PC-Compounds ::= { { id { id cid 68828416 }, 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 }, element { o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 11, 15, 6, 8, 12, 13, 15, 28, 21, 23, 7, 11, 9, 10, 9, 14, 24, 20, 21, 15, 16, 25, 18, 19, 26, 17, 27, 17, 29, 30, 31, 32, 33, 34, 35, 36, 22, 37, 38, 23, 39, 40 }, order { double, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -3991, 10, -4 }, { 20795, 10, -4 }, { -21276, 10, -4 }, { 574, 10, -3 }, { 31325, 10, -4 }, { -7778, 10, -4 }, { -2039, 10, -4 }, { -24108, 10, -4 }, { -12326, 10, -4 }, { 11972, 10, -4 }, { -1238, 10, -4 }, { -31019, 10, -4 }, { 14446, 10, -4 }, { -37659, 10, -4 }, { 9869, 10, -4 }, { -43775, 10, -4 }, { -47085, 10, -4 }, { 6508, 10, -4 }, { 21927, 10, -4 }, { 19718, 10, -4 }, { 18198, 10, -4 }, { 33261, 10, -4 }, { 38534, 10, -4 }, { -11306, 10, -4 }, { -28019, 10, -4 }, { 21816, 10, -4 }, { -40271, 10, -4 }, { -3731, 10, -4 }, { -51677, 10, -4 }, { -57456, 10, -4 }, { 13095, 10, -4 }, { 1302, 10, -4 }, { -1066, 10, -4 }, { 28706, 10, -4 }, { 27895, 10, -4 }, { 14988, 10, -4 }, { 15378, 10, -4 }, { 12742, 10, -4 }, { 39495, 10, -4 }, { 49044, 10, -4 } }, y { { 7447, 10, -4 }, { 1448, 10, -3 }, { -2652, 10, -4 }, { 24117, 10, -4 }, { -22916, 10, -4 }, { -2857, 10, -4 }, { -1303, 10, -3 }, { -1279, 10, -3 }, { -19302, 10, -4 }, { -16163, 10, -4 }, { 6209, 10, -4 }, { 592, 10, -3 }, { 33991, 10, -4 }, { -1431, 10, -3 }, { 15491, 10, -4 }, { 4447, 10, -4 }, { -605, 10, -3 }, { 4632, 10, -3 }, { 28011, 10, -4 }, { -15591, 10, -4 }, { -19846, 10, -4 }, { -18678, 10, -4 }, { -22249, 10, -4 }, { -27663, 10, -4 }, { 13601, 10, -4 }, { 36978, 10, -4 }, { -22098, 10, -4 }, { 23344, 10, -4 }, { 10872, 10, -4 }, { -7033, 10, -4 }, { 53996, 10, -4 }, { 50649, 10, -4 }, { 43841, 10, -4 }, { 35357, 10, -4 }, { 19362, 10, -4 }, { 24594, 10, -4 }, { -12723, 10, -4 }, { -20578, 10, -4 }, { -18286, 10, -4 }, { -24745, 10, -4 } }, z { { -26002, 10, -4 }, { -14633, 10, -4 }, { -2196, 10, -4 }, { 603, 10, -4 }, { -10715, 10, -4 }, { -4887, 10, -4 }, { 2431, 10, -4 }, { 6905, 10, -4 }, { 9874, 10, -4 }, { 2103, 10, -4 }, { -13902, 10, -4 }, { -7319, 10, -4 }, { 6544, 10, -4 }, { 11047, 10, -4 }, { -9289, 10, -4 }, { -3383, 10, -4 }, { 6114, 10, -4 }, { 10682, 10, -4 }, { 18388, 10, -4 }, { 13636, 10, -4 }, { -9714, 10, -4 }, { 13008, 10, -4 }, { 704, 10, -4 }, { 16666, 10, -4 }, { -14338, 10, -4 }, { -1011, 10, -4 }, { 1813, 10, -3 }, { 4203, 10, -4 }, { -7071, 10, -4 }, { 9133, 10, -4 }, { 14873, 10, -4 }, { 2069, 10, -4 }, { 18203, 10, -4 }, { 22856, 10, -4 }, { 1529, 10, -3 }, { 2615, 10, -3 }, { 23183, 10, -4 }, { -1908, 10, -3 }, { 21867, 10, -4 }, { -321, 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 "041A3D0000000001" }, { 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 { 537668, 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 { 45774, 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 { "1100329 8 18050010982610897785", "11578080 2 16516226505642696566", "11680986 33 17822866397707713275", "12716301 132 16589961873009778405", "12788726 201 18122633756006109074", "13134695 92 18341328920540787167", "13140716 1 18113631084021652651", "13294875 104 18196944476791880124", "133893 2 17974816722464033830", "14178342 30 17684090566660428955", "14866123 147 16752689357534615619", "14955137 171 18341343227014195934", "15230672 131 17759245485941226756", "16945 1 17827073227705271991", "17804303 29 18113904823551318231", "17980427 23 17489311828491656313", "17980427 26 18055631977993690973", "20510252 161 17900533480742353042", "20600515 1 18189051993306892894", "20691752 17 16660640782566860235", "20905425 154 18189353413911415950", "21033648 29 17488162813255709371", "21041028 32 18340207375578093864", "21731228 192 17690274232723691464", "22182313 1 17604692478888219191", "23419403 2 18117531025246464652", "23557571 272 18121214278026613166", "23559900 14 17821732784261114059", "2748010 2 17895190043536860207", "35225 105 17189270296417853192", "5104073 3 18263660588446488651", "56638632 10 17768503312804507032", "5895379 119 17128766525568812865", "69474 34 18337939139156597914", "7364860 26 18339087093578067215", "81228 2 17831591868207931766", "84936 31 18130216172685078538" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44665, 10, -2 }, { 66, 10, -1 }, { 435, 10, -2 }, { 168, 10, -2 }, { 589, 10, -2 }, { 577, 10, -2 }, { 43, 10, -2 }, { -369, 10, -2 }, { -138, 10, -2 }, { -462, 10, -2 }, { -182, 10, -2 }, { -58, 10, -2 }, { 42, 10, -2 }, { 113, 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 { 973505, 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 { 2432, 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 { 1, 15, 35, 18, 23, 22, 29, 40, 39, 36, 26, 28, 14, 24, 34, 4, 25, 21, 30, 3, 32, 11, 27, 8, 13, 17, 37, 20, 2, 38, 16, 9, 33, 5, 31, 7, 12, 19, 6, 10 } } } } }, 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 0.05", "11 0.65", "12 -0.18", "13 0.3", "14 -0.11", "15 0.63", "16 -0.15", "17 -0.15", "2 -0.57", "20 -0.15", "21 0.16", "22 -0.15", "23 0.16", "24 0.15", "25 0.15", "27 0.15", "28 0.37", "29 0.15", "3 0.33", "30 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "5 -0.62", "6 -0.24", "7 -0.05", "8 -0.2", "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 { 5, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 5 acceptor", "3 13 18 19 hydrophobe", "5 3 6 7 8 9 rings", "6 3 8 12 14 16 17 rings", "6 5 10 20 21 22 23 rings" } } }, count { heavy-atom 23, 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 2 } } }