PC-Compounds ::= { { id { id cid 15051720 }, 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 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 11, 15, 15, 42, 21, 28, 20, 22, 29, 27, 31, 27, 32, 28, 29, 13, 14, 20, 16, 19, 28, 49, 50, 14, 15, 35, 16, 36, 17, 37, 38, 18, 21, 39, 19, 22, 23, 24, 40, 41, 26, 25, 43, 44, 45, 46, 26, 27, 47, 48, 30, 51, 52, 53, 33, 54, 55, 34, 56, 57, 58, 59, 60, 61, 62, 63 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 13, above 10, top 14, bottom 15, below 35, parity any, type tetrahedral }, tetrahedral { center 14, above 10, top 13, bottom 16, below 36, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 2, bottom 13, below 17, parity any, type tetrahedral }, tetrahedral { center 17, above 15, top 18, bottom 21, below 39, parity any, 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 }, conformers { { x { { -11793, 10, -4 }, { -3279, 10, -3 }, { -34483, 10, -4 }, { -37688, 10, -4 }, { 4222, 10, -4 }, { 44494, 10, -4 }, { 49948, 10, -4 }, { -39703, 10, -4 }, { 1025, 10, -3 }, { -27016, 10, -4 }, { -87, 10, -4 }, { -55769, 10, -4 }, { -22631, 10, -4 }, { -13623, 10, -4 }, { -20192, 10, -4 }, { -2279, 10, -4 }, { -13292, 10, -4 }, { 1494, 10, -4 }, { 7631, 10, -4 }, { -36848, 10, -4 }, { -21025, 10, -4 }, { 9219, 10, -4 }, { 21137, 10, -4 }, { -46923, 10, -4 }, { 28613, 10, -4 }, { 22681, 10, -4 }, { 42997, 10, -4 }, { -43015, 10, -4 }, { 5348, 10, -4 }, { -409, 10, -4 }, { 37648, 10, -4 }, { 63867, 10, -4 }, { 39788, 10, -4 }, { 70229, 10, -4 }, { -27641, 10, -4 }, { -1173, 10, -3 }, { 6718, 10, -4 }, { -4757, 10, -4 }, { -13536, 10, -4 }, { -17507, 10, -4 }, { -20347, 10, -4 }, { -38358, 10, -4 }, { 25842, 10, -4 }, { -44764, 10, -4 }, { -56869, 10, -4 }, { -46738, 10, -4 }, { 28517, 10, -4 }, { 47466, 10, -4 }, { -63335, 10, -4 }, { -58019, 10, -4 }, { -11182, 10, -4 }, { 1391, 10, -4 }, { 4486, 10, -4 }, { 41558, 10, -4 }, { 26877, 10, -4 }, { 68454, 10, -4 }, { 65485, 10, -4 }, { 3472, 10, -3 }, { 50466, 10, -4 }, { 35993, 10, -4 }, { 80972, 10, -4 }, { 68671, 10, -4 }, { 65649, 10, -4 } }, y { { 10158, 10, -4 }, { 814, 10, -4 }, { -17155, 10, -4 }, { 3527, 10, -3 }, { -28421, 10, -4 }, { 12642, 10, -4 }, { 1768, 10, -4 }, { -27556, 10, -4 }, { -36894, 10, -4 }, { 27562, 10, -4 }, { 14636, 10, -4 }, { -23897, 10, -4 }, { 14377, 10, -4 }, { 2615, 10, -3 }, { 4362, 10, -4 }, { 27552, 10, -4 }, { -888, 10, -3 }, { -6721, 10, -4 }, { 5247, 10, -4 }, { 34304, 10, -4 }, { -15891, 10, -4 }, { -16309, 10, -4 }, { 7596, 10, -4 }, { 40707, 10, -4 }, { -1939, 10, -4 }, { -13894, 10, -4 }, { 607, 10, -4 }, { -23248, 10, -4 }, { -38359, 10, -4 }, { -51259, 10, -4 }, { 12071, 10, -4 }, { 4225, 10, -4 }, { 251, 10, -2 }, { 5277, 10, -4 }, { 10393, 10, -4 }, { 30509, 10, -4 }, { 31146, 10, -4 }, { 35071, 10, -4 }, { -1559, 10, -3 }, { -26022, 10, -4 }, { -1029, 10, -3 }, { 8782, 10, -4 }, { 16841, 10, -4 }, { 38584, 10, -4 }, { 36837, 10, -4 }, { 51534, 10, -4 }, { -21439, 10, -4 }, { -7725, 10, -4 }, { -28107, 10, -4 }, { -2018, 10, -3 }, { -50191, 10, -4 }, { -59149, 10, -4 }, { -54086, 10, -4 }, { 375, 10, -3 }, { 10714, 10, -4 }, { -399, 10, -3 }, { 1359, 10, -3 }, { 24976, 10, -4 }, { 26902, 10, -4 }, { 33533, 10, -4 }, { 7153, 10, -4 }, { -3948, 10, -4 }, { 13383, 10, -4 } }, z { { -21415, 10, -4 }, { -16981, 10, -4 }, { 582, 10, -4 }, { 15619, 10, -4 }, { 6908, 10, -4 }, { 12752, 10, -4 }, { -7567, 10, -4 }, { 20446, 10, -4 }, { -14064, 10, -4 }, { -3655, 10, -4 }, { -14998, 10, -4 }, { 4408, 10, -4 }, { 1, 10, -4 }, { 1309, 10, -4 }, { -11158, 10, -4 }, { -8437, 10, -4 }, { -661, 10, -3 }, { -3525, 10, -4 }, { -7825, 10, -4 }, { 3401, 10, -4 }, { 4651, 10, -4 }, { 3181, 10, -4 }, { -4883, 10, -4 }, { -5756, 