PC-Compounds ::= { { id { id cid 56840774 }, 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 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 24, 27, 26, 28, 10, 13, 11, 14, 37, 6, 10, 11, 7, 29, 30, 8, 31, 32, 9, 33, 34, 10, 35, 36, 12, 13, 15, 16, 17, 38, 39, 18, 40, 19, 41, 20, 42, 43, 19, 21, 44, 22, 23, 45, 46, 47, 24, 48, 25, 49, 26, 26, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 50687, 10, -4 }, { 53501, 10, -4 }, { -33689, 10, -4 }, { -7014, 10, -4 }, { -11037, 10, -4 }, { 3812, 10, -4 }, { 7713, 10, -4 }, { -1191, 10, -4 }, { -1576, 10, -3 }, { -20257, 10, -4 }, { -16076, 10, -4 }, { -29887, 10, -4 }, { -38447, 10, -4 }, { -2091, 10, -4 }, { -35192, 10, -4 }, { -52183, 10, -4 }, { 10339, 10, -4 }, { -48968, 10, -4 }, { -57474, 10, -4 }, { 21863, 10, -4 }, { -54569, 10, -4 }, { 31101, 10, -4 }, { 23268, 10, -4 }, { 41744, 10, -4 }, { 33913, 10, -4 }, { 4315, 10, -3 }, { 48525, 10, -4 }, { 54218, 10, -4 }, { 8869, 10, -4 }, { 748, 10, -3 }, { 6752, 10, -4 }, { 18233, 10, -4 }, { 2002, 10, -4 }, { -19, 10, -3 }, { -22189, 10, -4 }, { -17104, 10, -4 }, { -8509, 10, -4 }, { 358, 10, -4 }, { -9807, 10, -4 }, { -28754, 10, -4 }, { -59055, 10, -4 }, { 7905, 10, -4 }, { 13473, 10, -4 }, { -68262, 10, -4 }, { -54778, 10, -4 }, { -4854, 10, -3 }, { -64761, 10, -4 }, { 29467, 10, -4 }, { 16154, 10, -4 }, { 34372, 10, -4 }, { 56566, 10, -4 }, { 39105, 10, -4 }, { 49292, 10, -4 }, { 63039, 10, -4 }, { 55733, 10, -4 }, { 45551, 10, -4 } }, y { { 341, 10, -4 }, { -4978, 10, -4 }, { -20573, 10, -4 }, { 11679, 10, -4 }, { -12183, 10, -4 }, { -145, 10, -2 }, { -29085, 10, -4 }, { -3839, 10, -3 }, { -36904, 10, -4 }, { -22559, 10, -4 }, { 781, 10, -4 }, { 3083, 10, -4 }, { -8037, 10, -4 }, { 1847, 10, -3 }, { 1605, 10, -3 }, { -5776, 10, -4 }, { 26684, 10, -4 }, { 18039, 10, -4 }, { 7103, 10, -4 }, { 18247, 10, -4 }, { 31801, 10, -4 }, { 13119, 10, -4 }, { 1557, 10, -3 }, { 5312, 10, -4 }, { 7765, 10, -4 }, { 2636, 10, -4 }, { 3547, 10, -4 }, { -7243, 10, -4 }, { -8533, 10, -4 }, { -11377, 10, -4 }, { -31524, 10, -4 }, { -30565, 10, -4 }, { -48789, 10, -4 }, { -36021, 10, -4 }, { -42344, 10, -4 }, { -4147, 10, -3 }, { 17499, 10, -4 }, { 11324, 10, -4 }, { 25151, 10, -4 }, { 24773, 10, -4 }, { -14181, 10, -4 }, { 34213, 10, -4 }, { 32357, 10, -4 }, { 8413, 10, -4 }, { 36636, 10, -4 }, { 37898, 10, -4 }, { 31641, 10, -4 }, { 15505, 10, -4 }, { 19525, 10, -4 }, { 6098, 10, -4 }, { -1203, 10, -4 }, { -65, 10, -3 }, { 14324, 10, -4 }, { -13473, 10, -4 }, { 2096, 10, -4 }, { -12873, 10, -4 } }, z { { 15053, 10, -4 }, { -12082, 10, -4 }, { 1067, 10, -4 }, { -1786, 10, -4 }, { 118, 10, -4 }, { 692, 10, -4 }, { -1666, 10, -4 }, { 6487, 10, -4 }, { 2159, 10, -4 }, { 1255, 10, -4 }, { -946, 10, -4 }, { -1089, 10, -4 }, { -55, 10, -4 }, { 9734, 10, -4 }, { -2214, 10, -4 }, { -207, 10, -4 }, { 6342, 10, -4 }, { -2337, 10, -4 }, { -1335, 10, -4 }, { 1461, 10, -4 }, { -3528, 10, -4 }, { 10567, 10, -4 }, { -12157, 10, -4 }, { 6057, 10, -4 }, { -16667, 10, -4 }, { -756, 10, -3 }, { 28782, 10, -4 }, { -26147, 10, -4 }, { -6948, 10, -4 }, { 10542, 10, -4 }, { -12324, 10, -4 }, { 1022, 10, -4 }, { 5178, 10, -4 }, { 17155, 10, -4 }, { 9176, 10, -4 }, { -7726, 10, -4 }, { -9991, 10, -4 }, { 1769, 10, -3 }, { 13729, 10, -4 }, { -3026, 10, -4 }, { 576, 10, -4 }, { -1272, 10, -4 }, { 15199, 10, -4 }, { -139, 10, -3 }, { 629, 10, -3 }, { -10344, 10, -4 }, { -7537, 10, -4 }, { 21023, 10, -4 }, { -19358, 10, -4 }, { -27373, 10, -4 }, { 345, 10, -2 }, { 32473, 10, -4 }, { 30585, 10, -4 }, { -27962, 10, -4 }, { -31667, 10, -4 }, { -29773, 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 "0363524600000003" }, { 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 { 1098053, 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 { 45731, 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 { "11112241 14 16844144930814195120", "11578080 2 17314780799228520711", "11796584 16 18409731776989128196", "12422481 6 17605265195085555509", "12788726 201 18059584610853444256", "13402501 40 18272661138474527046", "13726171 33 18048623661188216196", "14466204 15 18411691076455559633", "14790565 3 18409450246109258009", "14840074 17 17167874074961223599", "14931854 50 18124900992301931630", "15183329 4 18113900446505013797", "15238133 3 18260825999686993986", "15320294 125 17824797024288565762", "17093844 170 18341895178246812450", "17809404 112 17560239270800355426", "19591789 44 18338234985489389563", "21279426 13 18271248226950900045", "21781051 124 18114757039684078987", "22393880 68 18343581828904486189", "22440779 20 16810992529128028938", "23559900 14 18271816769463632068", "3004659 81 18334300877124855796", "3298306 158 18412544293214940151", "338550 245 18334011687690126654", "340366 18 18114466763544087804", "3680242 22 18335419006797420290", "404807 14 15261760523632914246", "4058900 60 18042416729212518219", "4093350 32 17203050665276027413", "44062 13 18340492273907555239", "508706 21 18339364170714333231", "513532 50 18060415777614769198", "5265222 85 18190760784911231460", "532947 4 18340770321716732335", "5385378 56 18267026042835453273", "59755656 215 18341054003826254276", "6138700 20 18341057311352200086", "6371009 1 18336530712443841853", "6823239 73 18199479938363947956", "7226269 152 18131345323687395281", "9709674 26 18054510476074751932", "9981440 41 18335137579872614443" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55453, 10, -2 }, { 1287, 10, -2 }, { 383, 10, -2 }, { 158, 10, -2 }, { 26, 10, -2 }, { 288, 10, -2 }, { -13, 10, -2 }, { -546, 10, -2 }, { 173, 10, -2 }, { -324, 10, -2 }, { -46, 10, -2 }, { 414, 10, -2 }, { -21, 10, -2 }, { 106, 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 { 1203496, 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 { 3031, 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 { 3, 36, 82, 58, 51, 46, 98, 88, 75, 91, 95, 29, 40, 30, 73, 54, 87, 28, 57, 79, 39, 63, 64, 92, 100, 53, 59, 81, 2, 49, 21, 42, 85, 93, 76, 35, 1, 70, 89, 32, 52, 48, 96, 50, 4, 11, 80, 90, 8, 83, 55, 31, 62, 17, 43, 102, 37, 60, 94, 10, 34, 65, 41, 56, 25, 84, 26, 97, 67, 99, 27, 24, 5, 86, 77, 15, 7, 47, 22, 20, 68, 38, 71, 23, 19, 9, 78, 44, 61, 66, 13, 16, 69, 6, 45, 101, 33, 18, 74, 14, 12, 72 } } } } }, 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 { "32", "1 -0.36", "10 0.17", "11 0.1", "13 0.31", "14 0.37", "15 -0.15", "16 -0.15", "17 0.14", "18 -0.14", "19 -0.15", "2 -0.36", "20 -0.14", "21 0.14", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 0.08", "27 0.28", "28 0.28", "3 -0.62", "37 0.4", "4 -0.87", "40 0.15", "41 0.15", "44 0.15", "48 0.15", "49 0.15", "5 -0.14", "50 0.15", "6 0.14", "9 0.14" } }, { 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 { 68, 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", "6 12 13 15 16 18 19 rings", "6 20 22 23 24 25 26 rings", "6 3 5 10 11 12 13 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 28, 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 6 } } }