PC-Compounds ::= { { id { id cid 53456120 }, 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 }, element { o, o, o, n, n, n, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 12, 15, 24, 16, 7, 10, 11, 26, 9, 12, 39, 13, 16, 41, 8, 27, 28, 9, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 13, 14, 15, 40, 18, 17, 19, 20, 21, 42, 22, 43, 23, 44, 24, 45, 25, 46, 25, 47, 48, 49 }, order { double, 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, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 13, ltop 6, lbottom 12, right 14, rtop 15, rbottom 40, 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, 49 }, conformers { { x { { 3023, 10, -4 }, { 22742, 10, -4 }, { -21434, 10, -4 }, { 50021, 10, -4 }, { 7161, 10, -4 }, { -18702, 10, -4 }, { 3557, 10, -3 }, { 29356, 10, -4 }, { 14348, 10, -4 }, { 57254, 10, -4 }, { 56918, 10, -4 }, { 2001, 10, -4 }, { -5278, 10, -4 }, { 1908, 10, -4 }, { 16324, 10, -4 }, { -25987, 10, -4 }, { -40433, 10, -4 }, { 25136, 10, -4 }, { -49592, 10, -4 }, { -4483, 10, -3 }, { 37781, 10, -4 }, { -63149, 10, -4 }, { -58386, 10, -4 }, { 35795, 10, -4 }, { -67545, 10, -4 }, { 50816, 10, -4 }, { 31117, 10, -4 }, { 3456, 10, -3 }, { 31239, 10, -4 }, { 33683, 10, -4 }, { 10395, 10, -4 }, { 1233, 10, -3 }, { 68003, 10, -4 }, { 54504, 10, -4 }, { 54728, 10, -4 }, { 51567, 10, -4 }, { 67189, 10, -4 }, { 56682, 10, -4 }, { 5833, 10, -4 }, { -3056, 10, -4 }, { -23305, 10, -4 }, { 22821, 10, -4 }, { -46365, 10, -4 }, { -38019, 10, -4 }, { 47173, 10, -4 }, { -70283, 10, -4 }, { -61807, 10, -4 }, { 42295, 10, -4 }, { -78098, 10, -4 } }, y { { 2756, 10, -4 }, { -16375, 10, -4 }, { 13173, 10, -4 }, { 13679, 10, -4 }, { 11212, 10, -4 }, { -8205, 10, -4 }, { 16331, 10, -4 }, { 20487, 10, -4 }, { 22934, 10, -4 }, { 25388, 10, -4 }, { 9061, 10, -4 }, { 1931, 10, -4 }, { -9449, 10, -4 }, { -20345, 10, -4 }, { -2212, 10, -3 }, { 3092, 10, -4 }, { 269, 10, -3 }, { -29401, 10, -4 }, { 10183, 10, -4 }, { -5172, 10, -4 }, { -28045, 10, -4 }, { 9815, 10, -4 }, { -5541, 10, -4 }, { -2003, 10, -3 }, { 1952, 10, -4 }, { 5875, 10, -4 }, { 7076, 10, -4 }, { 24198, 10, -4 }, { 12811, 10, -4 }, { 29861, 10, -4 }, { 26309, 10, -4 }, { 30784, 10, -4 }, { 23437, 10, -4 }, { 26088, 10, -4 }, { 34458, 10, -4 }, { 296, 10, -4 }, { 6327, 10, -4 }, { 17222, 10, -4 }, { 975, 10, -3 }, { -28561, 10, -4 }, { -16275, 10, -4 }, { -35003, 10, -4 }, { 16335, 10, -4 }, { -10892, 10, -4 }, { -32351, 10, -4 }, { 15644, 10, -4 }, { -11599, 10, -4 }, { -16187, 10, -4 }, { 1678, 10, -4 } }, z { { 20313, 10, -4 }, { 1113, 10, -3 }, { 8054, 10, -4 }, { -6724, 10, -4 }, { -858, 10, -4 }, { -683, 10, -4 }, { -8766, 10, -4 }, { 4507, 10, -4 }, { 3325, 10, -4 }, { -53, 10, -3 }, { -19329, 10, -4 }, { 809, 10, -3 }, { 159, 10, -3 }, { -1649, 10, -4 }, { 619, 10, -4 }, { 2709, 10, -4 }, { -756, 10, -4 }, { -7032, 10, -4 }, { 6629, 10, -4 }, { -11404, 10, -4 }, { -823, 10, -4 }, { 3364, 10, -4 }, { -1467, 10, -3 }, { 1018, 10, -3 }, { -7285, 10, -4 }, { -62, 10, -4 }, { -12563, 10, -4 }, { -16328, 10, -4 }, { 12113, 10, -4 }, { 8151, 10, -4 }, { 1297, 10, -3 }, { -4042, 10, -4 }, { -1125, 10, -4 }, { 10017, 10, -4 }, { -6086, 10, -4 }, { -23078, 10, -4 }, { -16777, 10, -4 }, { -26597, 10, -4 }, { -10826, 10, -4 }, { -678, 10, -3 }, { -4786, 10, -4 }, { -15984, 10, -4 }, { 14987, 10, -4 }, { -17632, 10, -4 }, { -3979, 10, -4 }, { 9116, 10, -4 }, { -23011, 10, -4 }, { 17903, 10, -4 }, { -9839, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032FACF800000001" }, { 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 { 623041, 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 { 45675, 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 { "10693767 8 18059862723287110406", "11135609 187 18339923813495645640", "11578080 2 17241346753539190458", "12166972 35 18197776609852925074", "12597179 24 17967818287940399898", "12788726 201 17560811983288261601", "12838862 33 18337943581044507020", "13257819 101 17022892506298585700", "13533116 47 18341891870520698985", "13782708 43 12823297888295456445", "14117953 113 18334863861923708924", "14681490 219 18341899567113286060", "14931854 50 18269015171239496028", "15081414 286 18186239524315497349", "15183329 4 18342742922411633197", "15219462 58 16734398075890344937", "15238133 3 17131553822205305873", "1577012 14 18201719536428980169", "15961568 22 17530962488556467437", "1813 80 18196649592748001219", "18222031 100 18268987579357223203", "20554085 129 18058155289324928736", "20612939 158 18410290281645935063", "21781055 127 16127829461545539451", "22393880 68 18059008522420289095", "23522609 53 17845391993762986913", "23559900 14 18341881966843559955", "25147074 1 18058740104608505689", "266924 1 18059585646029830449", "3411729 13 18260265265762689080", "46194498 28 18336540509079692919", "504579 68 18059842996813185965", "513532 50 17489863860991391672", "56616090 163 18260553367388796586", "59755656 215 18408605872223102037", "6669772 16 17749103400530751250", "67856867 119 18201425987792525737" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48194, 10, -2 }, { 1517, 10, -2 }, { 31, 10, -1 }, { 129, 10, -2 }, { 1511, 10, -2 }, { 117, 10, -2 }, { -13, 10, -2 }, { -605, 10, -2 }, { -565, 10, -2 }, { -601, 10, -2 }, { 4, 10, -2 }, { -41, 10, -2 }, { -5, 10, -2 }, { -148, 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 { 1003806, 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 { 2726, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 23, 61, 84, 102, 71, 70, 76, 68, 29, 98, 50, 37, 93, 59, 105, 46, 75, 110, 13, 86, 42, 80, 85, 90, 106, 87, 58, 11, 14, 55, 41, 56, 66, 35, 97, 36, 12, 17, 48, 77, 40, 89, 69, 88, 67, 109, 52, 60, 96, 15, 83, 72, 111, 82, 79, 65, 57, 34, 104, 100, 101, 91, 2, 33, 22, 78, 30, 49, 31, 24, 44, 103, 4, 63, 8, 73, 94, 32, 47, 20, 43, 5, 51, 53, 99, 92, 108, 95, 7, 21, 26, 54, 3, 64, 39, 6, 9, 74, 45, 28, 27, 81, 18, 19, 107, 38, 16, 10, 25 } } } } }, 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 { "36", "1 -0.57", "10 0.5", "11 0.5", "12 0.62", "13 0.12", "14 -0.11", "15 0.09", "16 0.54", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.01", "25 -0.15", "26 0.45", "3 -0.57", "39 0.37", "4 -0.96", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "6 -0.54", "7 0.5", "9 0.3" } }, { 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 { 1, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 donor", "5 2 15 18 21 24 rings", "6 17 19 20 22 23 25 rings" } } }, count { heavy-atom 25, 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 4 } } }