PC-Compound ::= { id { id cid 9823820 }, 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 }, element { cl, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 30, 30, 30 }, aid2 { 15, 13, 18, 19, 25, 30, 29, 10, 13, 36, 13, 14, 37, 20, 28, 29, 48, 49, 11, 12, 31, 12, 32, 33, 34, 35, 15, 16, 21, 22, 38, 19, 20, 23, 21, 22, 27, 26, 39, 40, 24, 41, 25, 29, 26, 42, 28, 43, 44, 45, 46, 47 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -20471, 10, -4 }, { -57296, 10, -4 }, { 7053, 10, -4 }, { 64907, 10, -4 }, { 46138, 10, -4 }, { -66258, 10, -4 }, { -4337, 10, -3 }, { 32238, 10, -4 }, { 56047, 10, -4 }, { -79936, 10, -4 }, { -88057, 10, -4 }, { -9107, 10, -3 }, { -5567, 10, -3 }, { -30559, 10, -4 }, { -19258, 10, -4 }, { -29219, 10, -4 }, { 27926, 10, -4 }, { -5479, 10, -4 }, { 15509, 10, -4 }, { 36085, 10, -4 }, { -6618, 10, -4 }, { -1658, 10, -3 }, { 32258, 10, -4 }, { 44642, 10, -4 }, { 5273, 10, -3 }, { 48419, 10, -4 }, { 11518, 10, -4 }, { 20179, 10, -4 }, { 48907, 10, -4 }, { 65285, 10, -4 }, { -81667, 10, -4 }, { -8356, 10, -3 }, { -95019, 10, -4 }, { -100071, 10, -4 }, { -88602, 10, -4 }, { -64253, 10, -4 }, { -43794, 10, -4 }, { -37385, 10, -4 }, { 2141, 10, -4 }, { -15537, 10, -4 }, { 25989, 10, -4 }, { 54893, 10, -4 }, { 2035, 10, -4 }, { 17609, 10, -4 }, { 75512, 10, -4 }, { 62532, 10, -4 }, { 58611, 10, -4 }, { 59209, 10, -4 }, { 58334, 10, -4 } }, y { { 9213, 10, -4 }, { 77, 10, -3 }, { -6121, 10, -4 }, { 5341, 10, -4 }, { 32397, 10, -4 }, { 8009, 10, -4 }, { 5259, 10, -4 }, { -29144, 10, -4 }, { 2375, 10, -3 }, { 7972, 10, -4 }, { -4569, 10, -4 }, { 6663, 10, -4 }, { 4311, 10, -4 }, { 2462, 10, -4 }, { 39, 10, -2 }, { -1866, 10, -4 }, { -85, 10, -2 }, { -3271, 10, -4 }, { -13506, 10, -4 }, { -1677, 10, -3 }, { 1012, 10, -4 }, { -4756, 10, -4 }, { 4363, 10, -4 }, { 9087, 10, -4 }, { 996, 10, -4 }, { -11793, 10, -4 }, { -26251, 10, -4 }, { -33599, 10, -4 }, { 22454, 10, -4 }, { 12186, 10, -4 }, { 1473, 10, -3 }, { -13534, 10, -4 }, { -6342, 10, -4 }, { 12437, 10, -4 }, { 5216, 10, -4 }, { 10937, 10, -4 }, { 8371, 10, -4 }, { -326, 10, -3 }, { 2351, 10, -4 }, { -8127, 10, -4 }, { 10774, 10, -4 }, { -18004, 10, -4 }, { -30495, 10, -4 }, { -43637, 10, -4 }, { 15666, 10, -4 }, { 5386, 10, -4 }, { 20853, 10, -4 }, { 32836, 10, -4 }, { 15753, 10, -4 } }, z { { -24341, 10, -4 }, { 13676, 10, -4 }, { 1542, 10, -3 }, { -9293, 10, -4 }, { -123, 10, -4 }, { -6345, 10, -4 }, { -4745, 10, -4 }, { -8142, 10, -4 }, { 18664, 10, -4 }, { -2017, 10, -4 }, { -2419, 10, -4 }, { -11903, 10, -4 }, { 2021, 10, -4 }, { 103, 10, -4 }, { -7947, 10, -4 }, { 13295, 10, -4 }, { 352, 10, -3 }, { 10307, 10, -4 }, { 7662, 10, -4 }, { -4482, 10, -4 }, { -2804, 10, -4 }, { 18438, 10, -4 }, { 7153, 10, -4 }, { 2901, 10, -4 }, { -4981, 10, -4 }, { -8593, 10, -4 }, { 3906, 10, -4 }, { -3933, 10, -4 }, { 6798, 10, -4 }, { -21796, 10, -4 }, { 6299, 10, -4 }, { -651, 10, -3 }, { 5685, 10, -4 }, { -10183, 10, -4 }, { -2235, 10, -3 }, { -15862, 10, -4 }, { -14419, 10, -4 }, { 2022, 10, -3 }, { -9095, 10, -4 }, { 28709, 10, -4 }, { 13323, 10, -4 }, { -14768, 10, -4 }, { 7017, 10, -4 }, { -7154, 10, -4 }, { -23481, 10, -4 }, { -2992, 10, -3 }, { -2177, 10, -3 }, { 21885, 10, -4 }, { 24482, 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 "0095E64C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1156562, 