PC-Compounds ::= { { id { id cid 24084440 }, 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 }, element { o, n, n, 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, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 6, 6, 9, 24, 5, 10, 5, 6, 7, 20, 8, 21, 22, 23, 12, 13, 10, 11, 14, 15, 25, 17, 26, 18, 27, 16, 28, 16, 29, 30, 19, 31, 19, 32, 33 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 20, 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 }, conformers { { x { { 3734, 10, -4 }, { 18933, 10, -4 }, { 1999, 10, -4 }, { -2324, 10, -4 }, { -6299, 10, -4 }, { 6857, 10, -4 }, { 3151, 10, -4 }, { -20845, 10, -4 }, { 2385, 10, -3 }, { 15948, 10, -4 }, { 37857, 10, -4 }, { -30189, 10, -4 }, { -25095, 10, -4 }, { 22473, 10, -4 }, { 44083, 10, -4 }, { 36369, 10, -4 }, { -43782, 10, -4 }, { -38689, 10, -4 }, { -48032, 10, -4 }, { -11245, 10, -4 }, { 12383, 10, -4 }, { -4143, 10, -4 }, { 5344, 10, -4 }, { 25451, 10, -4 }, { 44111, 10, -4 }, { -2729, 10, -3 }, { -18022, 10, -4 }, { 16588, 10, -4 }, { 54905, 10, -4 }, { 41097, 10, -4 }, { -51055, 10, -4 }, { -42003, 10, -4 }, { -58614, 10, -4 } }, y { { 31941, 10, -4 }, { 15246, 10, -4 }, { -9249, 10, -4 }, { 14525, 10, -4 }, { 416, 10, -4 }, { 21085, 10, -4 }, { 15446, 10, -4 }, { -2645, 10, -4 }, { 2634, 10, -4 }, { -8276, 10, -4 }, { 125, 10, -3 }, { 4342, 10, -4 }, { -12491, 10, -4 }, { -20137, 10, -4 }, { -10578, 10, -4 }, { -21278, 10, -4 }, { 1483, 10, -4 }, { -15351, 10, -4 }, { -8363, 10, -4 }, { 2089, 10, -3 }, { 9766, 10, -4 }, { 11609, 10, -4 }, { 25859, 10, -4 }, { 21106, 10, -4 }, { 956, 10, -3 }, { 11807, 10, -4 }, { -18013, 10, -4 }, { -28801, 10, -4 }, { -11395, 10, -4 }, { -30566, 10, -4 }, { 6859, 10, -4 }, { -23007, 10, -4 }, { -10602, 10, -4 } }, z { { 9641, 10, -4 }, { 743, 10, -3 }, { 521, 10, -4 }, { -5446, 10, -4 }, { -1693, 10, -4 }, { 4636, 10, -4 }, { -19675, 10, -4 }, { -334, 10, -4 }, { 357, 10, -3 }, { -354, 10, -4 }, { 4035, 10, -4 }, { -7981, 10, -4 }, { 8585, 10, -4 }, { -4258, 10, -4 }, { 114, 10, -4 }, { -4153, 10, -4 }, { -6707, 10, -4 }, { 9856, 10, -4 }, { 2211, 10, -4 }, { -5153, 10, -4 }, { -21099, 10, -4 }, { -26888, 10, -4 }, { -22277, 10, -4 }, { 12598, 10, -4 }, { 7252, 10, -4 }, { -15308, 10, -4 }, { 14715, 10, -4 }, { -7243, 10, -4 }, { 385, 10, -4 }, { -7197, 10, -4 }, { -12721, 10, -4 }, { 16811, 10, -4 }, { 3191, 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 "016F7FD800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 735055, 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 { 30458, 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 { "10618630 7 18410293571416894990", "12032990 46 18410013212857459046", "12236239 1 16702299065850007063", "12506688 2 18410577279586572082", "12553582 1 18272360963067927462", "12596602 18 16415469493340206970", "12760667 363 18266737970277610570", "13134695 92 18343298188916436301", "13140716 1 18125709335037307162", "13533116 47 18269559510999558699", "13544653 18 18411703157834111350", "14252887 29 17989210317767456582", "14386348 63 18334294262257989155", "14790565 3 17762900266084756088", "14866123 147 17620479000040223067", "15238133 3 18197801946081275489", "15375462 478 17418095403629721073", "15501101 241 18337106860246227188", "15848700 24 18410288099428106374", "15848702 151 18131072597643234687", "16945 1 18270956963690831020", "17349148 13 16486970739400819029", "17357779 13 18335689516849049317", "17804303 29 18333450958756991343", "1813 80 17894355462138838876", "18785283 64 18119809363652879432", "19141452 34 18411702110579931519", "200 152 17988637502479741559", "20645477 70 18337944701170803415", "21029758 11 18412260610582626697", "21041028 32 18343027674796504929", "21250096 35 18411981342971517635", "21267235 1 18341338812130525118", "21296965 67 18341612581603227104", "221490 88 18265055915007921875", "2215653 11 18335412461979313543", "23175994 123 18412829066758071877", "23184049 59 18131351912103585479", "23402539 116 17967246486407644382", "23419403 2 18264466486507345964", "23557571 272 18267308625607608910", "23559900 14 18115020789014364302", "2748010 2 18269255895049614612", "2871803 45 18262518087731527054", "474 4 16341421839564976626", "5104073 3 18199179582579298546", "6443956 14 18410858763058382137", "7364860 26 18267588090138717409", "81228 2 18048050570441663636", "9709674 26 18116997891494342115" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37518, 10, -2 }, { 834, 10, -2 }, { 247, 10, -2 }, { 109, 10, -2 }, { 366, 10, -2 }, { 113, 10, -2 }, { 26, 10, -2 }, { -496, 10, -2 }, { -33, 10, -2 }, { -116, 10, -2 }, { -33, 10, -2 }, { 2, 10, -1 }, { 43, 10, -2 }, { 108, 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 { 821471, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2009, 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 { 3, 4, 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 { "28", "1 -0.57", "10 0.18", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.55", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.63", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.12", "5 0.3", "6 0.57", "8 0.09", "9 0.12" } }, { 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 { "6", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 8 12 13 17 18 19 rings", "6 9 10 11 14 15 16 rings", "7 2 3 4 5 6 9 10 rings" } } }, count { heavy-atom 19, 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 5 } } }