PC-Compounds ::= { { id { id cid 625075 }, 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 }, element { o, o, n, n, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 12, 14, 5, 6, 10, 11, 17, 32, 7, 22, 23, 8, 24, 25, 9, 26, 27, 9, 28, 29, 30, 31, 11, 12, 14, 13, 15, 16, 15, 18, 19, 33, 21, 34, 35, 20, 36, 20, 37, 38, 39, 40, 41 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, 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, 41 }, conformers { { x { { 392, 10, -4 }, { 18417, 10, -4 }, { -18159, 10, -4 }, { -8419, 10, -4 }, { -27451, 10, -4 }, { -24199, 10, -4 }, { -34838, 10, -4 }, { -31526, 10, -4 }, { -41589, 10, -4 }, { -4965, 10, -4 }, { -418, 10, -4 }, { 4489, 10, -4 }, { 18948, 10, -4 }, { 14226, 10, -4 }, { 23646, 10, -4 }, { 28015, 10, -4 }, { -17496, 10, -4 }, { 37433, 10, -4 }, { 4174, 10, -3 }, { 46443, 10, -4 }, { -24689, 10, -4 }, { -2219, 10, -3 }, { -34667, 10, -4 }, { -31262, 10, -4 }, { -16692, 10, -4 }, { -27729, 10, -4 }, { -42316, 10, -4 }, { -36707, 10, -4 }, { -24348, 10, -4 }, { -49701, 10, -4 }, { -46113, 10, -4 }, { -406, 10, -3 }, { 24596, 10, -4 }, { -24996, 10, -4 }, { -11956, 10, -4 }, { 41354, 10, -4 }, { 48757, 10, -4 }, { 57129, 10, -4 }, { -17601, 10, -4 }, { -30418, 10, -4 }, { -31619, 10, -4 } }, y { { 23264, 10, -4 }, { -26685, 10, -4 }, { 3694, 10, -4 }, { -23408, 10, -4 }, { 796, 10, -4 }, { 9595, 10, -4 }, { 13533, 10, -4 }, { 22479, 10, -4 }, { 20116, 10, -4 }, { 256, 10, -4 }, { -12345, 10, -4 }, { 11766, 10, -4 }, { 907, 10, -3 }, { -15215, 10, -4 }, { -3951, 10, -4 }, { 19708, 10, -4 }, { -2753, 10, -3 }, { -6387, 10, -4 }, { 17256, 10, -4 }, { 4223, 10, -4 }, { -40233, 10, -4 }, { -3169, 10, -4 }, { -6822, 10, -4 }, { 2447, 10, -4 }, { 11714, 10, -4 }, { 20609, 10, -4 }, { 11214, 10, -4 }, { 26427, 10, -4 }, { 3013, 10, -3 }, { 13685, 10, -4 }, { 29628, 10, -4 }, { -3109, 10, -3 }, { 29964, 10, -4 }, { -19894, 10, -4 }, { -29391, 10, -4 }, { -16463, 10, -4 }, { 25514, 10, -4 }, { 2318, 10, -4 }, { -48388, 10, -4 }, { -38691, 10, -4 }, { -43414, 10, -4 } }, z { { -2237, 10, -4 }, { 3154, 10, -4 }, { -492, 10, -4 }, { 2422, 10, -4 }, { 10444, 10, -4 }, { -12448, 10, -4 }, { 14509, 10, -4 }, { -8757, 10, -4 }, { 2491, 10, -4 }, { 59, 10, -4 }, { 1418, 10, -4 }, { -976, 10, -4 }, { -449, 10, -4 }, { 1942, 10, -4 }, { 961, 10, -4 }, { -1376, 10, -4 }, { -7932, 10, -4 }, { 145, 10, -3 }, { -888, 10, -4 }, { 524, 10, -4 }, { -3821, 10, -4 }, { 19213, 10, -4 }, { 7269, 10, -4 }, { -16843, 10, -4 }, { -20157, 10, -4 }, { 1896, 10, -3 }, { 22172, 10, -4 }, { -17568, 10, -4 }, { -5585, 10, -4 }, { -1135, 10, -4 }, { 5504, 10, -4 }, { 7483, 10, -4 }, { -2482, 10, -4 }, { -101, 10, -2 }, { -17208, 10, -4 }, { 2546, 10, -4 }, { -1607, 10, -4 }, { 904, 10, -4 }, { -2029, 10, -4 }, { 5386, 10, -4 }, { -11672, 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 "000989B300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 620327, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40618, 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 { "10411042 1 17833831955683263214", "10493431 412 18411985758160994313", "10967382 1 18337388219580606556", "1100329 8 18264762165252342002", "11045515 52 17759514865587800999", "12236239 1 17774999025890755289", "12390115 104 18196385929670898272", "12788726 201 18049151460859956866", "13140716 1 18410569622087151520", "13583140 156 16732968817705150272", "138480 1 17257932589922506151", "14178342 30 18268134530517330720", "14790565 3 18337967683879284908", "15196674 1 18409167710296620288", "15219456 202 18042691606824342193", "15309172 13 18338802208661113209", "16945 1 18338513041545415028", "17138139 8 17698965688301381247", "18186145 218 18342462487022612916", "19591789 44 18409452461858812475", "20157964 124 18051695435311088313", "20261772 1 18265910209667073955", "20510252 161 17981604080798846160", "20645477 70 18120364359606047333", "20739085 24 17905629708468097568", "21202864 24 18270133412850592059", "21236236 1 18267583683997877542", "21307412 95 17771932462423330462", "21501502 16 18265051508597855054", "23184049 59 18336832983098409016", "23227448 37 18411418440278262326", "2334 1 18193274320131940114", "23557571 272 18129673022820879894", "23558518 356 18117558646413052162", "23559900 14 17829602864352309387", "238 59 17466465003352988677", "25 1 18336543828978642436", "25147074 1 18189051057504837904", "2748010 2 17760639270792633854", "283562 15 18049998089097794362", "335352 9 18337953373142323494", "350125 39 18194688295889954896", "474 4 18197779899644548657", "495365 180 18049982434232196069", "5104073 3 18338790234919988288", "633830 44 17700986444169766141", "6438718 38 18059015106615989319", "69090 78 18408603660467593873", "7164475 11 18195526128214066742", "7832392 63 18411135848963534210", "81228 2 17901942264216540841", "8272917 22 17981890744470797893" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41047, 10, -2 }, { 761, 10, -2 }, { 373, 10, -2 }, { 93, 10, -2 }, { 351, 10, -2 }, { 354, 10, -2 }, { -5, 10, -2 }, { -389, 10, -2 }, { -53, 10, -2 }, { -306, 10, -2 }, { 57, 10, -2 }, { -88, 10, -2 }, { -21, 10, -2 }, { -53, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 883025, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2246, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 8, 2, 12, 7, 4, 11, 13, 6, 5, 10, 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 { "22", "1 -0.57", "10 0.11", "11 0.11", "12 0.47", "13 0.09", "14 0.47", "15 0.09", "16 -0.15", "17 0.37", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "3 -0.84", "32 0.4", "33 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.87", "5 0.37", "6 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 42, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "6 10 11 12 13 14 15 rings", "6 13 15 16 18 19 20 rings", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 21, 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 3 } } }