PC-Compounds ::= { { id { id cid 68212726 }, 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, 59, 60, 61, 62 }, element { o, n, n, n, n, n, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 27, 28, 4, 15, 16, 12, 44, 45, 18, 16, 26, 21, 22, 23, 20, 26, 26, 31, 59, 10, 11, 15, 32, 13, 33, 34, 14, 35, 36, 13, 14, 37, 38, 39, 40, 41, 42, 43, 17, 18, 20, 19, 24, 25, 46, 29, 30, 27, 47, 48, 28, 49, 50, 29, 51, 30, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, 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, 59, 60, 61, 62 }, conformers { { x { { -82743, 10, -4 }, { 19419, 10, -4 }, { 62856, 10, -4 }, { 7327, 10, -4 }, { 29734, 10, -4 }, { -55712, 10, -4 }, { 13445, 10, -4 }, { 36078, 10, -4 }, { 36328, 10, -4 }, { 45304, 10, -4 }, { 43729, 10, -4 }, { 58209, 10, -4 }, { 5081, 10, -3 }, { 4923, 10, -3 }, { 31372, 10, -4 }, { 19263, 10, -4 }, { 6116, 10, -4 }, { -73, 10, -3 }, { -14801, 10, -4 }, { 334, 10, -3 }, { -42049, 10, -4 }, { -60347, 10, -4 }, { -64161, 10, -4 }, { -24184, 10, -4 }, { -19043, 10, -4 }, { 25837, 10, -4 }, { -75123, 10, -4 }, { -78729, 10, -4 }, { -37807, 10, -4 }, { -32667, 10, -4 }, { 49698, 10, -4 }, { 27694, 10, -4 }, { 53664, 10, -4 }, { 3965, 10, -3 }, { 37024, 10, -4 }, { 52006, 10, -4 }, { 67001, 10, -4 }, { 42517, 10, -4 }, { 57553, 10, -4 }, { 54848, 10, -4 }, { 40838, 10, -4 }, { 27871, 10, -4 }, { 38977, 10, -4 }, { 68225, 10, -4 }, { 69216, 10, -4 }, { -6508, 10, -4 }, { -54711, 10, -4 }, { -59004, 10, -4 }, { -63063, 10, -4 }, { -61256, 10, -4 }, { -21075, 10, -4 }, { -11877, 10, -4 }, { -76719, 10, -4 }, { -78905, 10, -4 }, { -85181, 10, -4 }, { -80343, 10, -4 }, { -4496, 10, -3 }, { -35617, 10, -4 }, { 33387, 10, -4 }, { 53794, 10, -4 }, { 55789, 10, -4 }, { 50732, 10, -4 } }, y { { 11129, 10, -4 }, { -1955, 10, -4 }, { 41399, 10, -4 }, { 3942, 10, -4 }, { -22448, 10, -4 }, { 5726, 10, -4 }, { -37431, 10, -4 }, { -43245, 10, -4 }, { 16205, 10, -4 }, { 26073, 10, -4 }, { 10214, 10, -4 }, { 30875, 10, -4 }, { 3694, 10, -3 }, { 21087, 10, -4 }, { 5165, 10, -4 }, { -14257, 10, -4 }, { -16583, 10, -4 }, { -5016, 10, -4 }, { -2272, 10, -4 }, { -28681, 10, -4 }, { 3053, 10, -4 }, { 19563, 10, -4 }, { -4429, 10, -4 }, { -10712, 10, -4 }, { 8831, 10, -4 }, { -33823, 10, -4 }, { 20469, 10, -4 }, { -2245, 10, -4 }, { -805, 10, -3 }, { 11494, 10, -4 }, { -4102, 10, -3 }, { 21844, 10, -4 }, { 20692, 10, -4 }, { 3079, 10, -3 }, { 3801, 10, -4 }, { 3884, 10, -4 }, { 25441, 10, -4 }, { 43241, 10, -4 }, { 4344, 10, -3 }, { 16366, 10, -4 }, { 26458, 10, -4 }, { 9182, 10, -4 }, { -2452, 10, -4 }, { 37268, 10, -4 }, { 47619, 10, -4 }, { -31685, 10, -4 }, { 26372, 10, -4 }, { 22717, 10, -4 }, { -3479, 10, -4 }, { -14617, 10, -4 }, { -19371, 10, -4 }, { 15488, 10, -4 }, { 18593, 10, -4 }, { 30503, 10, -4 }, { -9027, 10, -4 }, { -4259, 10, -4 }, { -1466, 10, -3 }, { 20142, 10, -4 }, { -51857, 10, -4 }, { -32201, 10, -4 }, { -49631, 10, -4 }, { -39752, 10, -4 } }, z { { -6129, 10, -4 }, { 10172, 10, -4 }, { -161, 10, -2 }, { 10636, 10, -4 }, { 2436, 10, -4 }, { -651, 10, -4 }, { -7822, 10, -4 }, { -6201, 10, -4 }, { 6555, 10, -4 }, { 14137, 10, -4 }, { -5478, 10, -4 }, { -7069, 10, -4 }, { 4907, 10, -4 }, { -14705, 10, -4 }, { 15879, 10, -4 }, { 4301, 10, -4 }, { 657, 10, -4 }, { 4825, 10, -4 }, { 342, 10, -3 }, { -5622, 10, -4 }, { 704, 10, -4 }, { -2139, 10, -4 }, { -7086, 10, -4 }, { 9364, 10, -4 }, { -3879, 10, -4 }, { -3716, 10, -4 }, { 1511, 10, -4 }, { -3162, 10, -4 }, { 8006, 10, -4 }, { -5239, 10, -4 }, { -2513, 10, -4 }, { 2755, 10, -4 }, { 18786, 10, -4 }, { 22264, 10, -4 }, { -11306, 10, -4 }, { -2034, 10, -4 }, { -3378, 10, -4 }, { 1429, 10, -4 }, { 10618, 10, -4 }, { -22861, 10, -4 }, { -19323, 10, -4 }, { 25463, 10, -4 }, { 