PC-Compounds ::= { { id { id cid 434381 }, 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 }, element { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 21, 21 }, aid2 { 9, 29, 10, 31, 12, 32, 19, 21, 20, 21, 16, 8, 16, 27, 9, 11, 22, 10, 23, 12, 24, 13, 14, 13, 25, 26, 15, 17, 16, 18, 19, 28, 20, 30, 20, 33, 34 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 11, below 22, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 10, below 23, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 12, below 24, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 13, below 25, 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 }, conformers { { x { { 38879, 10, -4 }, { 35931, 10, -4 }, { 33906, 10, -4 }, { -37147, 10, -4 }, { -46643, 10, -4 }, { -7584, 10, -4 }, { 10906, 10, -4 }, { 16865, 10, -4 }, { 31857, 10, -4 }, { 37526, 10, -4 }, { 9093, 10, -4 }, { 30091, 10, -4 }, { 15134, 10, -4 }, { -5614, 10, -4 }, { -11337, 10, -4 }, { -2693, 10, -4 }, { -14055, 10, -4 }, { -25212, 10, -4 }, { -27667, 10, -4 }, { -33084, 10, -4 }, { -49152, 10, -4 }, { 15655, 10, -4 }, { 33451, 10, -4 }, { 48298, 10, -4 }, { 33029, 10, -4 }, { 9304, 10, -4 }, { 16926, 10, -4 }, { -1017, 10, -3 }, { 48291, 10, -4 }, { -29742, 10, -4 }, { 39185, 10, -4 }, { 43547, 10, -4 }, { -54263, 10, -4 }, { -55731, 10, -4 } }, y { { -16883, 10, -4 }, { 1044, 10, -3 }, { 28933, 10, -4 }, { 20701, 10, -4 }, { -1432, 10, -4 }, { -33925, 10, -4 }, { -20792, 10, -4 }, { -8488, 10, -4 }, { -8092, 10, -4 }, { 6058, 10, -4 }, { 3341, 10, -4 }, { 15524, 10, -4 }, { 1405, 10, -3 }, { 1991, 10, -4 }, { -10982, 10, -4 }, { -22938, 10, -4 }, { 13151, 10, -4 }, { -12829, 10, -4 }, { 11029, 10, -4 }, { -1589, 10, -4 }, { 12731, 10, -4 }, { -8923, 10, -4 }, { -11739, 10, -4 }, { 617, 10, -3 }, { 13485, 10, -4 }, { 22135, 10, -4 }, { -28921, 10, -4 }, { 23277, 10, -4 }, { -16524, 10, -4 }, { -22684, 10, -4 }, { 19591, 10, -4 }, { 29547, 10, -4 }, { 14706, 10, -4 }, { 15742, 10, -4 } }, z { { 8446, 10, -4 }, { 14536, 10, -4 }, { -5536, 10, -4 }, { 2595, 10, -4 }, { 2088, 10, -4 }, { -5462, 10, -4 }, { -1907, 10, -4 }, { 3222, 10, -4 }, { -326, 10, -4 }, { 1003, 10, -4 }, { -2113, 10, -4 }, { -8481, 10, -4 }, { -7615, 10, -4 }, { -1211, 10, -4 }, { -1343, 10, -4 }, { -301, 10, -3 }, { 187, 10, -4 }, { -335, 10, -4 }, { 1202, 10, -4 }, { 937, 10, -4 }, { 3122, 10, -4 }, { 14133, 10, -4 }, { -10559, 10, -4 }, { -1009, 10, -4 }, { -18848, 10, -4 }, { -11946, 10, -4 }, { -2844, 10, -4 }, { 624, 10, -4 }, { 6029, 10, -4 }, { -508, 10, -4 }, { 15018, 10, -4 }, { -6655, 10, -4 }, { 12614, 10, -4 }, { -5112, 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 "0006A0CD00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 556097, 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 { 71272, 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 { "10062212 137 18412536605260513743", "10411042 1 17185880485438923095", "10616163 171 18265901443707634630", "10967382 1 18410577279396648557", "11132069 177 18409164411571878353", "11370993 70 18411696565375758009", "12173636 292 18342171206703838743", "12251169 10 18334853922608924288", "12403260 363 18410848829078542901", "12553582 1 17403737143297490758", "12592029 89 18337116670215457515", "12788726 201 17685213172359322762", "13140716 1 18408605850811198699", "13380535 76 18409170983056613451", "13583140 156 16950823861109350861", "138480 1 17762341310234330367", "14178342 30 18049708905086810440", "15196674 1 18410294709562044871", "15442244 35 18408601448860129694", "15536298 74 18341615884338080278", "16945 1 18195808702638958518", "17492 89 18336548304034677210", "1813 80 17023461942211857558", "18186145 218 18412546474725978164", "19591789 44 18411421734713616695", "19784866 9 18270401568943527961", "20157964 124 18266175021104761837", "20510252 161 18200041779640722715", "20715895 44 18048310047293060989", "21267235 1 18337119994272152891", "21501502 16 18338513157198614158", "21524375 3 18408604764411358403", "23184049 59 18261109651621357980", "2334 1 18410858788748915367", "23402539 116 18201712968321366869", "23463225 33 18334858298848276652", "23558518 356 17830455342762975996", "23559900 14 18202573873647480276", "25147074 1 18115862083255624860", "2748010 2 18337677403649099983", "3091708 16 9049699232078536627", "335352 9 18338237059652872670", "350125 39 18337957787894216124", "352729 6 18341056284723374615", "42630746 31 18270403781041556767", "474 4 18335424547500235017", "5104073 3 18408608050208988337", "6333272 397 18410578383255991043", "633830 44 18202007586204036557", "69090 78 18410853278501170215", "7064713 232 18413101749525537616", "7097593 13 18187912972623322378", "7164475 11 18124872623389021022", "7364860 26 18126851490894555791", "7808743 9 18195528327512037944", "7832392 63 18337953501875167662", "8272917 22 18197505026185234333", "9709674 26 18410301272383310695", "9981440 41 17685775027428386600", "9999458 23 18186806846529489526" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39197, 10, -2 }, { 83, 10, -1 }, { 281, 10, -2 }, { 81, 10, -2 }, { 341, 10, -2 }, { 101, 10, -2 }, { 8, 10, -2 }, { -387, 10, -2 }, { 146, 10, -2 }, { -69, 10, -2 }, { -45, 10, -2 }, { -55, 10, -2 }, { -11, 10, -2 }, { -72, 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 { 880024, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2047, 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 "2010.05.05" }, value ivec { 5, 7, 6, 10, 3, 4, 2, 9, 1, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.68", "10 0.28", "11 -0.17", "12 0.42", "13 -0.29", "14 0.03", "15 0.09", "16 0.54", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.68", "20 0.08", "21 0.56", "26 0.15", "27 0.37", "28 0.15", "29 0.4", "3 -0.68", "30 0.15", "31 0.4", "32 0.4", "4 -0.36", "5 -0.36", "6 -0.57", "7 -0.73", "8 0.44", "9 0.28" } }, { 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 { 14, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 4 5 19 20 21 rings", "6 14 15 17 18 19 20 rings", "6 7 8 11 14 15 16 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 21, 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 } } }