PC-Compounds ::= { { id { id cid 11957154 }, 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 }, element { cl, s, o, o, o, o, n, n, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 20, 20, 20, 21, 22, 22, 23, 25, 25, 26, 26, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34 }, aid2 { 27, 23, 29, 16, 18, 19, 24, 13, 15, 39, 16, 18, 23, 19, 21, 42, 24, 54, 55, 35, 13, 14, 16, 36, 17, 19, 15, 18, 37, 20, 38, 21, 22, 24, 40, 41, 25, 27, 43, 26, 30, 44, 28, 35, 30, 29, 31, 32, 45, 33, 46, 47, 34, 48, 49, 34, 50, 51, 52, 53 }, order { single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 14, bottom 16, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 12, bottom 17, below 19, parity any, type tetrahedral }, tetrahedral { center 14, above 12, top 15, bottom 18, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 7, top 14, bottom 20, below 38, 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 }, conformers { { x { { -1648, 10, -4 }, { -2928, 10, -3 }, { -349, 10, -4 }, { -3064, 10, -4 }, { 43472, 10, -4 }, { 17628, 10, -4 }, { 34474, 10, -4 }, { -565, 10, -3 }, { 36592, 10, -4 }, { 21535, 10, -4 }, { -15768, 10, -4 }, { 16581, 10, -4 }, { 2668, 10, -3 }, { 15428, 10, -4 }, { 25087, 10, -4 }, { 25, 10, -2 }, { 21645, 10, -4 }, { 1016, 10, -4 }, { 36697, 10, -4 }, { 32483, 10, -4 }, { 27809, 10, -4 }, { 12528, 10, -4 }, { -19391, 10, -4 }, { 23143, 10, -4 }, { 25218, 10, -4 }, { -26644, 10, -4 }, { 9702, 10, -4 }, { -40535, 10, -4 }, { -43212, 10, -4 }, { 15993, 10, -4 }, { -51245, 10, -4 }, { -5679, 10, -3 }, { -65284, 10, -4 }, { -66707, 10, -4 }, { -20643, 10, -4 }, { 19975, 10, -4 }, { 17654, 10, -4 }, { 1981, 10, -3 }, { 39273, 10, -4 }, { 40034, 10, -4 }, { 37943, 10, -4 }, { 42186, 10, -4 }, { 7635, 10, -4 }, { 30111, 10, -4 }, { 13739, 10, -4 }, { -5035, 10, -3 }, { -49947, 10, -4 }, { -60309, 10, -4 }, { -56451, 10, -4 }, { -72782, 10, -4 }, { -67277, 10, -4 }, { -76935, 10, -4 }, { -64983, 10, -4 }, { 26103, 10, -4 }, { 15543, 10, -4 } }, y { { 25727, 10, -4 }, { -19373, 10, -4 }, { 1164, 10, -3 }, { -2825, 10, -3 }, { 664, 10, -3 }, { -492, 10, -2 }, { -6811, 10, -4 }, { -7675, 10, -4 }, { 24693, 10, -4 }, { -4368, 10, -3 }, { 29681, 10, -4 }, { -4126, 10, -4 }, { 3678, 10, -4 }, { -17832, 10, -4 }, { -17531, 10, -4 }, { 1273, 10, -4 }, { 14498, 10, -4 }, { -18939, 10, -4 }, { 11372, 10, -4 }, { -30701, 10, -4 }, { 26568, 10, -4 }, { 14082, 10, -4 }, { -5444, 10, -4 }, { -42122, 10, -4 }, { 38402, 10, -4 }, { 6194, 10, -4 }, { 25931, 10, -4 }, { 3665, 10, -4 }, { -9893, 10, -4 }, { 37992, 10, -4 }, { 13923, 10, -4 }, { -15957, 10, -4 }, { 7967, 10, -4 }, { -5558, 10, -4 }, { 19166, 10, -4 }, { -5482, 10, -4 }, { -25742, 10, -4 }, { -15087, 10, -4 }, { -334, 10, -3 }, { -29729, 10, -4 }, { -33501, 10, -4 }, { 32118, 10, -4 }, { 4799, 10, -4 }, { 47679, 10, -4 }, { 47156, 10, -4 }, { 1789, 10, -3 }, { 22323, 10, -4 }, { -19546, 10, -4 }, { -24564, 10, -4 }, { 15007, 10, -4 }, { 6596, 10, -4 }, { -933, 10, -3 }, { -4127, 10, -4 }, { -37659, 10, -4 }, { -50971, 10, -4 } }, z { { 3384, 10, -3 }, { -434, 10, -3 }, { -20324, 10, -4 }, { 3707, 10, -4 }, { -236, 10, -2 }, { 125, 10, -3 }, { 1044, 10, -4 }, { -7704, 10, -4 }, { -1034, 10, -3 }, { 23227, 10, -4 }, { -5197, 10, -4 }, { -14095, 10, -4 }, { -564, 10, -3 }, { -745, 10, -3 }, { 4384, 10, -4 }, { -14471, 10, -4 }, { 3584, 10, -4 }, { -311, 10, -3 }, { -14594, 10, -4 }, { 625, 10, -3 }, { 266, 10, -4 }, { 14, 10, -1 }, { -555, 10, -3 }, { 9627, 10, -4 }, { 6904, 10, -4 }, { -4169, 10, -4 }, { 20878, 10, -4 }, { -2094, 10, -4 }, { -1934, 10, -4 }, { 17355, 10, -4 }, { -2, 10, -3 }, { -239, 10, -4 }, { -1922, 10, -4 }, { 5213, 10, -4 }, { -4735, 10, -4 }, { -24444, 10, -4 }, { -14704, 10, -4 }, { 13687, 