10, -4 }, { 2, 10, -1 }, { 5962, 10, -4 }, { 5, 10, -1 }, { 9451, 10, -4 }, { -2946, 10, -4 }, { 2099, 10, -4 }, { 25202, 10, -4 }, { -6031, 10, -4 }, { 32608, 10, -4 }, { -19729, 10, -4 }, { 8702, 10, -4 }, { 11013, 10, -4 }, { -3315, 10, -4 }, { -16027, 10, -4 }, { -15338, 10, -4 }, { 6474, 10, -4 }, { 14051, 10, -4 }, { -17142, 10, -4 }, { -8165, 10, -4 }, { -16267, 10, -4 }, { -3378, 10, -4 }, { -4249, 10, -4 }, { 1119, 10, -3 }, { 10579, 10, -4 }, { 9694, 10, -4 }, { -4759, 10, -4 }, { 3561, 10, -4 }, { -5258, 10, -4 }, { 11452, 10, -4 }, { 31161, 10, -4 }, { 23835, 10, -4 }, { -421, 10, -4 }, { -59, 10, -3 }, { 42298, 10, -4 }, { 34232, 10, -4 }, { 26743, 10, -4 }, { -18919, 10, -4 }, { -25421, 10, -4 }, { -25493, 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 "00E5ABC800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1147083, 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 { 56471, 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 18266744572032617700", "10906281 52 18188202109826645743", "1100329 8 17974854178805678847", "11578080 2 18126586534514793235", "12160290 23 18044071648910544102", "12390115 104 18339653260873514956", "12633257 1 17900526883503794754", "12788726 201 18119553138799088005", "12930653 34 18411420579409592655", "13140716 1 18264478486840987106", "140371 6 18260556645182254759", "14114211 68 18196104239739860740", "14117953 113 18338241591302929399", "14178342 30 18334857182330904933", "14790565 3 18335710416614228964", "14955137 171 17975707391291743635", "15297060 5 18339655438638491260", "15775530 1 18124325904143540719", "15927050 60 18194406589517760407", "21033648 29 18200581588574513424", "21796203 349 17538885707017244115", "283562 15 18409167731708516971", "392239 28 18125702720196931721", "469060 322 17822013128933373801", "5081480 168 17059787723377363992", "5104073 3 18334845092572908888", "5252454 2 18196083353192762812", "5265222 85 18268723856672012718", "57527293 21 17386003906500339460", "6004065 56 18051681442217752743", "653340 110 18410849984430040241", "9896288 288 18341343210092263399", "9981440 41 18053911087930054267" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63194, 10, -2 }, { 1132, 10, -2 }, { 561, 10, -2 }, { 196, 10, -2 }, { 1101, 10, -2 }, { 325, 10, -2 }, { -108, 10, -2 }, { -533, 10, -2 }, { -33, 10, -2 }, { -691, 10, -2 }, { -114, 10, -2 }, { 207, 10, -2 }, { -115, 10, -2 }, { 222, 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 { 1341647, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3484, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 73, 70, 53, 23, 35, 29, 24, 63, 33, 51, 10, 62, 76, 36, 34, 77, 71, 66, 30, 11, 26, 28, 40, 72, 74, 55, 59, 64, 5, 37, 17, 75, 19, 38, 45, 39, 56, 65, 50, 41, 6, 57, 54, 42, 25, 32, 3, 60, 1, 14, 18, 20, 46, 61, 49, 12, 9, 43, 47, 8, 69, 44, 58, 15, 27, 31, 68, 4, 7, 16, 48, 67, 52, 21, 13, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.26", "10 -0.36", "11 -0.49", "12 -0.8", "13 -0.05", "14 -0.05", "15 0.65", "16 0.46", "17 0.14", "18 -0.14", "19 0.1", "2 -0.68", "20 0.57", "21 0.28", "22 0.08", "23 -0.15", "24 0.06", "25 -0.14", "26 -0.15", "27 0.7", "28 0.78", "29 0.66", "3 -0.43", "30 0.06", "31 0.28", "32 0.28", "35 0.1", "36 0.1", "4 -0.57", "42 0.4", "43 0.15", "47 0.15", "49 0.37", "5 -0.23", "50 0.37", "6 -0.56", "7 -0.56", "8 -0.57", "9 -0.57" } }, { 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 { 118, 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 { "11", "1 12 donor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 1 11 15 17 18 19 rings", "6 18 19 22 23 25 26 rings", "7 1 10 11 13 14 15 16 rings" } } }, count { heavy-atom 34, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }