PC-Compounds ::= { { id { id cid 3034396 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, element { o, o, o, o, n, n, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 21, 27, 22, 28, 23, 29, 22, 7, 11, 13, 12, 19, 43, 10, 12, 30, 9, 11, 16, 31, 10, 17, 32, 33, 34, 35, 36, 14, 15, 37, 38, 15, 18, 39, 40, 20, 41, 42, 22, 23, 19, 21, 24, 44, 45, 46, 25, 47, 26, 48, 26, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 10, bottom 12, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 9, top 11, bottom 16, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 17, bottom 10, below 32, parity counterclockwise, type tetrahedral }, planar { left 17, ltop 9, lbottom 22, right 23, rtop 3, rbottom 47, parity same, type planar } }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 5408, 10, -3 }, { -2785, 10, -3 }, { -52829, 10, -4 }, { -34735, 10, -4 }, { -1705, 10, -4 }, { 16656, 10, -4 }, { -903, 10, -4 }, { -26303, 10, -4 }, { -25846, 10, -4 }, { -11948, 10, -4 }, { -14582, 10, -4 }, { 12819, 10, -4 }, { 9655, 10, -4 }, { 23965, 10, -4 }, { 23049, 10, -4 }, { -26258, 10, -4 }, { -3668, 10, -3 }, { 35016, 10, -4 }, { 3016, 10, -3 }, { -27312, 10, -4 }, { 48706, 10, -4 }, { -33069, 10, -4 }, { -48896, 10, -4 }, { 38376, 10, -4 }, { 57018, 10, -4 }, { 51912, 10, -4 }, { 54134, 10, -4 }, { -24071, 10, -4 }, { -6256, 10, -3 }, { -2341, 10, -4 }, { -35615, 10, -4 }, { -27239, 10, -4 }, { -9821, 10, -4 }, { -11588, 10, -4 }, { -1479, 10, -3 }, { -15879, 10, -4 }, { 10086, 10, -4 }, { 8397, 10, -4 }, { 31367, 10, -4 }, { 23725, 10, -4 }, { -35211, 10, -4 }, { -17499, 10, -4 }, { 10583, 10, -4 }, { -35213, 10, -4 }, { -17881, 10, -4 }, { -29709, 10, -4 }, { -56606, 10, -4 }, { 34418, 10, -4 }, { 67599, 10, -4 }, { 5855, 10, -3 }, { 57445, 10, -4 }, { 44124, 10, -4 }, { 61129, 10, -4 }, { -16271, 10, -4 }, { -32795, 10, -4 }, { -20087, 10, -4 }, { -64802, 10, -4 }, { -58788, 10, -4 }, { -71849, 10, -4 } }, y { { -11924, 10, -4 }, { 26139, 10, -4 }, { 548, 10, -4 }, { 9505, 10, -4 }, { -18715, 10, -4 }, { 13477, 10, -4 }, { -5143, 10, -4 }, { -16964, 10, -4 }, { -2424, 10, -4 }, { 3826, 10, -4 }, { -25041, 10, -4 }, { 444, 10, -4 }, { -2725, 10, -3 }, { -7027, 10, -4 }, { -21749, 10, -4 }, { -17917, 10, -4 }, { 6281, 10, -4 }, { 1858, 10, -4 }, { 14652, 10, -4 }, { -32305, 10, -4 }, { 323, 10, -4 }, { 13953, 10, -4 }, { 7306, 10, -4 }, { 25984, 10, -4 }, { 11582, 10, -4 }, { 24204, 10, -4 }, { -15754, 10, -4 }, { 34242, 10, -4 }, { 7891, 10, -4 }, { -5947, 10, -4 }, { -21561, 10, -4 }, { -2954, 10, -4 }, { 5484, 10, -4 }, { 13662, 10, -4 }, { -35389, 10, -4 }, { -25701, 10, -4 }, { -28007, 10, -4 }, { -37423, 10, -4 }, { -26864, 10, -4 }, { -23881, 10, -4 }, { -13049, 10, -4 }, { -13167, 10, -4 }, { 21155, 10, -4 }, { -37711, 10, -4 }, { -37709, 10, -4 }, { -32634, 10, -4 }, { 13578, 10, -4 }, { 35819, 10, -4 }, { 10523, 10, -4 }, { 32812, 10, -4 }, { -26156, 10, -4 }, { -14997, 10, -4 }, { -9504, 10, -4 }, { 29241, 10, -4 }, { 36385, 10, -4 }, { 43674, 10, -4 }, { 2421, 10, -4 }, { 17801, 10, -4 }, { 8817, 10, -4 } }, z { { 2988, 10, -4 }, { 9291, 10, -4 }, { -16664, 10, -4 }, { 23604, 10, -4 }, { -3163, 10, -4 }, { -8415, 10, -4 }, { -9254, 10, -4 }, { -305, 10, -4 }, { -5606, 10, -4 }, { -344, 10, -3 }, { -626, 10, -3 }, { -7014, 10, -4 }, { -7244, 10, -4 }, { -3828, 10, -4 }, { -1793, 10, -4 }, { 1504, 10, -3 }, { 25, 10, -4 }, { -2941, 10, -4 }, { -586, 10, -3 }, { 19588, 10, -4 }, { 29, 10, -4 }, { 12317, 10, -4 }, { -5414, 10, -4 }, { -5954, 10, -4 }, { -2, 10, -3 }, { -2968, 10, -4 }, { 16691, 10, -4 }, { 20474, 10, -4 }, { -23903, 10, -4 }, { -2013, 10, -3 }, { -3914, 10, -4 }, { -1651, 10, -3 }, { 7204, 10, -4 }, { -8311, 10, -4 }, { -2706, 10, -4 }, { -17155, 10, -4 }, { -18193, 10, -4 }, { -334, 10, -3 }, { -6757, 10, -4 }, { 8944, 10, -4 }, { 18958, 10, -4 }, { 19565, 10, -4 }, { -10928, 10, -4 }, { 14275, 10, -4 }, { 18365, 10, -4 }, { 30276, 10, -4 }, { -1127, 10, -4 }, { -8256, 10, -4 }, { 2255, 10, -4 }, { -2955, 10, -4 }, { 17341, 10, -4 }, { 21052, 10, -4 }, { 22331, 10, -4 }, { 26296, 10, -4 }, { 26718, 10, -4 }, { 16642, 10, -4 }, { -33109, 10, -4 }, { -26669, 10, -4 }, { -18169, 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 "002E4D1C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 828505, 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 { 56017, 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 { "10366900 7 18130785676589847185", "11405975 8 18333450963036290466", "11513181 2 17630617716828821125", "11552529 35 18191311687444873154", "12107183 9 18266459798573245474", "12422481 6 18121214282500305226", "12596602 18 18113337539390002208", "12633257 1 18187365389978249626", "12788726 201 18202561757318307153", "13140716 1 18334580152898761102", "13583140 156 17530971293028050161", "14466204 15 18130504142042685816", "14739800 52 17987503983623163768", "14767858 380 18130773587010997629", "14790565 3 18339091479568124676", "15064981 113 17560800996566915444", "15475509 8 18056218899287920494", "17818456 19 18342741810716398488", "20739085 24 18114188540701164660", "21033648 144 18333447664026712365", "21033650 10 17274005504553867028", "21859007 373 17096911495830933245", "23559900 14 18334853956874029020", "23569917 315 18342736303904863367", "2838139 119 18188759566611899605", "3117164 225 18335424509262605530", "335352 9 18410007729117983822", "3633792 109 18263631884662895933", "392239 28 18269856335946435323", "4073 2 17677050273817602890", "44880168 125 13479402843076985416", "460360 51 18336000734827913798", "469060 322 17981918493937883203", "474 4 18411136913693573583", "5104073 3 18334576884560362362", "6328613 192 18337683009705274924", "6371009 1 18270952475518929392", "9981440 41 18271529710834290275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56337, 10, -2 }, { 1317, 10, -2 }, { 353, 10, -2 }, { 175, 10, -2 }, { 5, 10, 0 }, { 13, 10, -2 }, { -64, 10, -2 }, { -501, 10, -2 }, { 153, 10, -2 }, { -32, 10, -2 }, { -152, 10, -2 }, { -282, 10, -2 }, { -3, 10, -1 }, { -75, 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 { 1207873, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3111, 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, 12, 22, 5, 15, 24, 23, 2, 8, 26, 11, 18, 20, 27, 6, 14, 17, 10, 9, 7, 19, 21, 4, 16, 25, 3, 13 } } } } }, 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 0.27", "12 -0.33", "13 0.27", "14 -0.18", "15 0.18", "17 -0.12", "19 -0.15", "2 -0.43", "21 0.08", "22 0.71", "23 -0.07", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "28 0.28", "29 0.28", "3 -0.36", "4 -0.57", "43 0.27", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "6 0.03", "7 0.45", "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 { 72, 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 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "5 6 12 14 18 19 rings", "6 18 19 21 24 25 26 rings", "6 5 7 12 13 14 15 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 29, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }