PC-Compounds ::= { { id { id cid 51361189 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 18, 18, 18, 19, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27 }, aid2 { 14, 24, 15, 24, 21, 27, 22, 27, 17, 20, 9, 10, 29, 12, 20, 31, 17, 33, 11, 12, 13, 16, 17, 14, 28, 15, 19, 19, 30, 20, 23, 25, 32, 22, 23, 26, 34, 35, 36, 26, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 29852, 10, -4 }, { 438, 10, -2 }, { -38309, 10, -4 }, { -56023, 10, -4 }, { -193, 10, -3 }, { -16982, 10, -4 }, { 29278, 10, -4 }, { -2696, 10, -4 }, { 21395, 10, -4 }, { 21447, 10, -4 }, { 27482, 10, -4 }, { 8452, 10, -4 }, { 25107, 10, -4 }, { 31011, 10, -4 }, { 38977, 10, -4 }, { 35622, 10, -4 }, { 8142, 10, -4 }, { -25998, 10, -4 }, { 4148, 10, -3 }, { -14914, 10, -4 }, { -36571, 10, -4 }, { -46686, 10, -4 }, { -26067, 10, -4 }, { 37977, 10, -4 }, { -36334, 10, -4 }, { -46856, 10, -4 }, { -50654, 10, -4 }, { 18901, 10, -4 }, { 38963, 10, -4 }, { 37448, 10, -4 }, { -1349, 10, -4 }, { 47757, 10, -4 }, { 25378, 10, -4 }, { -18416, 10, -4 }, { 31755, 10, -4 }, { 46052, 10, -4 }, { -3628, 10, -3 }, { -54838, 10, -4 }, { -48872, 10, -4 }, { -58059, 10, -4 } }, y { { 30628, 10, -4 }, { 33232, 10, -4 }, { 2346, 10, -3 }, { 20726, 10, -4 }, { -41415, 10, -4 }, { -28602, 10, -4 }, { -27904, 10, -4 }, { -12457, 10, -4 }, { -3883, 10, -3 }, { -16819, 10, -4 }, { -3785, 10, -4 }, { -20035, 10, -4 }, { 7013, 10, -4 }, { 19081, 10, -4 }, { 20568, 10, -4 }, { -2265, 10, -4 }, { -34717, 10, -4 }, { -7265, 10, -4 }, { 10067, 10, -4 }, { -17152, 10, -4 }, { 12424, 10, -4 }, { 10865, 10, -4 }, { 3514, 10, -4 }, { 39551, 10, -4 }, { -8858, 10, -4 }, { 308, 10, -4 }, { 28668, 10, -4 }, { 6063, 10, -4 }, { -28591, 10, -4 }, { -10664, 10, -4 }, { -2406, 10, -4 }, { 11282, 10, -4 }, { -47996, 10, -4 }, { 498, 10, -3 }, { 47937, 10, -4 }, { 43449, 10, -4 }, { -17214, 10, -4 }, { -877, 10, -4 }, { 38835, 10, -4 }, { 29098, 10, -4 } }, z { { -11656, 10, -4 }, { 7822, 10, -4 }, { -12672, 10, -4 }, { 3436, 10, -4 }, { -7186, 10, -4 }, { 6621, 10, -4 }, { -4112, 10, -4 }, { -2163, 10, -4 }, { -5971, 10, -4 }, { -2057, 10, -4 }, { 85, 10, -3 }, { -3097, 10, -4 }, { -769, 10, -3 }, { -4548, 10, -4 }, { 6574, 10, -4 }, { 12213, 10, -4 }, { -5696, 10, -4 }, { 3163, 10, -4 }, { 15168, 10, -4 }, { 2676, 10, -4 }, { -4899, 10, -4 }, { 4299, 10, -4 }, { -5723, 10, -4 }, { -3759, 10, -4 }, { 12562, 10, -4 }, { 13183, 10, -4 }, { -7338, 10, -4 }, { -16543, 10, -4 }, { -1331, 10, -4 }, { 18883, 10, -4 }, { -2821, 10, -4 }, { 23922, 10, -4 }, { -751, 10, -3 }, { -13265, 10, -4 }, { -425, 10, -4 }, { -10063, 10, -4 }, { 19519, 10, -4 }, { 20422, 10, -4 }, { -3652, 10, -4 }, { -15408, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB5A500000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 967186, 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 { 72987, 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 { "10483366 6 18265917782675345828", "10670039 82 