PC-Compounds ::= { { id { id cid 59883501 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21 }, aid2 { 12, 3, 8, 16, 30, 19, 35, 36, 6, 7, 8, 9, 10, 11, 14, 12, 13, 22, 15, 23, 13, 24, 15, 25, 26, 27, 28, 29, 17, 18, 20, 31, 21, 32, 20, 21, 33, 34 }, order { double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 2, ltop -1, lbottom 3, right 8, rtop 5, rbottom 12, 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 }, conformers { { x { { 686, 10, -4 }, { 1016, 10, -4 }, { 11398, 10, -4 }, { 63372, 10, -4 }, { -22997, 10, -4 }, { -34428, 10, -4 }, { -2396, 10, -3 }, { -10133, 10, -4 }, { -46725, 10, -4 }, { -338, 10, -2 }, { -36269, 10, -4 }, { -9875, 10, -4 }, { -47632, 10, -4 }, { -12319, 10, -4 }, { -22474, 10, -4 }, { 24421, 10, -4 }, { 35083, 10, -4 }, { 26695, 10, -4 }, { 50293, 10, -4 }, { 48019, 10, -4 }, { 39631, 10, -4 }, { -5573, 10, -3 }, { -42993, 10, -4 }, { -3722, 10, -3 }, { -57199, 10, -4 }, { -4795, 10, -4 }, { -7959, 10, -4 }, { -15288, 10, -4 }, { -2225, 10, -3 }, { 10613, 10, -4 }, { 33439, 10, -4 }, { 18649, 10, -4 }, { 56244, 10, -4 }, { 41278, 10, -4 }, { 71107, 10, -4 }, { 65028, 10, -4 } }, y { { -25274, 10, -4 }, { 1552, 10, -4 }, { -6959, 10, -4 }, { 9834, 10, -4 }, { 2853, 10, -4 }, { -4658, 10, -4 }, { 16737, 10, -4 }, { -43, 10, -2 }, { 1894, 10, -4 }, { -1919, 10, -3 }, { 23118, 10, -4 }, { -1927, 10, -3 }, { 15722, 10, -4 }, { 2549, 10, -3 }, { -26136, 10, -4 }, { -2747, 10, -4 }, { -11678, 10, -4 }, { 10361, 10, -4 }, { 561, 10, -3 }, { -7499, 10, -4 }, { 14539, 10, -4 }, { -3692, 10, -4 }, { -24424, 10, -4 }, { 33885, 10, -4 }, { 20709, 10, -4 }, { 2517, 10, -3 }, { 22713, 10, -4 }, { 36004, 10, -4 }, { -36891, 10, -4 }, { -15462, 10, -4 }, { -21922, 10, -4 }, { 17591, 10, -4 }, { -14553, 10, -4 }, { 24779, 10, -4 }, { 3367, 10, -4 }, { 19338, 10, -4 } }, z { { -1662, 10, -4 }, { -5113, 10, -4 }, { -6076, 10, -4 }, { 6442, 10, -4 }, { -572, 10, -4 }, { 2604, 10, -4 }, { -2125, 10, -4 }, { -2192, 10, -4 }, { 4184, 10, -4 }, { 4307, 10, -4 }, { -52, 10, -3 }, { -356, 10, -4 }, { 2628, 10, -4 }, { -5497, 10, -4 }, { 2969, 10, -4 }, { -2959, 10, -4 }, { -4027, 10, -4 }, { 1232, 10, -4 }, { 3285, 10, -4 }, { -906, 10, -4 }, { 4355, 10, -4 }, { 6645, 10, -4 }, { 676, 10, -3 }, { -1681, 10, -4 }, { 3873, 10, -4 }, { 244, 10, -3 }, { -15144, 10, -4 }, { -6445, 10, -4 }, { 4277, 10, -4 }, { -11545, 10, -4 }, { -727, 10, -3 }, { 2186, 10, -4 }, { -1776, 10, -4 }, { 7611, 10, -4 }, { 5665, 10, -4 }, { 9477, 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 "0391BFED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 976821, 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 { 40624, 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 18338227272139972904", "10319926 262 18339348722334018418", "10411042 1 17905890636807093347", "10493431 412 18340496552338651265", "11132069 177 18334863805318265989", "11315181 36 17968655033895942492", "11578080 2 13541089809825965537", "11595378 159 17749094570405018168", "12107183 9 17974278825408200394", "12236239 1 17385724707513378340", "12390115 104 18199765656251772273", "12403259 415 18265337217927296117", "12507560 40 18342459253307774134", "12596602 18 16877948282002442856", "13140716 1 18192726755067819529", "13402501 40 18342175552994873472", "13403585 85 18339919420012614056", "14341114 176 18410297991075483496", "14420673 8 18190741926032302282", "14844126 61 18189336947439774827", "15042514 8 18263651830528448123", "15196674 1 18411700980507056348", "15256400 18 18409451358231260324", "1813 80 16732987509682021262", "20510252 161 18413674608200307571", "20645477 56 18410576175590066356", "20645477 70 16988290776978753862", "21033648 29 17845923118024218144", "21065198 57 18411701010862205094", "21065199 12 18411982494434177186", "21236236 1 18341611547022647383", "21421861 104 17896307040314121810", "22224240 67 18339652140535943129", "23227448 37 18342455958666814695", "23402539 116 18412538834321991567", "23557571 272 18342468074737804116", "23559900 14 18343023247043801838", "2748010 2 18046926891924469783", "351380 180 18413669101830726748", "3545911 37 18342178860620532872", "4073 2 18187651340822683274", "4214541 1 18410575089353776080", "5104073 3 18336831896419033810", "5364581 5 18052806229480211648", "5924683 9 18270958067729931191", "59755656 215 18340211769883571558", "9709674 26 18342182150254641934", "9981440 41 18334580122839674723", "9995097 60 18272371954247868926" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41136, 10, -2 }, { 1167, 10, -2 }, { 275, 10, -2 }, { 72, 10, -2 }, { 1252, 10, -2 }, { 39, 10, -2 }, { -1, 10, -2 }, { -388, 10, -2 }, { -235, 10, -2 }, { -243, 10, -2 }, { 3, 10, -2 }, { 1, 10, -1 }, { -4, 10, -2 }, { 75, 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 { 908155, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2203, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2, 5, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.57", "10 -0.18", "11 -0.15", "12 0.56", "13 -0.15", "14 0.14", "15 -0.14", "16 0.1", "17 -0.15", "18 -0.15", "19 0.1", "2 -0.49", "20 -0.15", "21 -0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.46", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.4", "36 0.4", "4 -0.9", "5 0.09", "6 0.03", "7 -0.14", "8 0.36", "9 -0.15" } }, { 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 { 2, 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 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "6 16 17 18 19 20 21 rings", "6 5 6 7 9 11 13 rings", "6 5 6 8 10 12 15 rings" } } }, count { heavy-atom 21, 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 13 } } }