PC-Compounds ::= { { id { id cid 4012008 }, 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 { 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 7, 5, 7, 8, 6, 10, 11, 19, 31, 10, 12, 7, 9, 15, 23, 24, 11, 14, 13, 16, 17, 25, 18, 26, 20, 27, 28, 29, 30, 21, 32, 18, 33, 34, 22, 35, 36, 21, 37, 38, 39, 40, 41 }, order { double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 { { 3266, 10, -4 }, { -17806, 10, -4 }, { -4087, 10, -4 }, { 21959, 10, -4 }, { -25052, 10, -4 }, { 2624, 10, -4 }, { -3948, 10, -4 }, { -249, 10, -2 }, { 17196, 10, -4 }, { -17926, 10, -4 }, { 2632, 10, -3 }, { -38982, 10, -4 }, { -24763, 10, -4 }, { 21684, 10, -4 }, { -25769, 10, -4 }, { 39984, 10, -4 }, { -45685, 10, -4 }, { -38577, 10, -4 }, { 30962, 10, -4 }, { 35348, 10, -4 }, { 44499, 10, -4 }, { 23653, 10, -4 }, { -19191, 10, -4 }, { -34669, 10, -4 }, { -45039, 10, -4 }, { -19297, 10, -4 }, { 14646, 10, -4 }, { -31431, 10, -4 }, { -15818, 10, -4 }, { -30753, 10, -4 }, { 11989, 10, -4 }, { 47493, 10, -4 }, { -56455, 10, -4 }, { -43765, 10, -4 }, { 36675, 10, -4 }, { 3807, 10, -3 }, { 38864, 10, -4 }, { 55137, 10, -4 }, { 17985, 10, -4 }, { 16582, 10, -4 }, { 30737, 10, -4 } }, y { { 10585, 10, -4 }, { 5558, 10, -4 }, { -10923, 10, -4 }, { 11132, 10, -4 }, { -1195, 10, -4 }, { -4964, 10, -4 }, { 4466, 10, -4 }, { 14106, 10, -4 }, { -7472, 10, -4 }, { -9145, 10, -4 }, { 433, 10, -4 }, { -59, 10, -4 }, { -15801, 10, -4 }, { -17979, 10, -4 }, { 28378, 10, -4 }, { -2177, 10, -4 }, { -6735, 10, -4 }, { -14601, 10, -4 }, { 19382, 10, -4 }, { -20588, 10, -4 }, { -12687, 10, -4 }, { 30283, 10, -4 }, { 14208, 10, -4 }, { 1001, 10, -3 }, { 6085, 10, -4 }, { -22018, 10, -4 }, { -24198, 10, -4 }, { 29004, 10, -4 }, { 3255, 10, -3 }, { 34704, 10, -4 }, { 12791, 10, -4 }, { 367, 10, -3 }, { -5737, 10, -4 }, { -19799, 10, -4 }, { 13469, 10, -4 }, { 24247, 10, -4 }, { -28771, 10, -4 }, { -14726, 10, -4 }, { 36691, 10, -4 }, { 26013, 10, -4 }, { 36564, 10, -4 } }, z { { -2052, 10, -3 }, { -11892, 10, -4 }, { 6458, 10, -4 }, { 11342, 10, -4 }, { -1693, 10, -4 }, { -2871, 10, -4 }, { -12733, 10, -4 }, { -2134, 10, -3 }, { -3748, 10, -4 }, { 735, 10, -3 }, { 321, 10, -3 }, { -312, 10, -4 }, { 17627, 10, -4 }, { -1173, 10, -3 }, { -1634, 10, -3 }, { 2185, 10, -4 }, { 9953, 10, -4 }, { 18937, 10, -4 }, { 18554, 10, -4 }, { -12755, 10, -4 }, { -5798, 10, -4 }, { 26116, 10, -4 }, { -30716, 10, -4 }, { -24045, 10, -4 }, { -6888, 10, -4 }, { 24683, 10, -4 }, { -17199, 10, -4 }, { -6993, 10, -4 }, { -14471, 10, -4 }, { -23752, 10, -4 }, { 1206, 10, -3 }, { 741, 10, -3 }, { 10945, 10, -4 }, { 26935, 10, -4 }, { 25809, 10, -4 }, { 11764, 10, -4 }, { -18971, 10, -4 }, { -6599, 10, -4 }, { 19276, 10, -4 }, { 33309, 10, -4 }, { 31606, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "003D37E800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 737164, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35549, 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 { "10165383 225 17982182407131274056", "10319926 262 17895458260239386336", "10366900 7 18409445873426336343", "11582403 64 16965408865635442940", "11640471 11 16199868504659704648", "12160290 23 17604410930691043911", "12236239 1 15985104089899371510", "12293681 4 17697321711515931896", "12549972 3 18264193734498028032", "12553582 1 17167868603573950939", "12633257 1 18202566198203870746", "12788726 201 16443347559676572497", "13083527 12 17035283121970797003", "13134695 92 17988638546198739228", "13140716 1 17532111534379040795", "13583140 156 17917439730740096123", "14081887 123 17895179031039993433", "14178342 30 17531234011808524449", "15295992 7 18268976631464317672", "15342168 16 17772184473074914400", "15806764 133 18341051830831615900", "15842332 3 16343409708916067276", "16752209 62 17095518483545019407", "16945 1 17530969064393580599", "18222031 100 17823143487628439915", "18785283 64 18199466744013561408", "19049666 15 18263921038371107830", "20510252 161 18040437655316249453", "20511986 3 15430027786130352062", "20600515 1 17242168178665874353", "20739085 24 16988015886039298950", "21033648 29 18410846664098748721", "21041028 32 17845946113168526288", "21792961 116 18268718208632145902", "22112679 90 16009023947928126598", "22122407 14 17488763241093314313", "23175994 123 18130232541037506678", "23419403 2 18413387631138680728", "23557571 272 18113617876242609533", "23559900 14 17894915126516118854", "23598288 3 15069730886534970605", "2838139 119 17559963113489445857", "31174 14 18201726167003696194", "3286 77 18271821115316225875", "38570 142 16986326134257339880", "4409770 3 14390905459967245190", "474 4 17489017296935418634", "513202 73 16769322920290662806", "602551 16 17749391446923195754", "6049 1 18409448072454840676", "621550 5 18265640739165971350", "633830 44 16987722471000803032", "77492 1 16128649743678523414", "81228 2 17676776387984755213" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43194, 10, -2 }, { 841, 10, -2 }, { 26, 10, -1 }, { 233, 10, -2 }, { 14, 10, -2 }, { 209, 10, -2 }, { 3, 10, -2 }, { -185, 10, -2 }, { -202, 10, -2 }, { -198, 10, -2 }, { -69, 10, -2 }, { 13, 10, -1 }, { 134, 10, -2 }, { 407, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 932333, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2368, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 11, 14, 16, 5, 12, 6, 10, 15, 13, 7, 8, 1, 9, 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 { "29", "1 -0.57", "10 0.18", "11 0.1", "12 -0.15", "13 -0.15", "14 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.37", "2 -0.48", "20 -0.15", "21 -0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.63", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "4 -0.87", "5 0.12", "6 0.36", "7 0.63", "8 0.3", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "7", "1 1 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 2 3 5 6 7 10 rings", "6 5 10 12 13 17 18 rings", "6 9 11 14 16 20 21 rings" } } }, count { heavy-atom 22, 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 3 } } }