PC-Compounds ::= { { id { id cid 15944887 }, 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 { s, 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, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 28, 28, 30, 30, 31, 31, 32 }, aid2 { 26, 29, 10, 11, 12, 12, 19, 38, 26, 28, 29, 32, 8, 9, 12, 33, 10, 13, 11, 14, 15, 16, 17, 34, 18, 35, 20, 36, 21, 37, 20, 39, 21, 40, 22, 24, 41, 42, 23, 43, 25, 26, 27, 44, 27, 45, 46, 29, 30, 31, 47, 32, 48, 49 }, order { single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, double, 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 { { -43469, 10, -4 }, { 57802, 10, -4 }, { 23513, 10, -4 }, { 6287, 10, -4 }, { -53615, 10, -4 }, { -68362, 10, -4 }, { 29058, 10, -4 }, { 37536, 10, -4 }, { 37378, 10, -4 }, { 51225, 10, -4 }, { 51078, 10, -4 }, { 19443, 10, -4 }, { 318, 10, -2 }, { 31484, 10, -4 }, { 59028, 10, -4 }, { 58736, 10, -4 }, { 39607, 10, -4 }, { 39148, 10, -4 }, { -5471, 10, -4 }, { 5321, 10, -3 }, { 52763, 10, -4 }, { -17826, 10, -4 }, { -29412, 10, -4 }, { -4373, 10, -4 }, { -28477, 10, -4 }, { -42361, 10, -4 }, { -1596, 10, -3 }, { -6403, 10, -3 }, { -60286, 10, -4 }, { -77667, 10, -4 }, { -86447, 10, -4 }, { -81341, 10, -4 }, { 23808, 10, -4 }, { 21191, 10, -4 }, { 20864, 10, -4 }, { 69656, 10, -4 }, { 69372, 10, -4 }, { 4657, 10, -4 }, { 35068, 10, -4 }, { 34487, 10, -4 }, { 59282, 10, -4 }, { 58724, 10, -4 }, { -17974, 10, -4 }, { 493, 10, -3 }, { -37362, 10, -4 }, { -15245, 10, -4 }, { -81292, 10, -4 }, { -97047, 10, -4 }, { -88018, 10, -4 } }, y { { 6035, 10, -4 }, { -203, 10, -4 }, { -1069, 10, -4 }, { -42, 10, -4 }, { -4029, 10, -4 }, { 6031, 10, -4 }, { 298, 10, -4 }, { 12714, 10, -4 }, { -1225, 10, -3 }, { 11765, 10, -4 }, { -11807, 10, -4 }, { -346, 10, -4 }, { 25411, 10, -4 }, { -24586, 10, -4 }, { 23298, 10, -4 }, { -23498, 10, -4 }, { 36919, 10, -4 }, { -36244, 10, -4 }, { -466, 10, -4 }, { 3586, 10, -3 }, { -35701, 10, -4 }, { -64, 10, -4 }, { -474, 10, -4 }, { -1268, 10, -4 }, { -1282, 10, -4 }, { -63, 10, -4 }, { -1679, 10, -4 }, { -2171, 10, -4 }, { 3225, 10, -4 }, { -5047, 10, -4 }, { -233, 10, -3 }, { 3063, 10, -4 }, { 913, 10, -4 }, { 26406, 10, -4 }, { -25185, 10, -4 }, { 22554, 10, -4 }, { -2315, 10, -3 }, { 556, 10, -4 }, { 46702, 10, -4 }, { -45747, 10, -4 }, { 44818, 10, -4 }, { -44777, 10, -4 }, { 291, 10, -4 }, { -1609, 10, -4 }, { -1583, 10, -4 }, { -2299, 10, -4 }, { -9268, 10, -4 }, { -4393, 10, -4 }, { 526, 10, -3 } }, z { { -11809, 10, -4 }, { -583, 10, -4 }, { 17169, 10, -4 }, { 1173, 10, -4 }, { 9758, 10, -4 }, { -21847, 10, -4 }, { -5891, 10, -4 }, { -4912, 10, -4 }, { -6416, 10, -4 }, { -2193, 10, -4 }, { -362, 10, -3 }, { 5619, 10, -4 }, { -6553, 10, -4 }, { -9562, 10, -4 }, { -977, 10, -4 }, { -3816, 10, -4 }, { -5404, 10, -4 }, { -9821, 10, -4 }, { 9035, 10, -4 }, { -2591, 10, -4 }, { -6927, 10, -4 }, { 2788, 10, -4 }, { 10544, 10, -4 }, { 2282, 10, -3 }, { 24438, 10, -4 }, { 4203, 10, -4 }, { 30577, 10, -4 }, { 824, 10, -4 }, { -11438, 10, -4 }, { 268, 10, -3 }, { -778, 10, -3 }, { -19489, 10, -4 }, { -15524, 10, -4 }, { -8711, 10, -4 }, { -1181, 10, -3 }, { 1174, 10, -4 }, { -1606, 10, -4 }, { -8851, 10, -4 }, { -6677, 10, -4 }, { -12256, 10, -4 }, { -1676, 10, -4 }, { -7109, 10, -4 }, { -8063, 10, -4 }, { 28293, 10, -4 }, { 307, 10, -2 }, { 41398, 10, -4 }, { 11996, 10, -4 }, { -6776, 10, -4 }, { -27778, 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 "00F34CB700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 976915, 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 { 55971, 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 12468644902977463085", "10411042 1 18122910829412124550", "10835480 77 18336831982355003569", "10951579 204 17241045375509801909", "11069576 57 17774730749221938838", "11135609 127 18269829972947262964", "11386260 185 18260550030447491932", "11475781 23 17530683216865726003", "11505856 67 16606059114689734908", "11828532 37 17386016095221783017", "12082328 90 18413672405937021849", "12133447 93 14476696187229861481", "12166972 35 18130789997733050770", "13533116 47 18060138721721400162", "14118638 360 18202570561721747440", "14294032 229 16055503599270572009", "14347332 77 17346317047275593433", "14556957 393 17988375840282958129", "14767858 380 17489592289982535529", "150020 25 18113335311246435143", "15119646 104 18060143102714649003", "15183329 4 18114743729495766011", "15301273 46 12391519676726298113", "15320294 125 17059763417291844734", "15684393 108 18200582731521234711", "1577012 14 17989218027344516481", "19311894 1 17760646967237709852", "20157964 124 18411421734813726644", "20554085 129 16515398573539539417", "20721686 124 18333729135637526386", "20721686 146 17314238954966672404", "21033648 29 17168426072742894416", "21223535 225 18043533811562688077", "21344244 78 18059286562319754432", "21585481 104 18339640028644122853", "21781055 127 15357973413528963728", "21859007 373 17458056071245885877", "21968339 14 18341332279680693744", "23081809 10 17704077270382045435", "23522609 53 17416713339395035145", "23559900 14 17458924690243773714", "24771750 20 17611481018086752909", "255183 451 18057617460687988678", "3044373 193 18260272974791226644", "3388396 114 18271541874145431544", "34797466 226 18334575755089334465", "3534868 343 18130801022909182024", "3633792 109 18411983525152274035", "4015057 19 18410867554782701817", "4066623 53 17968654917964020188", "4093350 32 18408880758820096885", "4098825 35 18341895131092096489", "4149490 64 18410293644052226330", "4366758 6 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"ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 143409, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3345, 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 { 2, 25, 8, 11, 18, 13, 5, 23, 14, 20, 17, 3, 10, 4, 16, 19, 26, 9, 12, 15, 1, 21, 24, 22, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.08", "10 0.08", "11 0.08", "12 0.57", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.17", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.05", "24 -0.15", "25 -0.15", "26 0.33", "27 -0.15", "28 0.23", "29 0.3", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.16", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.57", "7 0.35", "8 -0.14", "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 { 44, 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 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "5 1 5 26 28 29 rings", "6 19 22 23 24 25 27 rings", "6 2 7 8 9 10 11 rings", "6 6 28 29 30 31 32 rings", "6 8 10 13 15 17 20 rings", "6 9 11 14 16 18 21 rings" } } }, count { heavy-atom 32, 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 2 } } }