PC-Compounds ::= { { id { id cid 49795805 }, 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 }, element { f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 28 }, aid2 { 27, 27, 27, 9, 13, 16, 16, 18, 33, 22, 28, 9, 10, 12, 11, 13, 14, 15, 16, 17, 29, 30, 19, 22, 17, 31, 32, 20, 23, 26, 34, 21, 35, 24, 27, 36, 25, 37, 25, 38, 39, 28, 40, 41 }, order { single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, double, single, double, 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, 41 }, conformers { { x { { -6647, 10, -3 }, { -47534, 10, -4 }, { -50689, 10, -4 }, { 864, 10, -3 }, { -13985, 10, -4 }, { -15413, 10, -4 }, { 61225, 10, -4 }, { 27041, 10, -4 }, { 13334, 10, -4 }, { 3079, 10, -3 }, { 5678, 10, -4 }, { 33707, 10, -4 }, { 19284, 10, -4 }, { 43567, 10, -4 }, { 1251, 10, -3 }, { -8602, 10, -4 }, { 26272, 10, -4 }, { -29245, 10, -4 }, { 5068, 10, -3 }, { -34129, 10, -4 }, { -47749, 10, -4 }, { 49226, 10, -4 }, { -37982, 10, -4 }, { -56486, 10, -4 }, { -51603, 10, -4 }, { 6306, 10, -3 }, { -52974, 10, -4 }, { 67846, 10, -4 }, { 44397, 10, -4 }, { 17037, 10, -4 }, { 7159, 10, -4 }, { 31307, 10, -4 }, { -9926, 10, -4 }, { 46723, 10, -4 }, { -27346, 10, -4 }, { 44236, 10, -4 }, { -34966, 10, -4 }, { -67128, 10, -4 }, { -58416, 10, -4 }, { 68778, 10, -4 }, { 77449, 10, -4 } }, y { { 23009, 10, -4 }, { 31768, 10, -4 }, { 26227, 10, -4 }, { 1958, 10, -4 }, { -32498, 10, -4 }, { -982, 10, -3 }, { 22285, 10, -4 }, { -9514, 10, -4 }, { -10175, 10, -4 }, { 3874, 10, -4 }, { -217, 10, -2 }, { -21131, 10, -4 }, { 10394, 10, -4 }, { 10328, 10, -4 }, { -33133, 10, -4 }, { -21896, 10, -4 }, { -3288, 10, -3 }, { -7085, 10, -4 }, { 11035, 10, -4 }, { 5703, 10, -4 }, { 839, 10, -3 }, { 16058, 10, -4 }, { -17185, 10, -4 }, { -1711, 10, -4 }, { -14499, 10, -4 }, { 1736, 10, -3 }, { 22063, 10, -4 }, { 22776, 10, -4 }, { -21124, 10, -4 }, { 20516, 10, -4 }, { -42476, 10, -4 }, { -41929, 10, -4 }, { -1856, 10, -4 }, { 6742, 10, -4 }, { 13606, 10, -4 }, { 1583, 10, -3 }, { -27314, 10, -4 }, { 174, 10, -4 }, { -22356, 10, -4 }, { 18037, 10, -4 }, { 27817, 10, -4 } }, z { { -1492, 10, -4 }, { 4629, 10, -4 }, { -16101, 10, -4 }, { 4975, 10, -4 }, { 5393, 10, -4 }, { -461, 10, -4 }, { 12297, 10, -4 }, { -1361, 10, -4 }, { 918, 10, -4 }, { 1517, 10, -4 }, { -764, 10, -4 }, { -5634, 10, -4 }, { 5304, 10, -4 }, { 907, 10, -4 }, { -5017, 10, -4 }, { 174, 10, -3 }, { -7414, 10, -4 }, { 902, 10, -4 }, { -11019, 10, -4 }, { -1782, 10, -4 }, { -437, 10, -4 }, { 12183, 10, -4 }, { 4928, 10, -4 }, { 3591, 10, -4 }, { 6273, 10, -4 }, { -11302, 10, -4 }, { -3294, 10, -4 }, { 52, 10, -3 }, { -7536, 10, -4 }, { 8369, 10, -4 }, { -658, 10, -3 }, { -10721, 10, -4 }, { -3621, 10, -4 }, { -20191, 10, -4 }, { -4921, 10, -4 }, { 2183, 10, -3 }, { 7182, 10, -4 }, { 4702, 10, -4 }, { 9409, 10, -4 }, { -20485, 10, -4 }, { 831, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D2DD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 737781, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 407, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18186805786036369737", "10050765 1 18411138056467026454", "10190206 1 18059031535562547072", "10369192 42 18337955700729911124", "10411042 1 17620195330647389270", "10675989 125 18195531389406287226", "10816530 90 18337676300829318766", "10883706 89 17678434404417246130", "12107183 9 18261096466963738666", "12293681 160 17775292694195074754", "12403259 415 18337119986062266795", "12422481 6 17821442457129791268", "12769317 202 18201993339596932176", "13540713 4 18338254716116473610", "14294032 229 18198909287023079199", "14790565 3 18120941861214856332", "15081414 286 18342187656228414472", "15183329 4 16128664054456851804", "15196674 1 18410576154600844891", "15927050 60 18340206410092433782", "15961568 22 18186240640874904789", "1601671 61 18336264652178557340", "18608769 82 18268154343439461059", "19053607 189 18339913849045016176", "19611394 137 17679880476655923859", "20554085 129 17774426275201539642", "21033648 144 18271535268574932883", "21033648 29 18113627755258428827", "21279426 13 18272663346346127790", "21756936 100 18340761654045311862", "22393880 68 17632288042558699926", "23559900 14 18125720089224764867", "23569914 152 17125661414405577356", "2747138 104 18043551575827019275", "2748736 6 18409157814233450300", "2838139 119 18342169025113815574", "3411729 13 18334855005051979210", "3459 39 18269817839927935176", "4058900 60 18334867099595534218", "4073 2 18260554420325937867", "44249763 50 17702092771947486158", "5104073 3 18260551078667211147", "5265222 85 18051140478101348780", "5385378 56 18341342153762976154", "636775 72 18196650920547562792", "7288768 16 18186518821706767987", "7808743 9 18335700589174595715" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5327, 10, -1 }, { 1733, 10, -2 }, { 405, 10, -2 }, { 97, 10, -2 }, { 203, 10, -2 }, { 119, 10, -2 }, { -8, 10, -2 }, { -1798, 10, -2 }, { -55, 10, -2 }, { 83, 10, -2 }, { -5, 10, -1 }, { -65, 10, -2 }, { -37, 10, -2 }, { 19, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1195574, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2825, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 13, 34, 31, 19, 24, 5, 35, 2, 32, 17, 33, 37, 11, 26, 14, 40, 20, 6, 27, 15, 39, 25, 10, 38, 36, 3, 16, 7, 29, 18, 41, 9, 8, 4, 30, 21, 22, 12, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.34", "10 -0.05", "11 0.09", "12 -0.15", "13 -0.01", "14 0.05", "15 -0.15", "16 0.54", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.14", "22 0.16", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 1.16", "28 0.16", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.28", "40 0.15", "41 0.15", "5 -0.57", "6 -0.55", "7 -0.62", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 4 8 9 10 13 rings", "6 18 20 21 23 24 25 rings", "6 7 14 19 22 26 28 rings", "6 8 9 11 12 15 17 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 2 } } }