PC-Compounds ::= { { id { id cid 58560913 }, 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 }, element { o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 27, 27, 27 }, aid2 { 14, 39, 26, 9, 11, 15, 8, 9, 13, 18, 32, 13, 15, 26, 43, 44, 10, 11, 12, 14, 16, 28, 13, 29, 17, 30, 19, 31, 20, 26, 21, 22, 20, 33, 34, 24, 35, 25, 36, 24, 25, 27, 37, 38, 40, 41, 42 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -35108, 10, -4 }, { -65939, 10, -4 }, { 1321, 10, -4 }, { -12631, 10, -4 }, { 35511, 10, -4 }, { 24595, 10, -4 }, { -67631, 10, -4 }, { -19653, 10, -4 }, { 22, 10, -4 }, { -33914, 10, -4 }, { -11199, 10, -4 }, { 121, 10, -2 }, { 23959, 10, -4 }, { -41359, 10, -4 }, { 1357, 10, -3 }, { -40373, 10, -4 }, { -55262, 10, -4 }, { 48106, 10, -4 }, { -54277, 10, -4 }, { -61721, 10, -4 }, { 59549, 10, -4 }, { 49288, 10, -4 }, { 73355, 10, -4 }, { 72174, 10, -4 }, { 61913, 10, -4 }, { -63251, 10, -4 }, { 86853, 10, -4 }, { -12801, 10, -4 }, { 11614, 10, -4 }, { 13782, 10, -4 }, { -34923, 10, -4 }, { 3453, 10, -3 }, { -59313, 10, -4 }, { -72551, 10, -4 }, { 58755, 10, -4 }, { 4058, 10, -3 }, { 81014, 10, -4 }, { 62706, 10, -4 }, { -41571, 10, -4 }, { 94277, 10, -4 }, { 86798, 10, -4 }, { 90039, 10, -4 }, { -65466, 10, -4 }, { -73173, 10, -4 } }, y { { 16073, 10, -4 }, { 19705, 10, -4 }, { -1264, 10, -3 }, { 3359, 10, -4 }, { 6628, 10, -4 }, { -12709, 10, -4 }, { 21924, 10, -4 }, { -7274, 10, -4 }, { -165, 10, -4 }, { -7714, 10, -4 }, { -17341, 10, -4 }, { 6253, 10, -4 }, { 27, 10, -4 }, { 3957, 10, -4 }, { -18712, 10, -4 }, { -20052, 10, -4 }, { 3292, 10, -4 }, { 5603, 10, -4 }, { -20715, 10, -4 }, { -9044, 10, -4 }, { 7563, 10, -4 }, { 2604, 10, -4 }, { 3525, 10, -4 }, { 6524, 10, -4 }, { 1566, 10, -4 }, { 15339, 10, -4 }, { 2424, 10, -4 }, { -27038, 10, -4 }, { 16158, 10, -4 }, { -28763, 10, -4 }, { -29343, 10, -4 }, { 13915, 10, -4 }, { -30316, 10, -4 }, { -9692, 10, -4 }, { 9901, 10, -4 }, { 1259, 10, -4 }, { 8091, 10, -4 }, { -705, 10, -4 }, { 23221, 10, -4 }, { -1118, 10, -4 }, { -4732, 10, -4 }, { 12179, 10, -4 }, { 18547, 10, -4 }, { 30396, 10, -4 } }, z { { 2086, 10, -4 }, { 15267, 10, -4 }, { -74, 10, -4 }, { -6534, 10, -4 }, { -10518, 10, -4 }, { -1252, 10, -4 }, { -7494, 10, -4 }, { -1381, 10, -4 }, { -5615, 10, -4 }, { -433, 10, -4 }, { 2698, 10, -4 }, { -9132, 10, -4 }, { -6947, 10, -4 }, { 1277, 10, -4 }, { 2018, 10, -4 }, { -1244, 10, -4 }, { 2176, 10, -4 }, { -4689, 10, -4 }, { -346, 10, -4 }, { 1364, 10, -4 }, { -12422, 10, -4 }, { 8882, 10, -4 }, { 6989, 10, -4 }, { -6582, 10, -4 }, { 14721, 10, -4 }, { 3949, 10, -4 }, { 13234, 10, -4 }, { 7223, 10, -4 }, { -13548, 10, -4 }, { 6527, 10, -4 }, { -2716, 10, -4 }, { -17518, 10, -4 }, { -101, 10, -3 }, { 2044, 10, -4 }, { -23009, 10, -4 }, { 15241, 10, -4 }, { -12707, 10, -4 }, { 2532, 10, -3 }, { 3236, 10, -4 }, { 6001, 10, -4 }, { 21527, 10, -4 }, { 1704, 10, -3 }, { -16819, 10, -4 }, { -6841, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037D919100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 954755, 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 { 56068, 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 { "10 15 