PC-Compounds ::= { { id { id cid 69816285 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 13, 9, 12, 13, 19, 34, 5, 8, 10, 11, 12, 7, 13, 23, 24, 14, 15, 9, 25, 17, 16, 26, 18, 27, 28, 20, 29, 21, 30, 18, 31, 19, 32, 33, 35, 22, 36, 22, 37, 38 }, order { double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 17, ltop 9, lbottom 32, right 19, rtop 3, rbottom 35, 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, 37, 38 }, conformers { { x { { 26839, 10, -4 }, { -23188, 10, -4 }, { 15157, 10, -4 }, { -44908, 10, -4 }, { -46863, 10, -4 }, { 3882, 10, -3 }, { 49578, 10, -4 }, { -32041, 10, -4 }, { -21696, 10, -4 }, { -55911, 10, -4 }, { -59702, 10, -4 }, { -35692, 10, -4 }, { 2653, 10, -3 }, { 4972, 10, -3 }, { 59401, 10, -4 }, { -68626, 10, -4 }, { -8206, 10, -4 }, { -70516, 10, -4 }, { 2739, 10, -4 }, { 59687, 10, -4 }, { 69367, 10, -4 }, { 6951, 10, -3 }, { 42683, 10, -4 }, { 36257, 10, -4 }, { -30263, 10, -4 }, { -54671, 10, -4 }, { -61354, 10, -4 }, { -36502, 10, -4 }, { 42107, 10, -4 }, { 59389, 10, -4 }, { -77059, 10, -4 }, { -7025, 10, -4 }, { -80419, 10, -4 }, { 15961, 10, -4 }, { 2124, 10, -4 }, { 59795, 10, -4 }, { 77014, 10, -4 }, { 77269, 10, -4 } }, y { { 18846, 10, -4 }, { 10734, 10, -4 }, { 734, 10, -4 }, { -6289, 10, -4 }, { 55, 10, -2 }, { 213, 10, -3 }, { -1339, 10, -4 }, { -9352, 10, -4 }, { -63, 10, -3 }, { -14607, 10, -4 }, { 8753, 10, -4 }, { 13517, 10, -4 }, { 8368, 10, -4 }, { -13922, 10, -4 }, { 8032, 10, -4 }, { -11275, 10, -4 }, { -3514, 10, -4 }, { 378, 10, -4 }, { 4011, 10, -4 }, { -17134, 10, -4 }, { 4822, 10, -4 }, { -7763, 10, -4 }, { 9319, 10, -4 }, { -6806, 10, -4 }, { -18378, 10, -4 }, { -23757, 10, -4 }, { 17812, 10, -4 }, { 22733, 10, -4 }, { -21298, 10, -4 }, { 17875, 10, -4 }, { -17787, 10, -4 }, { -12608, 10, -4 }, { 2946, 10, -4 }, { -7824, 10, -4 }, { 13158, 10, -4 }, { -2693, 10, -3 }, { 1212, 10, -3 }, { -10262, 10, -4 } }, z { { 1438, 10, -4 }, { -3582, 10, -4 }, { 10263, 10, -4 }, { 2005, 10, -4 }, { -5482, 10, -4 }, { 14202, 10, -4 }, { 4251, 10, -4 }, { 6582, 10, -4 }, { 3553, 10, -4 }, { 4652, 10, -4 }, { -10167, 10, -4 }, { -7913, 10, -4 }, { 7848, 10, -4 }, { -1768, 10, -4 }, { 1053, 10, -4 }, { -51, 10, -4 }, { 816, 10, -3 }, { -7443, 10, -4 }, { 5726, 10, -4 }, { -10983, 10, -4 }, { -8162, 10, -4 }, { -14181, 10, -4 }, { 21543, 10, -4 }, { 20021, 10, -4 }, { 12374, 10, -4 }, { 10405, 10, -4 }, { -15953, 10, -4 }, { -13613, 10, -4 }, { 631, 10, -4 }, { 566, 10, -3 }, { 2061, 10, -4 }, { 14026, 10, -4 }, { -11091, 10, -4 }, { 15694, 10, -4 }, { -76, 10, -4 }, { -15673, 10, -4 }, { -10656, 10, -4 }, { -21357, 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 "04294FDD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 584919, 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 { 30474, 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 { "10299344 5 15123792894536753732", "10638233 991 15791735208482529655", "106641 1 13973957698343577218", "10968037 39 17531242868843348763", "11315181 36 18408605877441053401", "11524674 6 17132113576508354511", "11719270 70 11815901167125199804", "12166972 35 17489586783502517360", "12236239 1 16515678935945484393", "125118 31 10809336724532809686", "12516196 113 18413669123785942592", "12616971 3 14836116684745682793", "13533116 47 16988559122197950050", "13668630 136 17846780714986310086", "13685833 64 17703792514013475010", "13914758 101 16702024137052211553", "14528608 73 17385724695066203072", "14933364 13 18260828211257723073", "15183329 4 18334858286174384584", "15348495 7 10159681504937930422", "15352257 5 17989205970933778607", "155225 6 10810788127928487718", "15575132 122 15792003446776384767", "1577012 14 17022896827130701841", "17093844 174 10375875178421592135", "18927931 339 18113898291312249579", "21150785 3 17458065979761882750", "21267235 1 18041281063151346683", "21315759 40 16988560247495322413", "21365058 113 18342458170454607745", "21792934 111 11312057652221051387", "220451 1 17603298242177456819", "22061861 79 18202562869651071702", "221357 26 18409445886696691424", "2215653 11 18343301466171454018", "22224240 67 10809343343203831617", "2297311 6 18408040710989082089", "2303208 19 18343864437251571947", "23081809 10 16732974302204184481", "23522609 53 17241337841186983652", "23559900 14 18262231222475817265", "28498 318 17560803212817108969", "29717793 49 18413389843521539880", "300161 21 11025795401270895161", "3004659 81 18259701220371431392", "335352 9 17967805060690925941", "34797466 226 18336267920511681988", "351380 3 16343703218907956194", "4073 2 16226049993983213315", "4340502 62 9943809989084438808", "437815 12 18413108372597469801", "445580 37 18040996203260807221", "46194498 28 18408040732648853668", "465052 167 17132119027090306156", "559249 180 14045740431190096089", "59755656 215 18409165493603333419", "636775 8 17458917045656317819", "6438161 24 18336821993300881546" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43692, 10, -2 }, { 234, 10, -1 }, { 147, 10, -2 }, { 117, 10, -2 }, { 55, 10, -1 }, { 1, 10, -1 }, { 6, 10, -2 }, { 48, 10, -1 }, { 814, 10, -2 }, { 26, 10, -2 }, { 2, 10, -1 }, { 94, 10, -2 }, { 4, 10, -2 }, { 182, 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 { 950397, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2362, 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, 4, 6, 20, 11, 3, 17, 5, 18, 13, 12, 19, 2, 10, 14, 7, 16, 9, 8, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.16", "13 0.57", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.18", "18 -0.15", "19 -0.04", "2 -0.62", "20 -0.15", "21 -0.15", "22 -0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.54", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "6 0.2", "7 -0.14", "8 -0.15", "9 0.34" } }, { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "6 2 4 5 8 9 12 rings", "6 4 5 10 11 16 18 rings", "6 7 14 15 20 21 22 rings" } } }, count { heavy-atom 22, 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 5 } } }