10, -4 }, { 9328, 10, -4 }, { 14158, 10, -4 }, { -2852, 10, -4 }, { -1437, 10, -3 }, { 16747, 10, -4 }, { 4164, 10, -4 }, { 22759, 10, -4 }, { 1017, 10, -3 }, { -6937, 10, -4 }, { -999, 10, -3 }, { 6537, 10, -4 }, { 1859, 10, -4 }, { -12628, 10, -4 }, { 4094, 10, -4 }, { 15959, 10, -4 }, { 30001, 10, -4 }, { 26952, 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 "00B673A200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 882352, 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 { 76633, 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 18262523718449522492", "10675989 125 18129666420961255273", "11456790 92 18124880054700399233", "12107183 9 17832146018269222969", "12788726 201 17845665737529487137", "13009979 54 17981886337612916602", "131258 43 17913780414504804982", "13140716 1 18267294524718084406", "13533116 47 18334858299560933263", "13878862 14 18265310877715757565", "14028597 1 18270967852123776432", "140371 6 17333370099878701991", "14068700 675 18120654635314080498", "14114211 68 18117303469294320078", "14790565 3 17974579292567179301", "14955137 171 18270114600683202614", "15475509 84 18123468280936669873", "17868525 174 18266730295254954953", "17980427 26 18126827494943610214", "18681886 176 17203328948205924527", "19319366 153 18410294743948306870", "20600515 1 17617367386496941838", "20691752 17 18194102234939138141", "20775530 9 18120924015034968994", "21033648 29 18122909999422847417", "21344244 78 18126267663068283283", "21792965 20 17396094039220752459", "23559900 14 18263915549925415855", "24893989 43 15249427409400184866", "3380486 77 17256529617401576156", "345986 75 17903624194827112234", "350125 39 18334857195115515550", "3680242 22 18198066876737999353", "376196 1 16984044694621111384", "404807 78 17608105465860084843", "4058900 60 18266186212829543296", "484985 159 16458534812800901498", "5104073 3 18335992987181496819", "57527306 92 17561366214526968008", "57527573 199 17557966614683952136", "5776283 40 17978243973618947044", "6086070 43 18058995213034219669", "6442390 28 18120933073152196572", "9777508 108 17833833050757265178", "9896288 288 17042869761130106952" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67762, 10, -2 }, { 1026, 10, -2 }, { 543, 10, -2 }, { 195, 10, -2 }, { 2029, 10, -2 }, { 322, 10, -2 }, { 99, 10, -2 }, { -16, 10, -2 }, { -133, 10, -2 }, { -628, 10, -2 }, { 366, 10, -2 }, { -183, 10, -2 }, { -96, 10, -2 }, { -76, 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 { 1501921, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 365, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 1, 45, 52, 54, 14, 16, 43, 2, 41, 50, 53, 21, 34, 36, 31, 42, 23, 17, 32, 12, 40, 29, 48, 25, 22, 49, 6, 27, 37, 4, 51, 47, 33, 18, 24, 35, 44, 11, 9, 39, 30, 3, 19, 10, 46, 38, 26, 7, 20, 8, 13, 28, 5, 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 { "40", "1 -0.18", "10 -0.8", "11 -0.56", "12 0.06", "13 0.47", "14 0.06", "15 0.27", "16 0.57", "17 -0.14", "18 0.57", "19 0.57", "2 -0.08", "20 0.06", "21 0.12", "22 -0.15", "23 0.1", "24 0.57", "25 -0.15", "26 0.02", "27 0.18", "28 -0.18", "29 -0.14", "3 -0.57", "30 -0.15", "31 0.18", "32 0.18", "35 0.54", "39 0.36", "4 -0.57", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "54 0.37", "55 0.37", "6 -0.57", "7 -0.9", "8 -0.18", "9 -0.55" } }, { 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 { 46, 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 { "15", "1 10 donor", "1 11 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 9 donor", "5 2 23 26 28 29 rings", "5 7 12 13 14 15 rings", "5 8 12 14 16 18 rings", "5 9 13 17 19 21 rings", "6 17 21 22 25 27 30 rings", "6 28 29 31 32 33 34 rings" } } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 16 } } }