18050015690379929028", "10838868 217 18193244500401747696", "10937287 8 18341331205468767038", "11456790 92 17394458996557928657", "12100795 323 18334571382137849109", "12107183 9 18337375150691399304", "12422481 6 18188750817811204608", "12633257 1 17968079924594804648", "12769317 202 18272364252564204096", "12788726 201 17766265858002079630", "12925494 130 17975696087687263881", "12978246 48 18264208178426207929", "13402501 40 18045221544240292791", "13965767 371 18187075187627857132", "14251764 38 18335695048967425111", "14468879 13 18261682557604364603", "14848178 96 18343584027463641521", "14932701 244 16769263868299551717", "14950920 106 17096354206665786240", "15081414 286 18126013667535067926", "151778 21 18410859875439269552", "16988056 13 18124034529450965396", "1768 85 18338811005223712113", "19246450 95 17972845165504306464", "1979834 28 18334583429806230117", "20715895 44 18338227151189967281", "21133410 127 18113340820698862956", "21388113 180 18408601457323924937", "21475661 188 18262514793280211811", "21860390 5 17984705519395785750", "22122407 14 17769674001294788561", "23559900 14 18266743476393736667", "3459 39 17985531480863119840", "469060 322 17617397506987434307", "474 4 18341327803949776523", "5048184 11 18268995456479698428", "5081480 168 17770805436485449710", "5252454 2 18129952302615745291", "57124632 79 18412824681491006882", "6201320 77 15505429970719439352", "6371009 1 18123730204910915452", "653340 110 17764299944260080504", "7399639 24 18264223554999848075", "7808743 9 17979358886956436112", "7970288 3 7890153702353316248", "9981440 41 18338794632138486459" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50549, 10, -2 }, { 1141, 10, -2 }, { 537, 10, -2 }, { 116, 10, -2 }, { 881, 10, -2 }, { 147, 10, -2 }, { 23, 10, -2 }, { -1227, 10, -2 }, { 216, 10, -2 }, { -391, 10, -2 }, { -165, 10, -2 }, { -2, 10, -2 }, { -26, 10, -2 }, { 136, 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 { 1151738, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2623, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 9, 22, 19, 36, 4, 30, 16, 11, 29, 8, 23, 28, 17, 38, 20, 21, 39, 31, 34, 15, 12, 6, 3, 14, 24, 2, 18, 35, 10, 27, 7, 32, 33, 37, 13, 1, 25, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.36", "10 0.07", "11 0.03", "12 0.12", "13 -0.15", "14 0.08", "15 0.08", "16 -0.15", "17 0.62", "18 0.09", "19 -0.15", "2 -0.36", "20 0.54", "21 0.08", "22 0.08", "23 -0.15", "24 0.56", "25 -0.15", "26 -0.15", "27 0.56", "28 0.15", "29 0.4", "3 -0.36", "30 0.15", "31 0.37", "32 0.15", "33 0.37", "34 0.15", "37 0.15", "38 0.15", "4 -0.36", "5 -0.57", "6 -0.57", "7 -0.52", "8 -0.54", "9 -0.41" } }, { 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 { 52, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 donor", "5 1 2 14 15 24 rings", "5 3 4 21 22 27 rings", "5 7 9 10 12 17 rings", "6 11 13 14 15 16 19 rings", "6 18 21 22 23 25 26 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 10 } } }