PC-Compounds ::= { { id { id cid 59299607 }, 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 }, element { f, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 9, 10, 10, 11, 11, 12, 13, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 18, 13, 23, 14, 24, 8, 16, 17, 8, 12, 9, 12, 8, 9, 10, 11, 13, 25, 14, 26, 15, 14, 18, 19, 27, 28, 29, 30, 31, 32, 20, 21, 33, 22, 34, 22, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 34408, 10, -4 }, { -47499, 10, -4 }, { -39228, 10, -4 }, { -4645, 10, -4 }, { 12113, 10, -4 }, { 633, 10, -3 }, { -11058, 10, -4 }, { -1054, 10, -4 }, { -6741, 10, -4 }, { -24752, 10, -4 }, { -16464, 10, -4 }, { 15045, 10, -4 }, { -34253, 10, -4 }, { -30101, 10, -4 }, { 29022, 10, -4 }, { -6545, 10, -4 }, { -6357, 10, -4 }, { 38319, 10, -4 }, { 33257, 10, -4 }, { 51851, 10, -4 }, { 4679, 10, -3 }, { 56087, 10, -4 }, { -50883, 10, -4 }, { -43643, 10, -4 }, { -27583, 10, -4 }, { -13397, 10, -4 }, { -1218, 10, -3 }, { 3152, 10, -4 }, { -12088, 10, -4 }, { 2443, 10, -4 }, { -1512, 10, -3 }, { -7695, 10, -4 }, { 26283, 10, -4 }, { 59088, 10, -4 }, { 50095, 10, -4 }, { 66625, 10, -4 }, { -61815, 10, -4 }, { -47375, 10, -4 }, { -47463, 10, -4 }, { -50925, 10, -4 }, { -48485, 10, -4 }, { -35234, 10, -4 } }, y { { -14842, 10, -4 }, { -739, 10, -4 }, { 25786, 10, -4 }, { -27978, 10, -4 }, { -11466, 10, -4 }, { 11927, 10, -4 }, { -4589, 10, -4 }, { -1427, 10, -3 }, { 8775, 10, -4 }, { -7766, 10, -4 }, { 18747, 10, -4 }, { 1637, 10, -4 }, { 2398, 10, -4 }, { 15668, 10, -4 }, { 5088, 10, -4 }, { -35085, 10, -4 }, { -34959, 10, -4 }, { -3396, 10, -4 }, { 16956, 10, -4 }, { -14, 10, -4 }, { 20338, 10, -4 }, { 11854, 10, -4 }, { -146, 10, -2 }, { 30532, 10, -4 }, { -18222, 10, -4 }, { 29196, 10, -4 }, { -29057, 10, -4 }, { -37558, 10, -4 }, { -44417, 10, -4 }, { -33616, 10, -4 }, { -3121, 10, -3 }, { -45729, 10, -4 }, { 23736, 10, -4 }, { -6622, 10, -4 }, { 29566, 10, -4 }, { 14484, 10, -4 }, { -15237, 10, -4 }, { -19557, 10, -4 }, { -19653, 10, -4 }, { 38516, 10, -4 }, { 22502, 10, -4 }, { 34598, 10, -4 } }, z { { -10932, 10, -4 }, { 1205, 10, -4 }, { 1053, 10, -4 }, { 1183, 10, -4 }, { 1017, 10, -4 }, { 913, 10, -4 }, { 1076, 10, -4 }, { 1088, 10, -4 }, { 986, 10, -4 }, { 1152, 10, -4 }, { 972, 10, -4 }, { 933, 10, -4 }, { 1136, 10, -4 }, { 1046, 10, -4 }, { 871, 10, -4 }, { -11265, 10, -4 }, { 13731, 10, -4 }, { -5139, 10, -4 }, { 6854, 10, -4 }, { -5167, 10, -4 }, { 6827, 10, -4 }, { 816, 10, -4 }, { 1295, 10, -4 }, { -11651, 10, -4 }, { 1191, 10, -4 }, { 914, 10, -4 }, { -18472, 10, -4 }, { -15708, 10, -4 }, { -9812, 10, -4 }, { 20117, 10, -4 }, { 19118, 10, -4 }, { 1226, 10, -3 }, { 11715, 10, -4 }, { -9846, 10, -4 }, { 11506, 10, -4 }, { 8, 10, -2 }, { 1351, 10, -4 }, { 10412, 10, -4 }, { -7802, 10, -4 }, { -9984, 10, -4 }, { -17298, 10, -4 }, { -17358, 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 "0388D71700000001" }, { 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 { 1140168, 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 { 35698, 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 { "10319926 262 18268132315063292776", "10411042 1 17617378823637050986", "10498660 4 18337389340229960873", "11578080 2 16953091999411420495", "12236239 1 17530961406282327400", "12390115 104 18270695198345909449", "12403259 415 18412265025461438536", "12500047 106 18412824711835391508", "12730499 353 18192153690292901209", "12788726 201 18120359102234209498", "12916748 109 18409169938915077168", "12969540 114 18336529569518298325", "13140716 1 17831861617749623987", "13544592 145 18342750589703320486", "138480 1 17619068330906535158", "14787075 74 18272648004190111929", "14790565 3 18411987944368328961", "15042514 8 18120659290836946843", "15131766 46 15721376498129139572", "15196674 1 18411138004694368352", "16087824 20 18267582593720717743", "17980427 23 17458072560026652221", "19591789 44 18411982433877406011", "200 152 16917072157267288712", "20197701 30 18410289190217891807", "20510252 161 18343586243730316713", "20645477 56 18341334499866932224", "20645477 70 17346331384124197788", "21033648 29 18341320163040011816", "21267235 1 18339370746034436816", "21279426 13 18340772516581774598", "21859007 373 17898271824538133508", "22182313 1 18339663177515359383", "22393880 68 18337672984386143775", "23227448 37 18270398433596419684", "23366157 5 17752771221155573923", "23402539 116 18341889757512944455", "23558518 356 17899135198700126576", "23559900 14 18201158746532599630", "283562 15 18410572903705909763", "335352 9 18339642231840337918", "3380486 145 17840881985384995147", "350125 39 18410578422444102825", "3545911 37 18272091643186209392", "3759504 43 18259987080272173058", "4214541 1 18412546500575279728", "474229 33 18411419548675463843", "5104073 3 18337674117967503072", "59755656 215 18335701612136207519", "6138700 20 18051419466181654006", "633830 44 18199743661360168373", "69090 78 18342458174954465022", "7364860 26 17908142083905283567", "9709674 26 18271813466649339286", "9981440 41 18187086126930757003" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45995, 10, -2 }, { 1089, 10, -2 }, { 366, 10, -2 }, { 9, 10, -1 }, { 567, 10, -2 }, { 19, 10, -1 }, { 5, 10, -2 }, { -616, 10, -2 }, { 73, 10, -2 }, { -322, 10, -2 }, { 18, 10, -2 }, { 6, 10, -2 }, { 31, 10, -2 }, { 132, 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 { 100624, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2533, 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, 5, 3, 2, 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 { "28", "1 -0.19", "10 -0.15", "11 -0.15", "12 0.62", "13 0.08", "14 0.08", "16 0.37", "17 0.37", "18 0.19", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.28", "24 0.28", "25 0.15", "26 0.15", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.84", "5 -0.62", "6 -0.62", "8 0.41", "9 0.31" } }, { 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 2 acceptor", "1 3 acceptor", "3 4 5 8 cation", "3 5 6 12 cation", "6 15 18 19 20 21 22 rings", "6 5 6 7 8 9 12 rings", "6 7 9 10 11 13 14 rings" } } }, count { heavy-atom 24, 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 1 } } }