", "20 0.18", "21 -0.15", "22 0.28", "23 0.28", "24 -0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "38 0.15", "4 -0.36", "5 -0.62", "6 -0.62", "8 0.31", "9 -0.15" } }, { 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 { 4, 10, 0 } }, { 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "3 5 6 14 cation", "6 16 18 19 20 21 24 rings", "6 5 6 7 8 13 14 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 24, 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 1 } } }