PC-Compounds ::= { { id { id cid 10138 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 21, 21 }, aid2 { 12, 14, 7, 28, 18, 32, 19, 33, 20, 22, 34, 8, 9, 12, 10, 13, 11, 23, 24, 11, 15, 16, 25, 26, 14, 17, 18, 19, 27, 20, 29, 21, 30, 22, 20, 22, 31 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 8, bottom 9, below 12, 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 { { 22603, 10, -4 }, { 3016, 10, -4 }, { 4655, 10, -3 }, { -38634, 10, -4 }, { -54349, 10, -4 }, { 49537, 10, -4 }, { -659, 10, -4 }, { -1458, 10, -4 }, { -14943, 10, -4 }, { -14172, 10, -4 }, { -23016, 10, -4 }, { 9608, 10, -4 }, { 11564, 10, -4 }, { 22896, 10, -4 }, { -19553, 10, -4 }, { -36314, 10, -4 }, { 13417, 10, -4 }, { 3562, 10, -3 }, { -32864, 10, -4 }, { -42195, 10, -4 }, { 26134, 10, -4 }, { 37214, 10, -4 }, { -18461, 10, -4 }, { -15783, 10, -4 }, { 10811, 10, -4 }, { 6646, 10, -4 }, { -12946, 10, -4 }, { 3647, 10, -4 }, { -43015, 10, -4 }, { 5151, 10, -4 }, { 27237, 10, -4 }, { 43595, 10, -4 }, { -48286, 10, -4 }, { 48689, 10, -4 } }, y { { -18073, 10, -4 }, { -22894, 10, -4 }, { -6253, 10, -4 }, { 27835, 10, -4 }, { 5371, 10, -4 }, { 20314, 10, -4 }, { -18904, 10, -4 }, { -3871, 10, -4 }, { -23842, 10, -4 }, { 284, 10, -4 }, { -11225, 10, -4 }, { -23734, 10, -4 }, { 2889, 10, -4 }, { -4677, 10, -4 }, { 13533, 10, -4 }, { -9903, 10, -4 }, { 16235, 10, -4 }, { 1143, 10, -4 }, { 15429, 10, -4 }, { 379, 10, -3 }, { 22033, 10, -4 }, { 14519, 10, -4 }, { -30937, 10, -4 }, { -28495, 10, -4 }, { -34603, 10, -4 }, { -21423, 10, -4 }, { 21987, 10, -4 }, { -32598, 10, -4 }, { -18413, 10, -4 }, { 22346, 10, -4 }, { 32428, 10, -4 }, { -15278, 10, -4 }, { 26635, 10, -4 }, { 29609, 10, -4 } }, z { { -5487, 10, -4 }, { 15575, 10, -4 }, { -5926, 10, -4 }, { -3659, 10, -4 }, { 46, 10, -4 }, { 975, 10, -4 }, { 2378, 10, -4 }, { 1456, 10, -4 }, { -334, 10, -4 }, { 78, 10, -4 }, { -97, 10, -4 }, { -7779, 10, -4 }, { 1219, 10, -4 }, { -2358, 10, -4 }, { -1839, 10, -4 }, { -16, 10, -3 }, { 5033, 10, -4 }, { -2449, 10, -4 }, { -2021, 10, -4 }, { -557, 10, -4 }, { 485, 10, -3 }, { 1054, 10, -4 }, { 7235, 10, -4 }, { -10228, 10, -4 }, { -7055, 10, -4 }, { -18092, 10, -4 }, { -3246, 10, -4 }, { 15672, 10, -4 }, { -174, 10, -4 }, { 8509, 10, -4 }, { 783, 10, -3 }, { -8042, 10, -4 }, { -3512, 10, -4 }, { 3712, 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 "0000279A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 738042, 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 { 56031, 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 17691972561667123902", "10498660 4 18261105223911515853", "10608611 8 18411981390105056757", "10646746 165 18408604755615611156", "10948715 1 18410292501590340566", "10967382 1 18411982442372044261", "1100329 8 17188134492369315792", "11370993 70 18411696603714063036", "12173636 292 18338512048959668167", "12403259 226 18055350503042853355", "12403259 415 18410295808836646708", "12403260 363 18338505443447731038", "12592029 89 18334574616163677778", "12730499 353 18411708677352545819", "12788726 201 16883310750677646762", "13140716 1 18338791329186946018", "13402501 40 18411138051828485709", "13464514 151 18339082570914071098", "138480 1 17835240039057007447", "14790565 3 18339932532374351417", "15196674 1 18412263968888362494", "15536298 74 18343021085957560790", "16945 1 18340482356596154814", "18186145 218 18201729439562969408", "19591789 44 18410292497516815363", "200 152 17561083635315751069", "20510252 161 18341053020674395265", "20645477 70 17704080577343326740", "21267235 1 18340496594496883807", "21279426 13 18268433443356506406", "21524375 3 18408604764174027035", "221357 26 18272088266962152197", "23227448 37 18342174522397661239", "23402539 116 18339071717526407132", "23558518 356 18261674903598375370", "23559900 14 18343585166394794092", "238 59 17613961176673013149", "25 1 18411135801423449494", "2748010 2 17908428300457317158", "3004659 81 18261683567776747398", "335352 9 18412265013172200734", "350125 39 18411142458681040305", "3524813 1 18335698304299636053", "4340502 62 17022625252465111171", "474 4 17894920628432378957", "495365 180 17417520419631643128", "5104073 3 18410575114764923611", "59755656 215 18410577253964448679", "6138700 20 18267026060089415598", "633830 44 18410569595716097446", "69090 78 18271805769477165991", "7364860 26 18341331072340884439", "7808743 9 18192992836497307816", "9709674 26 18341336698790298854", "9981440 41 18335697307993993298" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41753, 10, -2 }, { 879, 10, -2 }, { 288, 10, -2 }, { 77, 10, -2 }, { 7, 10, -1 }, { 12, 10, -2 }, { 12, 10, -2 }, { -502, 10, -2 }, { -86, 10, -2 }, { 3, 10, -2 }, { 6, 10, -2 }, { -14, 10, -2 }, { 24, 10, -2 }, { 68, 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 { 950667, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2188, 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 { 2, 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 { "29", "1 -0.36", "11 -0.14", "12 0.28", "13 0.03", "14 0.08", "15 -0.15", "16 -0.14", "17 -0.15", "18 0.08", "19 0.09", "2 -0.68", "20 0.54", "21 -0.15", "22 0.08", "27 0.15", "28 0.4", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.45", "33 0.45", "34 0.45", "4 -0.53", "5 -0.57", "6 -0.53", "7 0.42", "8 -0.17", "9 0.14" } }, { 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 { 6, 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 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 donor", "5 7 8 9 10 11 rings", "6 1 7 8 12 13 14 rings", "6 10 11 15 16 19 20 rings", "6 13 14 17 18 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 181 } } }