PC-Compounds ::= { { id { id cid 5220114 }, 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 }, element { br, s, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 31, 5, 6, 9, 24, 17, 20, 10, 11, 14, 12, 13, 15, 16, 45, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 16, 17, 19, 40, 41, 20, 18, 21, 22, 42, 43, 44, 21, 23, 25, 46, 26, 47, 27, 28, 26, 48, 49, 29, 50, 30, 51, 31, 52, 31, 53 }, order { single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -68425, 10, -4 }, { -5156, 10, -4 }, { 27859, 10, -4 }, { 23595, 10, -4 }, { -963, 10, -4 }, { -2692, 10, -4 }, { 3103, 10, -4 }, { -22587, 10, -4 }, { 535, 10, -4 }, { -3742, 10, -4 }, { -749, 10, -4 }, { -18889, 10, -4 }, { -1596, 10, -3 }, { 1355, 10, -3 }, { -37101, 10, -4 }, { 13095, 10, -4 }, { 26814, 10, -4 }, { 38743, 10, -4 }, { -41214, 10, -4 }, { 24703, 10, -4 }, { 37743, 10, -4 }, { 51209, 10, -4 }, { 49144, 10, -4 }, { -22571, 10, -4 }, { 62563, 10, -4 }, { 61532, 10, -4 }, { -28378, 10, -4 }, { -3005, 10, -3 }, { -42112, 10, -4 }, { -43785, 10, -4 }, { -49815, 10, -4 }, { -395, 10, -4 }, { -1205, 10, -4 }, { 38, 10, -2 }, { 2835, 10, -4 }, { -22499, 10, -4 }, { -23624, 10, -4 }, { -18139, 10, -4 }, { -19322, 10, -4 }, { -41135, 10, -4 }, { -41759, 10, -4 }, { -36339, 10, -4 }, { -39103, 10, -4 }, { -5203, 10, -3 }, { -6514, 10, -4 }, { 52296, 10, -4 }, { 48582, 10, -4 }, { 72217, 10, -4 }, { 70381, 10, -4 }, { -22577, 10, -4 }, { -25525, 10, -4 }, { -46664, 10, -4 }, { -49643, 10, -4 } }, y { { 11628, 10, -4 }, { 22191, 10, -4 }, { -26832, 10, -4 }, { 26091, 10, -4 }, { 18527, 10, -4 }, { 35575, 10, -4 }, { -17131, 10, -4 }, { -29468, 10, -4 }, { 10793, 10, -4 }, { -20051, 10, -4 }, { -25651, 10, -4 }, { -20169, 10, -4 }, { -25645, 10, -4 }, { -8385, 10, -4 }, { -29798, 10, -4 }, { 4917, 10, -4 }, { -14691, 10, -4 }, { -6031, 10, -4 }, { -40055, 10, -4 }, { 13985, 10, -4 }, { 7785, 10, -4 }, { -11805, 10, -4 }, { 15837, 10, -4 }, { 19282, 10, -4 }, { -3761, 10, -4 }, { 10034, 10, -4 }, { 9985, 10, -4 }, { 26359, 10, -4 }, { 769, 10, -3 }, { 24064, 10, -4 }, { 1473, 10, -3 }, { -29842, 10, -4 }, { -12778, 10, -4 }, { -2213, 10, -3 }, { -35874, 10, -4 }, { -1006, 10, -3 }, { -23293, 10, -4 }, { -32792, 10, -4 }, { -15836, 10, -4 }, { -19982, 10, -4 }, { -32654, 10, -4 }, { -49717, 10, -4 }, { -36764, 10, -4 }, { -41717, 10, -4 }, { 4261, 10, -4 }, { -22536, 10, -4 }, { 26618, 10, -4 }, { -8266, 10, -4 }, { 16276, 10, -4 }, { 4644, 10, -4 }, { 33606, 10, -4 }, { 435, 10, -4 }, { 29622, 10, -4 } }, z { { -237, 10, -4 }, { 3553, 10, -4 }, { 1117, 10, -4 }, { -5269, 10, -4 }, { 16949, 10, -4 }, { -147, 10, -3 }, { -3989, 10, -4 }, { -366, 10, -3 }, { -7536, 10, -4 }, { -16578, 10, -4 }, { 7255, 10, -4 }, { -14428, 10, -4 }, { 8891, 10, -4 }, { -3247, 10, -4 }, { -1916, 10, -4 }, { -4775, 10, -4 }, { -354, 10, -4 }, { 739, 10, -4 }, { 8443, 10, -4 }, { -3779, 10, -4 }, { -904, 10, -4 }, { 347, 10, -3 }, { 17, 10, -3 }, { 2503, 10, -4 }, { 454, 10, -3 }, { 2894, 10, -4 }, { 10946, 10, -4 }, { -6741, 10, -4 }, { 10118, 10, -4 }, { -7566, 10, -4 }, { 862, 10, -4 }, { -20244, 10, -4 }, { -24384, 10, -4 }, { 16599, 10, -4 }, { 5507, 10, -4 }, { -12208, 10, -4 }, { -23815, 10, -4 }, { 16891, 10, -4 }, { 12272, 10, -4 }, { 79, 10, -3 }, { -11431, 10, -4 }, { 6753, 10, -4 }, { 18663, 10, -4 }, { 7867, 10, -4 }, { -11102, 10, -4 }, { 48, 10, -2 }, { -1075, 10, -4 }, { 666, 10, -3 }, { 373, 10, -3 }, { 18387, 10, -4 }, { -13438, 10, -4 }, { 16811, 10, -4 }, { -14844, 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 "004FA71200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 78901, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60941, 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 { "10 15 18334850616212704840", "10688039 33 18045503268800087223", "1100329 8 18411136956796480488", "11370993 70 18263926544746300909", "11513181 2 18131633352768590223", "11578080 2 17130120196080764802", "11756154 67 17977670810639139678", "12156800 1 18195214876350413043", "12422481 6 18126315097309573139", "12788726 201 18194415613270182732", "12838862 33 18338781339805632801", "13140716 1 18340485668532787800", "13402501 40 18410578353998426057", "14117953 113 18337957779362622717", "14394314 77 18342176631833921001", "14765038 42 18129958771432754545", "14787075 74 18059003986861224625", "14790565 3 17975423726578037884", "14866123 147 18408036308051868698", "15131766 46 16010748124295405836", "17492 54 18269253717801655477", "18603816 31 16225764104376169536", "20028762 73 18055909905654631415", "20197701 30 18337668599140242132", "21133410 90 17274260681798779073", "21197605 99 18412267237997122607", "21236236 1 18341330084477190430", "21304304 249 18338237042251223318", "22182313 1 17773620310880759950", "23227448 37 18410576171532696887", "23559900 14 18342171181171970544", "3178227 256 18337967731582374401", "335352 9 18410576150669602022", "3380486 145 18264226818990195137", "338550 245 18261398870677531956", "350125 39 18339361975690106373", "4340502 62 18340206297652234916", "463206 1 18410857677038623069", "469060 322 17385715928494984206", "5104073 3 18338221757354004922", "5171179 24 17557406971253636624", "5486654 2 18341335509015935292" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60934, 10, -2 }, { 1304, 10, -2 }, { 453, 10, -2 }, { 108, 10, -2 }, { 38, 10, -1 }, { 243, 10, -2 }, { 4, 10, -2 }, { -349, 10, -2 }, { -158, 10, -2 }, { -473, 10, -2 }, { -7, 10, -2 }, { -6, 10, -1 }, { 23, 10, -2 }, { 22, 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 { 1296222, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3454, 10, -1 } } } } }, 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 { 2, 15, 23, 12, 24, 6, 14, 16, 18, 21, 11, 25, 3, 7, 13, 4, 10, 20, 5, 9, 17, 8, 19, 22, 1 } } } } }, 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 -0.11", "10 0.37", "11 0.37", "12 0.27", "13 0.27", "14 0.11", "15 0.27", "16 0.21", "17 0.47", "18 0.09", "2 1.45", "20 0.47", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.01", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.11", "4 -0.57", "45 0.42", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.65", "7 -0.84", "8 -0.81", "9 -0.75" } }, { 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 { 62, 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 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 cation", "1 9 donor", "6 14 16 17 18 20 21 rings", "6 18 21 22 23 25 26 rings", "6 24 27 28 29 30 31 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 31, 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 } } }