179, 10, -2 }, { -23713, 10, -4 }, { -11128, 10, -4 }, { -8964, 10, -4 }, { 4349, 10, -4 }, { -1256, 10, -3 }, { -17961, 10, -4 }, { -4303, 10, -4 }, { 15161, 10, -4 }, { -8636, 10, -4 }, { 12199, 10, -4 }, { -69, 10, -3 }, { -8836, 10, -4 }, { 7497, 10, -4 }, { 12832, 10, -4 }, { -11113, 10, -4 }, { -10807, 10, -4 }, { -7548, 10, -4 }, { -5436, 10, -4 }, { 8314, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0410D7F600000001" }, { 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 { 808968, 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 { 61012, 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 { "10411042 1 17909266884944674298", "10554248 39 18268128908684591861", "10595046 47 18201431472903540985", "10673678 19 18410298050872846168", "10906281 52 18187368757401330265", "11181472 205 17702674238344080801", "11445158 3 18127400173067042486", "12061779 8 16085325889564807516", "12730499 353 18342177786546477843", "13533116 47 18201433632881791955", "13540713 4 18115608026807716531", "13911987 19 18269846474174548416", "13944108 23 18408886204939679856", "14114211 68 18340212976706279280", "14117953 113 18341059550143095278", "14294032 229 18124038085478670995", "14400156 266 17700987535566024534", "14790565 3 18051972811912422456", "15082195 135 18341614784874061992", "15198563 99 17477203203177634614", "15439362 3 18410013243607902502", "15961568 22 17967532384884406357", "16993427 108 10663281968171222460", "17844677 252 18199468758585240569", "17980427 23 17531805899799814463", "19427546 62 18411415120258681451", "20505436 4 17823973649441505208", "20554085 129 17916572259284252624", "23081809 10 17774993554629505625", "23522609 53 17845393084837797289", "23523766 6 18053948355725999262", "23559900 14 18268140968415266843", "23569943 247 10951782876245116957", "24771293 8 18186517735707926205", "24771750 20 18412549812548875518", "255183 451 17913494545691946262", "3004659 81 18268424634305391747", "3103668 31 17692524933300822295", "3411729 13 18333446551920163938", "4073 2 18334576859255210827", "44317340 157 18339918226011744981", "45377200 153 15481815957442707527", "46194498 28 18337669694298952159", "5219985 13 18263924517938462212", "5265222 85 18050292771199368168", "57527293 21 17749935756507731443", "6327066 14 18264210390856319044", "9849439 229 18269544113304471424", "9962374 69 18269260297296810039" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59723, 10, -2 }, { 1976, 10, -2 }, { 525, 10, -2 }, { 116, 10, -2 }, { 3389, 10, -2 }, { 305, 10, -2 }, { 5, 10, -2 }, { -1733, 10, -2 }, { -47, 10, -1 }, { -1336, 10, -2 }, { -159, 10, -2 }, { -138, 10, -2 }, { -58, 10, -2 }, { -19, 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 { 1287211, 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 { 3245, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 11, 10, 12, 19, 8, 18, 7, 9, 17, 16, 15, 21, 2, 20, 4, 6, 13, 3, 14, 5 } } } } }, 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 { "33", "1 -0.56", "12 0.27", "15 0.26", "16 0.11", "18 0.23", "19 0.05", "2 0.31", "20 0.16", "21 0.1", "22 0.37", "23 0.37", "24 -0.15", "25 -0.15", "26 0.72", "27 0.28", "28 0.28", "29 -0.15", "3 -0.99", "30 -0.15", "31 0.37", "4 -0.71", "44 0.36", "45 0.36", "46 0.15", "5 -0.57", "51 0.15", "52 0.15", "57 0.15", "58 0.15", "59 0.4", "6 -0.84", "7 -0.62", "8 -0.87" } }, { 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 { 74, 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 1 acceptor", "1 3 cation", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 8 donor", "4 5 7 8 26 cation", "5 2 4 16 17 18 rings", "6 1 6 22 23 27 28 rings", "6 19 21 24 25 29 30 rings", "6 5 7 16 17 20 26 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }