PC-Compounds ::= { { id { id cid 42922583 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25 }, aid2 { 12, 24, 25, 6, 12, 29, 8, 10, 30, 8, 11, 7, 8, 26, 9, 27, 28, 13, 14, 11, 15, 16, 17, 20, 31, 21, 32, 18, 33, 19, 34, 23, 24, 19, 35, 36, 22, 37, 22, 38, 39, 25, 40, 41, 42 }, order { double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 26, 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, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 28254, 10, -4 }, { 56515, 10, -4 }, { 13238, 10, -4 }, { -21446, 10, -4 }, { -14123, 10, -4 }, { 1887, 10, -4 }, { 3166, 10, -4 }, { -11028, 10, -4 }, { 812, 10, -4 }, { -31965, 10, -4 }, { -27145, 10, -4 }, { 255, 10, -2 }, { 11509, 10, -4 }, { -12063, 10, -4 }, { -44889, 10, -4 }, { -35581, 10, -4 }, { 3606, 10, -3 }, { -5315, 10, -3 }, { -48599, 10, -4 }, { 9332, 10, -4 }, { -1424, 10, -3 }, { -3543, 10, -4 }, { 34598, 10, -4 }, { 49577, 10, -4 }, { 47326, 10, -4 }, { 3118, 10, -4 }, { -4132, 10, -4 }, { 13019, 10, -4 }, { 11986, 10, -4 }, { -21439, 10, -4 }, { 21596, 10, -4 }, { -20488, 10, -4 }, { -48398, 10, -4 }, { -32139, 10, -4 }, { -63306, 10, -4 }, { -55254, 10, -4 }, { 17661, 10, -4 }, { -24263, 10, -4 }, { -5239, 10, -4 }, { 25471, 10, -4 }, { 55579, 10, -4 }, { 5132, 10, -3 } }, y { { 11233, 10, -4 }, { 12878, 10, -4 }, { 5748, 10, -4 }, { 11387, 10, -4 }, { 4569, 10, -4 }, { 3092, 10, -4 }, { -11468, 10, -4 }, { 6209, 10, -4 }, { -21874, 10, -4 }, { 13208, 10, -4 }, { 888, 10, -3 }, { 9618, 10, -4 }, { -26628, 10, -4 }, { -26734, 10, -4 }, { 18121, 10, -4 }, { 9414, 10, -4 }, { 11664, 10, -4 }, { 1858, 10, -3 }, { 1431, 10, -3 }, { -36241, 10, -4 }, { -36346, 10, -4 }, { -41098, 10, -4 }, { 15273, 10, -4 }, { 10324, 10, -4 }, { 15882, 10, -4 }, { 9731, 10, -4 }, { -12982, 10, -4 }, { -13062, 10, -4 }, { 4213, 10, -4 }, { 13492, 10, -4 }, { -22959, 10, -4 }, { -23158, 10, -4 }, { 21431, 10, -4 }, { 6116, 10, -4 }, { 22335, 10, -4 }, { 14788, 10, -4 }, { -39947, 10, -4 }, { -40132, 10, -4 }, { -48583, 10, -4 }, { 17248, 10, -4 }, { 7742, 10, -4 }, { 18193, 10, -4 } }, z { { -21438, 10, -4 }, { 9905, 10, -4 }, { -4669, 10, -4 }, { -14288, 10, -4 }, { 5559, 10, -4 }, { -1351, 10, -3 }, { -18901, 10, -4 }, { -7108, 10, -4 }, { -8215, 10, -4 }, { -5682, 10, -4 }, { 6641, 10, -4 }, { -9579, 10, -4 }, { -629, 10, -4 }, { -5932, 10, -4 }, { -7561, 10, -4 }, { 17865, 10, -4 }, { 669, 10, -4 }, { 3717, 10, -4 }, { 16214, 10, -4 }, { 9242, 10, -4 }, { 394, 10, -3 }, { 11527, 10, -4 }, { 14276, 10, -4 }, { -1497, 10, -4 }, { 19455, 10, -4 }, { -22178, 10, -4 }, { -2697, 10, -3 }, { -2347, 10, -3 }, { 5295, 10, -4 }, { -24182, 10, -4 }, { -2323, 10, -4 }, { -11791, 10, -4 }, { -1727, 10, -3 }, { 27615, 10, -4 }, { 2729, 10, -4 }, { 24796, 10, -4 }, { 15145, 10, -4 }, { 5716, 10, -4 }, { 19213, 10, -4 }, { 19716, 10, -4 }, { -10104, 10, -4 }, { 29221, 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 "028EF25700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 433148, 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 { 45779, 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 { "10074138 170 18190737737932228155", "10305334 12 16836501074485944106", "1100329 8 18266736892325312666", "11070050 100 18269572579877814985", "121448 382 18341042021463623391", "12160290 23 18124609822908527359", "12422481 6 17894629223285805091", "12549972 3 17916324860557150638", "12553582 1 10015866483246742621", "12633257 1 17022906756689200728", "12788726 201 17832154092253890494", "12839892 36 18114473339692457299", "13004483 165 17688311608773744843", "13140716 1 18337392634580633719", "13692114 37 18342742940045657503", "14468879 13 16771803693184119152", "14955137 171 17838626556324470694", "15338160 23 17979355579852944536", "15842332 3 17388826559133969420", "17913733 40 18340780251780873739", "1813 80 8070025579625675368", "21033648 29 18337935823706440044", "21049683 118 18128510787010691891", "21120745 212 17325507977554622356", "21401589 2 17917991732273150177", "21403212 168 18269262487792531616", "22956985 138 17824826633181635587", "23558518 356 18052531372372448028", "23559900 14 17606978182967718349", "24893989 43 14217540346500126897", "345986 75 17393883294361536034", "427121 178 18341346516900557246", "4340502 62 18342469118984634025", "4616759 239 15446610242544472586", "469060 322 18261678198771877199", "474 4 17775847921359784840", "495365 180 18191312563892066205", "58807428 26 18335138678576860182", "59755656 520 18272367572690007508", "6009941 240 18271806870170455392", "6679774 75 17677060049290737738", "7226269 152 18050275161933545415", "81228 2 18050290563353569719", "9981440 41 17202752826236535446" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48781, 10, -2 }, { 999, 10, -2 }, { 43, 10, -1 }, { 183, 10, -2 }, { 201, 10, -2 }, { 708, 10, -2 }, { -2, 10, -2 }, { -1233, 10, -2 }, { -431, 10, -2 }, { -27, 10, -2 }, { -145, 10, -2 }, { 41, 10, -2 }, { -47, 10, -2 }, { 42, 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 { 1078505, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2629, 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, 38, 43, 37, 61, 60, 41, 50, 17, 62, 45, 56, 30, 59, 15, 9, 40, 51, 18, 57, 20, 47, 58, 46, 24, 49, 54, 42, 28, 10, 13, 31, 32, 55, 53, 22, 11, 26, 52, 3, 14, 35, 33, 19, 7, 44, 36, 29, 23, 8, 27, 34, 21, 39, 4, 16, 5, 48, 25, 12, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 -0.15", "11 0.23", "12 0.72", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.09", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.01", "25 -0.01", "29 0.37", "3 -0.73", "30 0.27", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.03", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 0.48", "7 0.14", "8 0.01", "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, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "3 4 5 8 cation", "5 2 17 23 24 25 rings", "5 4 5 8 10 11 rings", "6 10 11 15 16 18 19 rings", "6 9 13 14 20 21 22 rings" } } }, count { heavy-atom 25, 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 2 } } }