17894918412598791889", "10299344 5 17822290206585947914", "10411042 1 17907580578148330175", "10906281 52 17968392211709458598", "11135926 11 18260259733618536839", "11315181 36 18114181986454547935", "11646440 116 17918001611067196208", "12236239 1 17967532406648704030", "12838862 33 18337381661635570373", "13533116 47 17846504691214934166", "13668630 136 11963388531746011248", "13685833 64 13262396661667505812", "14251764 18 18040433326405764526", "14729087 3 18202562869355932473", "14849402 71 18117002280671733708", "14856354 85 18260550073513234815", "15021287 119 16877662387736207863", "15183329 4 17967810578510805462", "15352257 5 12468351349994164672", "15419008 47 17561363989596837472", "15461852 350 17917985110245859223", "1577012 14 18113905991771613948", "16989713 51 17416118610883957087", "17093844 174 18342175583650046515", "18335252 114 15410890765544149272", "20157964 124 15410619203589145732", "20554085 129 17775275059334020682", "21033648 29 17845920932044003016", "21130935 74 18409165511274157650", "21150785 3 12823292412106249456", "21623969 137 14851603267621111056", "21756936 100 18273209807693422015", "21774942 28 17489033643370502864", "21781055 127 18337406950687254692", "23081809 10 17822578312353977510", "23522609 53 17605016821369334236", "23559900 14 18202001036600358489", "23576562 1 15625640809233711377", "24771293 8 18334858368232879444", "300161 21 18413107234810509351", "397830 11 17130137848475907266", "4073 2 18186811300210576858", "4093350 32 18059576846095872006", "4339292 15 17059764655071003591", "44802255 64 16200147665477679493", "5104073 3 18335427825125090275", "5385378 56 18335421219296765402", "54039377 194 10735864102944886677", "5758199 1 18333453153258757786", "58260988 114 15864648288110131371", "636775 72 17989208118850275001" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 519, 10, 0 }, { 2396, 10, -2 }, { 187, 10, -2 }, { 11, 10, -1 }, { 1897, 10, -2 }, { 13, 10, -2 }, { -16, 10, -2 }, { -869, 10, -2 }, { -626, 10, -2 }, { -422, 10, -2 }, { -1, 10, -1 }, { 143, 10, -2 }, { -31, 10, -2 }, { -92, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1160412, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2758, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 9, 28, 3, 8, 34, 24, 26, 13, 18, 21, 7, 32, 2, 5, 15, 20, 12, 33, 4, 6, 27, 10, 31, 30, 17, 14, 16, 22, 29, 23, 11, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.53", "10 0.05", "11 -0.3", "12 -0.11", "13 0.27", "14 0.08", "15 0.4", "16 -0.15", "17 0.09", "18 0.1", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.54", "27 0.14", "28 0.15", "29 0.15", "3 0.29", "30 0.06", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.57", "43 0.37", "44 0.37", "5 -0.6", "6 -0.62", "7 -0.8", "8 0.17", "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 { 4, 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 { "11", "1 1 donor", "1 2 acceptor", "1 5 cation", "1 5 donor", "1 7 donor", "3 3 4 9 cation", "3 3 6 15 cation", "5 3 4 8 9 11 rings", "6 10 14 16 17 19 20 rings", "6 18 21 22 23 24 25 rings", "6 3 6 9 12 13 15 rings" } } }, count { heavy-atom 27, 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 14 } } }