PC-Compounds ::= { { id { id cid 12004872 }, 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 }, element { o, o, o, o, n, n, 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 }, charge { { aid 3, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 14, 21, 8, 8, 11, 13, 14, 13, 16, 19, 21, 39, 23, 10, 11, 28, 29, 12, 30, 31, 32, 33, 13, 34, 35, 15, 16, 17, 18, 19, 36, 20, 37, 20, 38, 22, 23, 24, 25, 26, 40, 27, 41, 27, 42, 43 }, order { double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -28365, 10, -4 }, { 27472, 10, -4 }, { 497, 10, -2 }, { 31799, 10, -4 }, { -4445, 10, -3 }, { -37588, 10, -4 }, { 16115, 10, -4 }, { 42765, 10, -4 }, { -69107, 10, -4 }, { -7123, 10, -3 }, { -55187, 10, -4 }, { -61222, 10, -4 }, { -46869, 10, -4 }, { -31362, 10, -4 }, { -20663, 10, -4 }, { -24238, 10, -4 }, { -724, 10, -3 }, { -14147, 10, -4 }, { 2705, 10, -4 }, { -739, 10, -4 }, { 27371, 10, -4 }, { 40416, 10, -4 }, { 47505, 10, -4 }, { 45034, 10, -4 }, { 59709, 10, -4 }, { 57239, 10, -4 }, { 64577, 10, -4 }, { -76604, 10, -4 }, { -70266, 10, -4 }, { -69973, 10, -4 }, { -81426, 10, -4 }, { -54696, 10, -4 }, { -53029, 10, -4 }, { -61723, 10, -4 }, { -638, 10, -2 }, { -4496, 10, -4 }, { -16697, 10, -4 }, { 6363, 10, -4 }, { 17836, 10, -4 }, { 39377, 10, -4 }, { 65728, 10, -4 }, { 61029, 10, -4 }, { 74079, 10, -4 } }, y { { -24465, 10, -4 }, { 19667, 10, -4 }, { -405, 10, -4 }, { 8123, 10, -4 }, { -7537, 10, -4 }, { 15051, 10, -4 }, { -732, 10, -4 }, { 2094, 10, -4 }, { -1233, 10, -3 }, { 1483, 10, -4 }, { -17164, 10, -4 }, { 11022, 10, -4 }, { 6103, 10, -4 }, { -12649, 10, -4 }, { -2624, 10, -4 }, { 10833, 10, -4 }, { -6541, 10, -4 }, { 20393, 10, -4 }, { 3094, 10, -4 }, { 16548, 10, -4 }, { 7465, 10, -4 }, { 354, 10, -4 }, { -2051, 10, -4 }, { -3674, 10, -4 }, { -8757, 10, -4 }, { -10379, 10, -4 }, { -12921, 10, -4 }, { -19317, 10, -4 }, { -12006, 10, -4 }, { 1205, 10, -4 }, { 4938, 10, -4 }, { -19495, 10, -4 }, { -26496, 10, -4 }, { 2072, 10, -3 }, { 12832, 10, -4 }, { -17027, 10, -4 }, { 30929, 10, -4 }, { 24595, 10, -4 }, { -10731, 10, -4 }, { -1731, 10, -4 }, { -10931, 10, -4 }, { -13622, 10, -4 }, { -18143, 10, -4 } }, z { { 1981, 10, -4 }, { -6696, 10, -4 }, { 28557, 10, -4 }, { 19136, 10, -4 }, { 538, 10, -4 }, { -1984, 10, -4 }, { -3934, 10, -4 }, { 1842, 10, -3 }, { -432, 10, -4 }, { 5416, 10, -4 }, { 3176, 10, -4 }, { -761, 10, -4 }, { -537, 10, -4 }, { 489, 10, -4 }, { -1311, 10, -4 }, { -2399, 10, -4 }, { -1809, 10, -4 }, { -4018, 10, -4 }, { -3427, 10, -4 }, { -4528, 10, -4 }, { -5485, 10, -4 }, { -5935, 10, -4 }, { 566, 10, -3 }, { -18317, 10, -4 }, { 4856, 10, -4 }, { -19121, 10, -4 }, { -7535, 10, -4 }, { 3436, 10, -4 }, { -11334, 10, -4 }, { 16308, 10, -4 }, { 3388, 10, -4 }, { 13891, 10, -4 }, { -216, 10, -3 }, { 4327, 10, -4 }, { -11275, 10, -4 }, { -943, 10, -4 }, { -49, 10, -2 }, { -5797, 10, -4 }, { -3096, 10, -4 }, { -27383, 10, -4 }, { 13643, 10, -4 }, { -2877, 10, -3 }, { -8167, 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 "00B72E0800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 909135, 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 { 50887, 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 17385446509486107147", "10319926 262 18343300357927440969", "11524674 6 17489871535987771847", "11545043 162 18130788928112166216", "11963148 33 18335136496866446875", "12166972 35 17603874420293079229", "12236239 1 17530687601737250077", "12616971 3 14836400324269859132", "12788726 201 17822291219544842600", "13533116 47 16515680027067813176", "13685833 64 18343588425831775932", "13782708 43 17989487433146646743", "13862211 1 18408323311331412599", "13914758 101 16271654386592743563", "14294032 229 17897730856064232013", "14840074 17 16298107587958343183", "15131766 46 15409460373324592128", "15183329 4 17894911832655971791", "15348495 7 17489302035718320451", "15419008 47 17917992750455258256", "15475509 35 18270391682536169050", "15537594 2 17312821580459652178", "18222031 100 18186240636484959044", "18681886 176 18334018311416063756", "21033648 29 17560503016162663368", "21130935 74 17846501448034525639", "21150785 3 14418138434968881267", "21267235 1 18334867129902371991", "21792934 111 17632297857318763281", "220451 1 16877946048919895323", "22956985 138 17681826307448130402", "23035841 295 18334300855522937805", "23081809 10 16950282880098609461", "23198884 109 14707208812498167469", "23516275 137 16444201798285106985", "23522609 53 17387156194238636413", "23559900 14 18411421751740739148", "23569914 152 12978323491588647955", "3004659 81 18187088372781920948", "335352 9 18408045118020959301", "3383291 50 18410856607761065451", "3411729 13 18264767856622247948", "351380 3 17749107785897704618", "397830 11 17345745425535501851", "4073 2 17533226494793404760", "4340502 62 15698005127964944509", "5104073 3 18336833116928321489", "559249 180 18334295358096804191", "59682541 52 14923936847514622402", "59755656 215 18411704253067044550", "6138700 20 18407764725091345647", "86090 222 17631476513163397550" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51225, 10, -2 }, { 1928, 10, -2 }, { 18, 10, -1 }, { 144, 10, -2 }, { 524, 10, -2 }, { 2, 10, -2 }, { -77, 10, -2 }, { -66, 10, -1 }, { -84, 10, -2 }, { 158, 10, -2 }, { 21, 10, -2 }, { -367, 10, -2 }, { -2, 10, -2 }, { 89, 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 { 1135511, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2684, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 10, 7, 5, 3, 8, 11, 6, 4, 2, 9 } } } } }, 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", "11 0.3", "12 0.06", "13 0.45", "14 0.54", "15 0.09", "16 0.18", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.57", "20 -0.15", "21 0.54", "22 0.09", "23 0.13", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.52", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.52", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.42", "6 -0.63", "7 -0.55", "8 0.91" } }, { 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 { 48, 10, -1 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 7 donor", "6 15 16 17 18 19 20 rings", "6 22 23 24 25 26 27 rings", "6 5 6 13 14 15 16 rings", "6 5 9 10 11 12 13 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 2 } } }