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 { 55903, 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 15502375630169344761", "10165383 225 18334298678422918550", "10299344 5 17489586745680916283", "10411042 1 17908424654980330846", "10693767 8 17344365367309012558", "11181472 205 11097854039170966495", "11211813 74 18261670382037296549", "11408170 132 18059569136814146929", "11719270 70 14707206591994931209", "11991303 11 17203313517385495333", "12236239 1 17275108288508509323", "12730499 353 18409455773711309570", "13165053 68 18054220206097322087", "13685833 64 10735879465140226528", "14117953 113 18411704318435961708", "150020 25 18335145289048798631", "15183329 4 15769777966124853601", "173720 79 14418136197454541595", "18365409 1 18338799052314598447", "20157964 124 18413670209948074537", "20554085 129 16805319994453967841", "20771845 171 17060063627263799989", "21033648 29 18115306804224817344", "21049683 118 18188475987006639154", "21150785 3 18413107247985463959", "21267235 1 14836402528447613427", "21360443 126 18260269672452609715", "21521721 280 18410576167965821211", "21792934 111 16588289546321270297", "221357 26 18343305834375051976", "23516275 137 17702403783948204855", "23522609 53 17274281482420547161", "24771293 8 17530967965119590101", "255183 451 17700143097440599710", "27425 322 17845365721331985892", "3004659 81 16128654137092268826", "34797466 226 18412824660416908447", "3633792 109 18410855418307519865", "4093350 32 18410009901991367159", "439807 62 14045748110296391796", "504579 68 17917715695152134917", "6327066 14 18194964265547156976", "70251023 43 17986114011466811282" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57585, 10, -2 }, { 224, 10, -1 }, { 255, 10, -2 }, { 167, 10, -2 }, { 4451, 10, -2 }, { 88, 10, -2 }, { -22, 10, -2 }, { -1063, 10, -2 }, { -621, 10, -2 }, { -556, 10, -2 }, { -12, 10, -2 }, { -7, 10, -1 }, { -52, 10, -2 }, { 157, 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 { 1249829, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3153, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 54, 10, 80, 21, 88, 37, 76, 41, 77, 101, 71, 84, 78, 25, 29, 23, 9, 57, 82, 51, 61, 40, 48, 15, 75, 83, 81, 99, 28, 11, 74, 79, 42, 87, 12, 70, 14, 35, 93, 32, 95, 26, 64, 65, 102, 63, 52, 56, 6, 5, 90, 98, 4, 94, 73, 16, 46, 19, 55, 91, 27, 49, 86, 59, 7, 43, 47, 24, 53, 31, 89, 72, 8, 62, 38, 22, 68, 18, 92, 58, 69, 39, 2, 60, 36, 96, 30, 20, 85, 13, 33, 44, 66, 67, 97, 3, 34, 50, 17, 100, 45, 103 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "45", "1 -0.18", "10 0.05", "11 -0.2", "12 -0.2", "13 0.69", "14 0.12", "15 0.18", "16 -0.15", "18 0.08", "19 0.08", "2 -0.57", "20 0.31", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.09", "25 0.08", "26 -0.15", "27 -0.15", "28 0.16", "29 0.54", "3 -0.17", "30 0.28", "31 0.1", "32 0.1", "33 0.1", "34 0.1", "35 0.1", "36 0.37", "37 0.37", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.37", "49 0.37", "5 -0.57", "6 -0.58", "7 -0.55", "8 -0.62", "9 -0.8" } }, { 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 { 86, 10, -1 } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "1 9 donor", "6 14 15 16 18 21 22 rings", "6 17 20 23 24 25 26 rings", "6 8 17 19 20 27 28 rings" } } }, count { heavy-atom 30, 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 6 } }