PC-Compounds ::= { { id { id cid 107778 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { o, o, o, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 15, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 6, 10, 16, 56, 21, 59, 5, 6, 7, 29, 8, 9, 30, 12, 13, 14, 31, 32, 11, 33, 34, 10, 16, 18, 14, 21, 35, 36, 37, 38, 39, 40, 41, 17, 20, 22, 23, 19, 18, 19, 42, 43, 24, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 25, 54, 55, 26, 57, 58, 27, 60, 61, 28, 62, 63, 64, 65, 66 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 9, bottom 8, below 30, parity counterclockwise, type tetrahedral } }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -12579, 10, -4 }, { -8293, 10, -4 }, { -43611, 10, -4 }, { -30206, 10, -4 }, { -25342, 10, -4 }, { -2684, 10, -3 }, { -45056, 10, -4 }, { -26713, 10, -4 }, { -11332, 10, -4 }, { -5943, 10, -4 }, { -39837, 10, -4 }, { -30523, 10, -4 }, { -33727, 10, -4 }, { -48135, 10, -4 }, { 28501, 10, -4 }, { -358, 10, -3 }, { 14695, 10, -4 }, { 7061, 10, -4 }, { 9343, 10, -4 }, { 39412, 10, -4 }, { -43116, 10, -4 }, { 3338, 10, -3 }, { 29379, 10, -4 }, { 40605, 10, -4 }, { 51571, 10, -4 }, { 52647, 10, -4 }, { 63666, 10, -4 }, { 64576, 10, -4 }, { -24458, 10, -4 }, { -31813, 10, -4 }, { -47807, 10, -4 }, { -51532, 10, -4 }, { -26036, 10, -4 }, { -1853, 10, -3 }, { -4133, 10, -3 }, { -26859, 10, -4 }, { -25756, 10, -4 }, { -31144, 10, -4 }, { -30418, 10, -4 }, { -44621, 10, -4 }, { -57616, 10, -4 }, { 10746, 10, -4 }, { 15116, 10, -4 }, { 49202, 10, -4 }, { 37321, 10, -4 }, { -52714, 10, -4 }, { -35387, 10, -4 }, { 33071, 10, -4 }, { 27225, 10, -4 }, { 43716, 10, -4 }, { 27456, 10, -4 }, { 22035, 10, -4 }, { 39319, 10, -4 }, { 42812, 10, -4 }, { 31038, 10, -4 }, { -1433, 10, -4 }, { 49582, 10, -4 }, { 61206, 10, -4 }, { -5072, 10, -3 }, { 43039, 10, -4 }, { 54728, 10, -4 }, { 7332, 10, -3 }, { 61705, 10, -4 }, { 5517, 10, -3 }, { 66831, 10, -4 }, { 72518, 10, -4 } }, y { { 18552, 10, -4 }, { -6543, 10, -4 }, { -34609, 10, -4 }, { 1947, 10, -4 }, { -6, 10, -2 }, { 1638, 10, -3 }, { -1937, 10, -4 }, { -15657, 10, -4 }, { 4823, 10, -4 }, { 13927, 10, -4 }, { -21682, 10, -4 }, { 18375, 10, -4 }, { 27463, 10, -4 }, { -15274, 10, -4 }, { 20382, 10, -4 }, { 1294, 10, -4 }, { 15031, 10, -4 }, { 18844, 10, -4 }, { 6313, 10, -4 }, { 9002, 10, -4 }, { -35234, 10, -4 }, { 30235, 10, -4 }, { 28723, 10, -4 }, { 61, 10, -4 }, { -10584, 10, -4 }, { -19684, 10, -4 }, { -30134, 10, -4 }, { -39412, 10, -4 }, { -4819, 10, -4 }, { 4945, 10, -4 }, { -2385, 10, -4 }, { 5525, 10, -4 }, { -17095, 10, -4 }, { -21352, 10, -4 }, { 18007, 10, -4 }, { 28045, 10, -4 }, { 10744, 10, -4 }, { 26999, 10, -4 }, { 3734, 10, -3 }, { 27069, 10, -4 }, { -19818, 10, -4 }, { 25747, 10, -4 }, { 3439, 10, -4 }, { 13594, 10, -4 }, { 2654, 10, -4 }, { -39054, 10, -4 }, { -42436, 10, -4 }, { 25733, 10, -4 }, { 39311, 10, -4 }, { 33422, 10, -4 }, { 22572, 10, -4 }, { 36866, 10, -4 }, { 33173, 10, -4 }, { 6143, 10, -4 }, { -4948, 10, -4 }, { -7713, 10, -4 }, { -16715, 10, -4 }, { -5612, 10, -4 }, { -28441, 10, -4 }, { -24699, 10, -4 }, { -13625, 10, -4 }, { -2515, 10, -3 }, { -36093, 10, -4 }, { -44805, 10, -4 }, { -33803, 10, -4 }, { -46791, 10, -4 } }, z { { 15488, 10, -4 }, { -26036, 10, -4 }, { -2147, 10, -3 }, { 11495, 10, -4 }, { -292, 10, -3 }, { 16026, 10, -4 }, { 12765, 10, -4 }, { -6199, 10, -4 }, { -4754, 10, -4 }, { 4441, 10, -4 }, { -1792, 10, -4 }, { 30831, 10, -4 }, { 7876, 10, -4 }, { 6606, 10, -4 }, { -9918, 10, -4 }, { -15925, 10, -4 }, { -8176, 10, -4 }, { 2824, 10, -4 }, { -17595, 10, -4 }, { -11118, 10, -4 }, { -7342, 10, -4 }, { 1264, 10, -4 }, { -23141, 10, -4 }, { 1325, 10, -4 }, { 73, 10, -4 }, { 12332, 10, -4 }, { 10514, 10, -4 }, { 22524, 10, -4 }, { 1804, 10, -3 }, { -9873, 10, -4 }, { 23363, 10, -4 }, { 8044, 10, -4 }, { -17011, 10, -4 }, { -1605, 10, -4 }, { 32503, 10, -4 }, { 34482, 10, -4 }, { 37091, 10, -4 }, { -2747, 10, -4 }, { 11306, 10, -4 }, { 8781, 10, -4 }, { 9364, 10, -4 }, { 10344, 10, -4 }, { -26344, 10, -4 }, { -13049, 10, -4 }, { -1982, 10, -3 }, { -3708, 10, -4 }, { -4473, 10, -4 }, { 11237, 10, -4 }, { 1505, 10, -4 }, { -543, 10, -4 }, { -32001, 10, -4 }, { -2312, 10, -3 }, { -24392, 10, -4 }, { 10157, 10, -4 }, { 3204, 10, -4 }, { -32825, 10, -4 }, { -8806, 10, -4 }, { -1603, 10, -4 }, { -23923, 10, -4 }, { 14004, 10, -4 }, { 21233, 10, -4 }, { 9065, 10, -4 }, { 1525, 10, -4 }, { 24039, 10, -4 }, { 31651, 10, -4 }, { 21021, 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 "0001A50200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 767109, 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 { 61344, 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 { "10305334 12 18195807366799336210", "10319926 262 17488755471518762238", "10622 236 18410002273581583094", "10928967 22 18042123151319440514", "11112241 14 13470683724400497099", "11135926 11 17314534659195582748", "12107183 9 18191595146538277392", "12788726 201 17914913159850109607", "12839892 36 17846228773187023655", "13103583 49 18269280071610246240", "13140716 1 17414749521021900725", "13383661 66 16665174219205852875", "13533116 47 18261961854763740816", "13726171 33 17344378719724363752", "14950920 106 18058996303961155538", "15131766 46 11239991226933895195", "15250474 111 18339930414875794518", "15475509 8 15574995031583122077", "16728300 4 18410573955488321275", "17780758 139 18198895925637732418", "1813 80 18115323159407468548", "19246450 95 17834964070502697232", "19319366 153 17690839382116827204", "20775530 9 17386847197991836850", "21033648 29 15984828086541989872", "21049683 118 16195406446193515739", "21401589 2 14045441333783280346", "22182313 1 16628869247210350717", "25019877 29 13634308827204080711", "2748736 6 11383243312179672962", "2838139 119 12031783635662234930", "3886686 26 17841442427278033626", "46194498 28 14708366645555460038", "474113 269 18271232890240384535", "484985 159 18191853548744737590", "5104073 3 17845666961420995937", "56633871 153 18120936110206284682", "6058803 2 18338815492763448724", "6201460 15 18337101397481778962", "6700243 42 13623830318367286770", "7970288 3 18188484654535686170", "9981440 41 16629681700487631409" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55862, 10, -2 }, { 1333, 10, -2 }, { 456, 10, -2 }, { 241, 10, -2 }, { 1536, 10, -2 }, { 311, 10, -2 }, { -21, 10, -2 }, { 1539, 10, -2 }, { -549, 10, -2 }, { 327, 10, -2 }, { -27, 10, -2 }, { -87, 10, -2 }, { -5, 10, -2 }, { -681, 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 { 1160969, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3184, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 16, 26, 27, 22, 15, 12, 20, 1, 21, 18, 24, 19, 13, 10, 17, 11, 4, 25, 6, 3, 8, 5, 7, 9, 23, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.36", "10 0.08", "11 -0.28", "14 -0.29", "15 0.14", "16 0.08", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.53", "21 0.42", "3 -0.68", "41 0.15", "42 0.15", "43 0.15", "5 0.14", "56 0.45", "59 0.4", "6 0.28", "7 0.14", "8 0.14", "9 -0.14" } }, { 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 { 78, 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 { "12", "1 1 acceptor", "1 2 donor", "1 28 hydrophobe", "1 3 acceptor", "1 3 donor", "3 15 20 24 hydrophobe", "3 15 22 23 hydrophobe", "3 25 26 27 hydrophobe", "3 6 12 13 hydrophobe", "6 1 4 5 6 9 10 rings", "6 4 5 7 8 11 14 rings", "6 9 10 16 17 18 19 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }