PC-Compounds ::= { { id { id cid 53316317 }, 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 }, element { f, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 25, 25, 25 }, aid2 { 24, 19, 25, 4, 7, 11, 9, 7, 14, 7, 8, 9, 10, 12, 13, 15, 16, 17, 18, 14, 26, 27, 28, 29, 30, 19, 31, 20, 32, 22, 33, 23, 34, 21, 21, 35, 36, 24, 37, 24, 38, 39, 40, 41 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 73279, 10, -4 }, { -55143, 10, -4 }, { 18255, 10, -4 }, { 1203, 10, -3 }, { 13171, 10, -4 }, { -2991, 10, -4 }, { 9757, 10, -4 }, { -13785, 10, -4 }, { -891, 10, -4 }, { -2728, 10, -3 }, { 32145, 10, -4 }, { -10862, 10, -4 }, { -10949, 10, -4 }, { 241, 10, -3 }, { -34767, 10, -4 }, { -32859, 10, -4 }, { 38191, 10, -4 }, { 39994, 10, -4 }, { -47834, 10, -4 }, { -45928, 10, -4 }, { -53415, 10, -4 }, { 52087, 10, -4 }, { 5389, 10, -3 }, { 59936, 10, -4 }, { -6844, 10, -3 }, { -18728, 10, -4 }, { -16577, 10, -4 }, { -6301, 10, -4 }, { -17969, 10, -4 }, { 4831, 10, -4 }, { -30512, 10, -4 }, { -27159, 10, -4 }, { 32572, 10, -4 }, { 3559, 10, -3 }, { -50263, 10, -4 }, { -63495, 10, -4 }, { 568, 10, -2 }, { 60008, 10, -4 }, { -68514, 10, -4 }, { -74698, 10, -4 }, { -72781, 10, -4 } }, y { { -1978, 10, -4 }, { -4981, 10, -4 }, { -4158, 10, -4 }, { -16053, 10, -4 }, { 19487, 10, -4 }, { 119, 10, -3 }, { 6502, 10, -4 }, { 10095, 10, -4 }, { -12741, 10, -4 }, { 5199, 10, -4 }, { -3607, 10, -4 }, { 23717, 10, -4 }, { -23458, 10, -4 }, { 27702, 10, -4 }, { 2436, 10, -4 }, { 323, 10, -3 }, { 6924, 10, -4 }, { -13591, 10, -4 }, { -2296, 10, -4 }, { -15, 10, -2 }, { -4266, 10, -4 }, { 7476, 10, -4 }, { -1304, 10, -3 }, { -2507, 10, -4 }, { -978, 10, -3 }, { 31197, 10, -4 }, { -22544, 10, -4 }, { -33381, 10, -4 }, { -23115, 10, -4 }, { 38283, 10, -4 }, { 3933, 10, -4 }, { 5328, 10, -4 }, { 14633, 10, -4 }, { -21871, 10, -4 }, { -3031, 10, -4 }, { -7914, 10, -4 }, { 15605, 10, -4 }, { -20796, 10, -4 }, { -19461, 10, -4 }, { -2353, 10, -4 }, { -11385, 10, -4 } }, z { { -3756, 10, -4 }, { -17546, 10, -4 }, { 556, 10, -4 }, { 1439, 10, -4 }, { 169, 10, -4 }, { 2062, 10, -4 }, { 87, 10, -3 }, { 2632, 10, -4 }, { 2359, 10, -4 }, { 3867, 10, -4 }, { -532, 10, -4 }, { 1945, 10, -4 }, { 3494, 10, -4 }, { 75, 10, -3 }, { -7573, 10, -4 }, { 165, 10, -2 }, { -7395, 10, -4 }, { 524, 10, -3 }, { -6382, 10, -4 }, { 17691, 10, -4 }, { 625, 10, -3 }, { -8483, 10, -4 }, { 4151, 10, -4 }, { -271, 10, -3 }, { -15599, 10, -4 }, { 2322, 10, -4 }, { 12833, 10, -4 }, { 3448, 10, -4 }, { -4893, 10, -4 }, { 202, 10, -4 }, { -17474, 10, -4 }, { 2552, 10, -3 }, { -12559, 10, -4 }, { 1074, 10, -3 }, { 27532, 10, -4 }, { 79, 10, -2 }, { -13928, 10, -4 }, { 8661, 10, -4 }, { -10475, 10, -4 }, { -10535, 10, -4 }, { -25523, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8ADD00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 858453, 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 { 35634, 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 { "10 15 17967812800027353408", "10447042 23 18260828181266740006", "10906281 52 18268451103576302834", "1100329 8 18337117881211358746", "11315181 