PC-Compounds ::= { { id { id cid 134019 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 12, 13, 10, 18, 27, 11, 19, 28, 21, 24, 22, 40, 41, 23, 42, 43, 9, 10, 12, 11, 13, 16, 17, 14, 15, 15, 20, 21, 17, 25, 26, 22, 29, 30, 23, 31, 32, 24, 33, 34, 35, 36, 37, 38, 39 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, 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, 42, 43 }, conformers { { x { { 26554, 10, -4 }, { -26878, 10, -4 }, { 28311, 10, -4 }, { -27852, 10, -4 }, { -7943, 10, -4 }, { 58046, 10, -4 }, { -56911, 10, -4 }, { 7019, 10, -4 }, { -6954, 10, -4 }, { 14186, 10, -4 }, { -13751, 10, -4 }, { 14325, 10, -4 }, { -1464, 10, -3 }, { 6619, 10, -4 }, { -729, 10, -3 }, { 737, 10, -3 }, { -6565, 10, -4 }, { 35546, 10, -4 }, { -34712, 10, -4 }, { 1327, 10, -3 }, { -14077, 10, -4 }, { 50506, 10, -4 }, { -49752, 10, -4 }, { 5572, 10, -4 }, { 12379, 10, -4 }, { -11276, 10, -4 }, { 33422, 10, -4 }, { -33224, 10, -4 }, { 332, 10, -2 }, { 32978, 10, -4 }, { -32183, 10, -4 }, { -31952, 10, -4 }, { 24088, 10, -4 }, { -24917, 10, -4 }, { 53097, 10, -4 }, { 53419, 10, -4 }, { -52571, 10, -4 }, { -52874, 10, -4 }, { 10259, 10, -4 }, { 68019, 10, -4 }, { 55969, 10, -4 }, { -54296, 10, -4 }, { -54027, 10, -4 } }, y { { 131, 10, -2 }, { 12316, 10, -4 }, { -12971, 10, -4 }, { -1383, 10, -3 }, { 4898, 10, -3 }, { -3491, 10, -3 }, { -36656, 10, -4 }, { -368, 10, -4 }, { -588, 10, -4 }, { -12392, 10, -4 }, { -12824, 10, -4 }, { 12486, 10, -4 }, { 12034, 10, -4 }, { 25081, 10, -4 }, { 24805, 10, -4 }, { -24566, 10, -4 }, { -24781, 10, -4 }, { -25287, 10, -4 }, { -26359, 10, -4 }, { 37336, 10, -4 }, { 36929, 10, -4 }, { -22436, 10, -4 }, { -2396, 10, -3 }, { 48865, 10, -4 }, { -34197, 10, -4 }, { -34561, 10, -4 }, { -4233, 10, -4 }, { -525, 10, -3 }, { -31095, 10, -4 }, { -31302, 10, -4 }, { -32105, 10, -4 }, { -3227, 10, -3 }, { 38083, 10, -4 }, { 3747, 10, -3 }, { -16644, 10, -4 }, { -16448, 10, -4 }, { -18202, 10, -4 }, { -1811, 10, -3 }, { 58653, 10, -4 }, { -32833, 10, -4 }, { -40216, 10, -4 }, { -42108, 10, -4 }, { -42184, 10, -4 } }, z { { -89, 10, -4 }, { 153, 10, -4 }, { -129, 10, -4 }, { 13, 10, -3 }, { 11, 10, -4 }, { 169, 10, -4 }, { -18, 10, -3 }, { -26, 10, -4 }, { 38, 10, -4 }, { -69, 10, -4 }, { 63, 10, -4 }, { -49, 10, -4 }, { 83, 10, -4 }, { -3, 10, -3 }, { 34, 10, -4 }, { -46, 10, -4 }, { 2, 10, -3 }, { -165, 10, -4 }, { 154, 10, -4 }, { -74, 10, -4 }, { 54, 10, -4 }, { 121, 10, -4 }, { -12, 10, -3 }, { -52, 10, -4 }, { -92, 10, -4 }, { 5, 10, -3 }, { -229, 10, -4 }, { 235, 10, -4 }, { -9176, 10, -4 }, { 8649, 10, -4 }, { 9154, 10, -4 }, { -8671, 10, -4 }, { -125, 10, -4 }, { 105, 10, -4 }, { 9058, 10, -4 }, { -8587, 10, -4 }, { -9008, 10, -4 }, { 8606, 10, -4 }, { -85, 10, -4 }, { -143, 10, -4 }, { -8282, 10, -4 }, { 8027, 10, -4 }, { -8245, 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 "00020B8300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 82258, 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 { 7109, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10319926 262 17907554962931553810", "10411042 1 18410575088964171942", "10493431 412 17475235700350125704", "10967382 1 17978511171648663169", "1100329 8 18337956680103747201", "12107183 9 18341908381266782219", "12788726 201 18263384528833083566", "13140716 1 18411419470943786698", "13590594 115 18409739439221288883", "13785724 45 18340779207856634407", "138480 1 14951810141356494306", "13955234 65 18050010196853253667", "14508225 48 18340754979977337911", "14790565 3 17473541348810621008", "15042514 8 18267024951159463706", "15927050 60 17476082796728797590", "16087824 20 18122344576554992829", "16945 1 18122059801861295628", "20101258 96 18338244768818598954", "21049683 271 18044385043683207630", "21478907 32 18410575076078691923", "2334 1 18410575123317817077", "23559900 14 18337664343287107515", "2748010 2 18412254038939830900", "283562 15 17621029859666474313", "3091708 16 9208707291987557154", "4409770 3 18046907074454807549", "474 4 17619632818863878315", "5385378 56 17906740550746841987", "6700243 42 17771377238957773758", "77188 2 18410856594052437999", "7808743 9 17977383829429283938", "9709674 26 15455095126921138201", "9981440 41 17255965567894238360" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45727, 10, -2 }, { 792, 10, -2 }, { 73, 10, -1 }, { 59, 10, -2 }, { 178, 10, -2 }, { 758, 10, -2 }, { 0, 10, 0 }, { -1558, 10, -2 }, { 0, 10, 0 }, { -145, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -2 }, { -3, 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 { 995329, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2466, 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 { 1, 2, 6, 7, 5, 4, 8, 9, 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 { "35", "1 -0.57", "10 0.1", "11 0.1", "12 0.4", "13 0.4", "14 0.09", "15 0.09", "16 -0.15", "17 -0.15", "18 0.37", "19 0.37", "2 -0.57", "20 -0.15", "21 0.16", "22 0.27", "23 0.27", "24 0.16", "25 0.15", "26 0.15", "27 0.4", "28 0.4", "3 -0.87", "33 0.15", "34 0.15", "39 0.15", "4 -0.87", "40 0.36", "41 0.36", "42 0.36", "43 0.36", "5 -0.62", "6 -0.99", "7 -0.99", "8 0.09", "9 0.09" } }, { 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, 0 } }, { 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 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 cation", "1 7 donor", "6 5 14 15 20 21 24 rings", "6 8 9 10 11 16 17 rings", "6 8 9 12 13 14 15 rings" } } }, count { heavy-atom 24, 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 14 } } }