PC-Compound ::= { id { id cid 3571840 }, 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 { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14 }, aid2 { 11, 13, 10, 5, 10, 24, 10, 13, 33, 6, 7, 8, 15, 16, 17, 18, 19, 20, 21, 22, 23, 11, 12, 25, 26, 27, 28, 14, 29, 30, 31, 32, 34, 35, 36 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -23114, 10, -4 }, { 18701, 10, -4 }, { 25958, 10, -4 }, { 349, 10, -3 }, { 40114, 10, -4 }, { 4779, 10, -3 }, { 42803, 10, -4 }, { 44591, 10, -4 }, { -49821, 10, -4 }, { 16296, 10, -4 }, { -35557, 10, -4 }, { -5416, 10, -3 }, { -8362, 10, -4 }, { -68729, 10, -4 }, { 44701, 10, -4 }, { 58594, 10, -4 }, { 45924, 10, -4 }, { 38445, 10, -4 }, { 38773, 10, -4 }, { 53578, 10, -4 }, { 41861, 10, -4 }, { 55477, 10, -4 }, { 40218, 10, -4 }, { 22833, 10, -4 }, { -56615, 10, -4 }, { -50885, 10, -4 }, { -34698, 10, -4 }, { -33451, 10, -4 }, { -48032, 10, -4 }, { -5283, 10, -3 }, { -7421, 10, -4 }, { -881, 10, -3 }, { 2361, 10, -4 }, { -71648, 10, -4 }, { -7532, 10, -3 }, { -70354, 10, -4 } }, y { { -2685, 10, -4 }, { 14922, 10, -4 }, { -6183, 10, -4 }, { -133, 10, -3 }, { -3913, 10, -4 }, { -1667, 10, -3 }, { -26, 10, -3 }, { 7567, 10, -4 }, { 5237, 10, -4 }, { 3516, 10, -4 }, { 9963, 10, -4 }, { -6657, 10, -4 }, { 6754, 10, -4 }, { -1026, 10, -3 }, { -25086, 10, -4 }, { -15334, 10, -4 }, { -19559, 10, -4 }, { 9341, 10, -4 }, { -7882, 10, -4 }, { 475, 10, -4 }, { 5604, 10, -4 }, { 8818, 10, -4 }, { 17207, 10, -4 }, { -15291, 10, -4 }, { 13652, 10, -4 }, { 2694, 10, -4 }, { 12985, 10, -4 }, { 18733, 10, -4 }, { -15476, 10, -4 }, { -4241, 10, -4 }, { 15653, 10, -4 }, { 9815, 10, -4 }, { -10894, 10, -4 }, { -18766, 10, -4 }, { -1861, 10, -4 }, { -13009, 10, -4 } }, z { { 4598, 10, -4 }, { -4553, 10, -4 }, { 1885, 10, -4 }, { 1912, 10, -4 }, { 108, 10, -4 }, { 3767, 10, -4 }, { -14528, 10, -4 }, { 9229, 10, -4 }, { 3907, 10, -4 }, { -62, 10, -3 }, { 1113, 10, -4 }, { -4703, 10, -4 }, { 1, 10, -2 }, { -2215, 10, -4 }, { -2542, 10, -4 }, { 2532, 10, -4 }, { 14176, 10, -4 }, { -17443, 10, -4 }, { -21302, 10, -4 }, { -16423, 10, -4 }, { 19665, 10, -4 }, { 8837, 10, -4 }, { 6465, 10, -4 }, { 5117, 10, -4 }, { 2048, 10, -4 }, { 14531, 10, -4 }, { -938, 10, -3 }, { 7324, 10, -4 }, { -257, 10, -3 }, { -15313, 10, -4 }, { 6399, 10, -4 }, { -10396, 10, -4 }, { 5112, 10, -4 }, { -8455, 10, -4 }, { -4632, 10, -4 }, { 8256, 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 "0036808000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 175288, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30498, 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 { "10912923 1 18341339911341303969", "11287383 113 17632294592462687737", "117890 112 8358258142305949079", "13533116 47 18340486677707742922", "13862211 1 18334573512425718963", "14123238 8 18408042905400638329", "1420 363 18060140951278749591", "14251718 22 18413388748204373321", "14251732 16 18059570351656212985", "14251764 75 13899335058840897690", "15048467 5 8862943879613349543", "15242439 84 16660646267535314577", "15501527 16 10087639299999951939", "17834072 33 18410012152221862277", "17834072 8 16443348663002976715", "17834076 25 9799691506789285061", "17844677 252 18060143128421318521", "200 152 18342457041457476521", "20645477 70 18335139739919423210", "20767249 13 18334011683516472297", "21150785 3 18342185491939333604", "220451 1 18340496594871280779", "23081809 10 18260834769667522329", "23402539 116 18411979136022972293", "29717793 49 17822011982155850903", "300161 21 16081374093800603816", "351380 3 18412823590986194287", "42788 4 18273214192696482993", "522135 26 14996002134282024264", "5374978 207 16988839471682251936", "542803 24 9151170948334015499", "57483677 66 18342454846544701703" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27613, 10, -2 }, { 1613, 10, -2 }, { 126, 10, -2 }, { 9, 10, -1 }, { 1696, 10, -2 }, { 12, 10, -2 }, { -16, 10, -2 }, { 51, 10, -1 }, { -68, 10, -2 }, { -38, 10, -2 }, { 6, 10, -2 }, { -84, 10, -2 }, { -2, 10, -2 }, { -38, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 498517, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 18, 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, 71, 72, 53, 70, 45, 34, 25, 60, 46, 12, 66, 62, 40, 30, 7, 42, 43, 63, 29, 9, 5, 56, 32, 68, 27, 54, 52, 50, 36, 73, 58, 31, 13, 2, 75, 51, 33, 18, 65, 78, 26, 8, 57, 28, 17, 80, 55, 47, 4, 3, 6, 67, 48, 35, 21, 69, 11, 64, 16, 77, 79, 15, 74, 19, 37, 10, 38, 14, 76, 24, 20, 23, 44, 81, 22, 49, 41, 61, 39, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 -0.46", "10 0.69", "11 0.23", "13 0.53", "2 -0.57", "24 0.37", "3 -0.73", "33 0.37", "4 -0.73", "5 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 14 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 donor", "4 1 9 11 12 hydrophobe", "4 5 6 7 8 hydrophobe" } } }, count { heavy-atom 14, 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 3 } }