36 17275103942666094505", "11796584 16 16660362588654780483", "11963148 33 18342730827921761750", "12011746 2 18334292076324967495", "12166972 35 17749116595208309036", "12236239 1 17847062207828490641", "12516196 113 18342454846143905136", "12788726 201 18336543816188602280", "13140716 1 18267875054115086466", "13533116 47 18337951195810630362", "13583140 156 16877950446486274218", "13862211 1 18412260623272557602", "13911987 19 18260837011439952231", "14068700 675 18131346419447439305", "14347332 77 18127135169806674446", "14787075 74 18412547595954964016", "14790565 3 18338250283636085440", "15196674 1 18264212422380819296", "15324884 4 17533492598620518889", "17349148 13 18201445782637403408", "17492 89 18122343472300037306", "1813 80 18130517369967353677", "18222031 100 18342166774118403537", "18681886 176 17988912410425115467", "19489759 90 15430039859304305249", "200 152 18335421240248913977", "20028762 73 17917989498911690751", "20197701 30 16805326595565682634", "2026 5 17629498393762913414", "21033648 29 17749659770631262757", "21236236 1 18337394829403867673", "21267235 1 18335433331420453298", "21641784 216 18041860414736319244", "23402539 116 18342458110303082765", "23522609 53 17986421994802871144", "23536379 177 15285357318975734848", "23559900 14 17312822705899520793", "23569914 2 15434223672836156621", "23569943 247 17486510208419397238", "23576562 1 18042403711129689079", "24771293 8 18201999971491291040", "283562 15 18338799992136430265", "3009799 131 18040428884808447101", "314194 84 18412266124988565947", "335352 9 18410292528182856447", "34797466 226 16009044898551788407", "3545911 37 18334019389521413366", "4098825 35 17604698951477605477", "474229 33 18408890624465529242", "484989 97 18118964931008798419", "5171179 24 18201143430253046057", "5283173 99 17240757333575729973", "57527295 17 17968922121312408521", "59755656 215 18335989675662010750" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4864, 10, -1 }, { 1538, 10, -2 }, { 201, 10, -2 }, { 12, 10, -1 }, { 502, 10, -2 }, { 74, 10, -2 }, { -1, 10, -2 }, { -487, 10, -2 }, { -436, 10, -2 }, { 41, 10, -2 }, { 15, 10, -2 }, { -215, 10, -2 }, { -14, 10, -2 }, { -101, 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 { 1090787, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2609, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.06.29" }, value ivec { 2, 9, 6, 10, 8, 5, 12, 11, 7, 3, 4, 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 { "32", "1 -0.19", "11 -0.02", "12 -0.15", "13 0.18", "14 0.16", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.19", "25 0.28", "26 0.15", "3 0.59", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.71", "5 -0.57", "7 0.11", "9 0.11" } }, { 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 { 3, 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 { "7", "1 2 acceptor", "1 4 acceptor", "3 3 5 7 cation", "5 3 4 6 7 9 rings", "6 10 15 16 19 20 21 rings", "6 11 17 18 22 23 24 rings", "6 5 6 7 8 12 14 rings" } } }, count { heavy-atom 25, 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 1 } } }