PC-Compounds ::= { { id { id cid 70696494 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 22, 22 }, aid2 { 7, 12, 11, 13, 31, 17, 22, 19, 32, 20, 33, 8, 9, 23, 11, 24, 25, 15, 16, 11, 12, 13, 14, 18, 17, 26, 20, 27, 19, 28, 18, 29, 21, 21, 30, 34, 35, 36 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 23, parity clockwise, 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 }, conformers { { x { { 919, 10, -4 }, { 14931, 10, -4 }, { 39306, 10, -4 }, { 44945, 10, -4 }, { -5129, 10, -3 }, { -45542, 10, -4 }, { -7142, 10, -4 }, { -3923, 10, -4 }, { -21718, 10, -4 }, { 19741, 10, -4 }, { 10667, 10, -4 }, { 14362, 10, -4 }, { 33559, 10, -4 }, { 2286, 10, -3 }, { -26978, 10, -4 }, { -29888, 10, -4 }, { 36662, 10, -4 }, { 41992, 10, -4 }, { -43316, 10, -4 }, { -40407, 10, -4 }, { -48576, 10, -4 }, { 38836, 10, -4 }, { -4966, 10, -4 }, { -9937, 10, -4 }, { -5624, 10, -4 }, { 1815, 10, -3 }, { -20643, 10, -4 }, { -25814, 10, -4 }, { 52759, 10, -4 }, { -59042, 10, -4 }, { 32512, 10, -4 }, { -46024, 10, -4 }, { -38511, 10, -4 }, { 32432, 10, -4 }, { 33532, 10, -4 }, { 46889, 10, -4 } }, y { { -5902, 10, -4 }, { 32641, 10, -4 }, { 23712, 10, -4 }, { -23408, 10, -4 }, { -6094, 10, -4 }, { -5271, 10, -4 }, { 47, 10, -2 }, { 18004, 10, -4 }, { 1029, 10, -4 }, { 9534, 10, -4 }, { 21161, 10, -4 }, { -3355, 10, -4 }, { 11379, 10, -4 }, { -14424, 10, -4 }, { -45, 10, -3 }, { -865, 10, -4 }, { -12604, 10, -4 }, { 265, 10, -4 }, { -4238, 10, -4 }, { -3823, 10, -4 }, { -5718, 10, -4 }, { -36273, 10, -4 }, { 5413, 10, -4 }, { 26058, 10, -4 }, { 17769, 10, -4 }, { -2418, 10, -3 }, { 893, 10, -4 }, { 282, 10, -4 }, { 1618, 10, -4 }, { -8348, 10, -4 }, { 30609, 10, -4 }, { -4676, 10, -4 }, { -3593, 10, -4 }, { -38271, 10, -4 }, { -37596, 10, -4 }, { -4369, 10, -3 } }, z { { -1501, 10, -4 }, { -505, 10, -4 }, { 1535, 10, -4 }, { 377, 10, -4 }, { 22377, 10, -4 }, { -25002, 10, -4 }, { 3871, 10, -4 }, { -2906, 10, -4 }, { 2044, 10, -4 }, { -35, 10, -4 }, { -866, 10, -4 }, { -627, 10, -4 }, { 891, 10, -4 }, { -633, 10, -4 }, { -1079, 10, -3 }, { 1319, 10, -3 }, { 275, 10, -4 }, { 1084, 10, -4 }, { 11502, 10, -4 }, { -12478, 10, -4 }, { -1332, 10, -4 }, { -472, 10, -4 }, { 14631, 10, -4 }, { 1456, 10, -4 }, { -13729, 10, -4 }, { -1269, 10, -4 }, { -19521, 10, -4 }, { 23205, 10, -4 }, { 179, 10, -3 }, { -2647, 10, -4 }, { 2011, 10, -4 }, { 30431, 10, -4 }, { -3151, 10, -3 }, { 8187, 10, -4 }, { -9963, 10, -4 }, { -26, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436BE2E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 722114, 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 { 45702, 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 { "10622 236 17772722035941393215", "10912923 1 17632577175625460619", "11370993 144 18261404355804099009", "11471102 20 18337668719483897932", "11796584 16 16588572124693022754", "12107183 9 17982747285403413377", "12236239 1 17774725355022128045", "12363563 72 18336272219436400058", "12553582 1 18339928121516401646", "12596602 18 16773791524286829442", "12616971 3 18131635569208467003", "12623949 98 17318486402327556819", "13134695 92 18410853274032558652", "13140716 1 17980482579139383968", "13533116 47 18271806847904250179", "13544653 18 18336266756016174324", "13760787 5 18342738533155100893", "13955234 65 18412545448861726000", "14386348 63 17821728368770599953", "14739800 52 16342842382812893888", "14790565 3 17904490954120238140", "14863182 85 18409455804224103286", "14866123 147 17616536155447743888", "15375462 189 18059859479900830225", "15475509 84 17844259431908610128", "15806764 133 17385725820400811253", "17349148 13 17989205953859059791", "17357779 13 18187072945396764813", "17818456 19 17416140381814288409", "1813 80 18200044949073353838", "18222031 100 18271516508083554246", "200 152 18272082812469490325", "20645477 70 18334287690883848422", "20739085 24 18340505382110819208", "21033648 29 17895461631467336765", "21065201 7 16443059504551144299", "21267235 1 18411710863601513206", "221490 88 18335702681303658204", "22182313 1 18262780905460059476", "22224240 67 18129646635074894936", "23175994 123 18186805760108251605", "23559900 14 17168134607745911362", "312423 11 18338812104307857176", "314194 84 18412825780839337958", "3421961 26 18410297986764555866", "345986 75 17988363659343210776", "34797466 226 16660936551010051159", "46194498 28 17168720741774534903", "5104073 3 18337673014335241168", "5281201 14 17530967998845935677", "573450 72 16989125357601028551", "602551 16 15195280997090852029", "7064713 232 16773793662890567815", "7288768 16 16121856046420415312", "77492 1 17703514397701326157", "7970288 3 18338796689328457818" } }, { 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 }, { 1098, 10, -2 }, { 276, 10, -2 }, { 129, 10, -2 }, { 595, 10, -2 }, { 14, 10, -2 }, { -14, 10, -2 }, { 546, 10, -2 }, { 55, 10, -2 }, { -53, 10, -1 }, { -7, 10, -2 }, { 291, 10, -2 }, { 32, 10, -2 }, { 13, 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 { 921196, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2236, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 7, 6, 9, 2, 8, 5, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 0.09", "11 0.42", "12 0.08", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 0.08", "2 -0.57", "20 0.08", "21 -0.15", "22 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.45", "32 0.45", "33 0.45", "4 -0.36", "5 -0.53", "6 -0.53", "7 0.42", "8 0.06", "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 { 26, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 1 7 8 10 11 12 rings", "6 10 12 13 14 17 18 rings", "6 9 15 16 19 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 45 } } }