PC-Compounds ::= { { id { id cid 53316308 }, 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, 50, 51, 52, 53, 54, 55 }, element { f, f, f, f, 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, h, 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, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 32, 32, 32 }, aid2 { 30, 31, 31, 31, 18, 32, 18, 11, 13, 14, 10, 14, 14, 21, 39, 12, 15, 33, 12, 17, 18, 16, 34, 35, 19, 20, 22, 23, 36, 37, 38, 25, 40, 26, 41, 29, 42, 43, 24, 44, 27, 45, 28, 31, 30, 46, 30, 47, 28, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 12, bottom 15, below 33, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -25888, 10, -4 }, { 41253, 10, -4 }, { 19703, 10, -4 }, { 30061, 10, -4 }, { -42338, 10, -4 }, { -32267, 10, -4 }, { 2379, 10, -4 }, { -9895, 10, -4 }, { 10808, 10, -4 }, { -20849, 10, -4 }, { -8792, 10, -4 }, { -2, 10, 0 }, { 15492, 10, -4 }, { 618, 10, -4 }, { -22205, 10, -4 }, { 25705, 10, -4 }, { -7695, 10, -4 }, { -32111, 10, -4 }, { -34855, 10, -4 }, { -10799, 10, -4 }, { 10124, 10, -4 }, { 23717, 10, -4 }, { 37173, 10, -4 }, { 33195, 10, -4 }, { -36102, 10, -4 }, { -12044, 10, -4 }, { 4665, 10, -3 }, { 44662, 10, -4 }, { 22815, 10, -4 }, { -24696, 10, -4 }, { 31075, 10, -4 }, { -54892, 10, -4 }, { -29846, 10, -4 }, { 15543, 10, -4 }, { 18489, 10, -4 }, { -1041, 10, -4 }, { -17325, 10, -4 }, { -3966, 10, -4 }, { 18017, 10, -4 }, { -43836, 10, -4 }, { -82, 10, -3 }, { 892, 10, -3 }, { 1546, 10, -4 }, { 14832, 10, -4 }, { 38919, 10, -4 }, { -4595, 10, -3 }, { -3165, 10, -4 }, { 55584, 10, -4 }, { 52166, 10, -4 }, { 22366, 10, -4 }, { 24253, 10, -4 }, { 31612, 10, -4 }, { -54085, 10, -4 }, { -58163, 10, -4 }, { -62273, 10, -4 } }, y { { 46776, 10, -4 }, { 32394, 10, -4 }, { 29749, 10, -4 }, { 25948, 10, -4 }, { -16739, 10, -4 }, { -1979, 10, -4 }, { -19923, 10, -4 }, { -14273, 10, -4 }, { -24124, 10, -4 }, { -8811, 10, -4 }, { -17632, 10, -4 }, { -12306, 10, -4 }, { -23386, 10, -4 }, { -19129, 10, -4 }, { 6158, 10, -4 }, { -12937, 10, -4 }, { -21806, 10, -4 }, { -9546, 10, -4 }, { 11999, 10, -4 }, { 14039, 10, -4 }, { -24104, 10, -4 }, { 337, 10, -4 }, { -16523, 10, -4 }, { 10026, 10, -4 }, { 25719, 10, -4 }, { 27759, 10, -4 }, { -6834, 10, -4 }, { 6441, 10, -4 }, { -29996, 10, -4 }, { 33599, 10, -4 }, { 24219, 10, -4 }, { -15116, 10, -4 }, { -13625, 10, -4 }, { -24094, 10, -4 }, { -33391, 10, -4 }, { -15049, 10, -4 }, { -21754, 10, -4 }, { -32075, 10, -4 }, { -29917, 10, -4 }, { 5991, 10, -4 }, { 9792, 10, -4 }, { -13877, 10, -4 }, { -29998, 10, -4 }, { 3193, 10, -4 }, { -2683, 10, -3 }, { 30269, 10, -4 }, { 33903, 10, -4 }, { -963, 10, -3 }, { 13832, 10, -4 }, { -29942, 10, -4 }, { -4034, 10, -3 }, { -24246, 10, -4 }, { -18353, 10, -4 }, { -469, 10, -3 }, { -21392, 10, -4 } }, z { { -1585, 10, -3 }, { 7399, 10, -4 }, { 622, 10, -3 }, { 24891, 10, -4 }, { 1042, 10, -3 }, { 2514, 10, -3 }, { 4668, 10, -4 }, { -15259, 10, -4 }, { -171, 10, -2 }, { -7031, 10, -4 }, { 13031, 10, -4 }, { 7688, 10, -4 }, { 10363, 10, -4 }, { -929, 10, -3 }, { -9407, 10, -4 }, { 6815, 10, -4 }, { 27519, 10, -4 }, { 15623, 10, -4 }, { -10042, 10, -4 }, { -1095, 10, -3 }, { -31346, 10, -4 }, { 10611, 10, -4 }, { -272, 10, -4 }, { 7318, 10, -4 }, { -12222, 10, -4 }, { -1313, 10, -3 }, { -3564, 10, -4 }, { 23, 10, -3 }, { -37193, 10, -4 }, { -13765, 10, -4 }, { 11381, 10, -4 }, { 17103, 10, -4 }, { -11098, 10, -4 }, { 21284, 10, -4 }, { 7004, 10, -4 }, { 32989, 10, -4 }, { 32707, 10, -4 }, { 28329, 10, -4 }, { -12969, 10, -4 }, { -8892, 10, -4 }, { -10377, 10, -4 }, { -35101, 10, -4 }, { -3478, 10, -3 }, { 1619, 10, -3 }, { -3237, 10, -4 }, { -12721, 10, -4 }, { -14296, 10, -4 }, { -9071, 10, -4 }, { -2432, 10, -4 }, { -48128, 10, -4 }, { -33889, 10, -4 }, { -34106, 10, -4 }, { 27525, 10, -4 }, { 1653, 10, -3 }, { 12038, 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 "032D8AD400000011" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 826817, 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 { 30447, 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 { "10006869 2 17969202496472004363", "1100329 8 17394715186397405946", "11221954 11 18337376141758114852", "11578080 2 17913793642734154135", "11763715 3 18042410299119897558", "12107698 1 18336536188226587178", "12293681 4 17545034905841393954", "12422481 6 18337682996514248977", "12539773 59 16109824257548051604", "12633257 1 17026260121304215562", "12788726 201 17316519204295234111", "133893 2 16915376585335171558", "13583140 156 18338233748128189671", "15219462 58 18115009819393609975", "15840311 113 17914085078499739059", "17974551 9 17752469985113267458", "21033648 144 18270959175868215202", "21033648 29 17458334290817176051", "21987440 362 13682124071488575938", "23536364 44 18123769569156569486", "238 59 18128235823309993492", "3187 122 17749941267278008085", "35225 105 16516227635213281048", "392239 28 17967813838670434939", "469060 322 17402318773513652018", "5081480 168 17129323964894226366", "5252454 2 17913766391235577384", "59444896 2 16975067276954651639", "6004065 56 17898572244816040491" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60277, 10, -2 }, { 851, 10, -2 }, { 469, 10, -2 }, { 293, 10, -2 }, { 31, 10, -2 }, { 462, 10, -2 }, { 146, 10, -2 }, { 194, 10, -2 }, { -229, 10, -2 }, { 74, 10, -2 }, { 112, 10, -2 }, { -41, 10, -2 }, { -199, 10, -2 }, { 512, 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 { 1291442, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3344, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 17, 67, 2, 27, 9, 51, 59, 69, 48, 66, 53, 7, 65, 11, 57, 28, 38, 29, 36, 4, 54, 43, 26, 16, 49, 50, 35, 19, 32, 70, 3, 40, 44, 60, 61, 45, 20, 22, 10, 33, 46, 24, 58, 6, 18, 62, 12, 63, 68, 55, 34, 31, 8, 30, 39, 41, 42, 52, 56, 25, 47, 23, 64, 21, 13, 1, 37, 5, 15, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.19", "10 0.53", "11 -0.04", "12 -0.12", "13 0.51", "14 0.55", "15 -0.14", "16 -0.14", "17 0.14", "18 0.71", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.37", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.34", "30 0.19", "31 1.16", "32 0.28", "39 0.4", "4 -0.34", "40 0.15", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "6 -0.57", "7 -0.52", "8 -0.7", "9 -0.82" } }, { 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 { 84, 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 { "6", "1 6 acceptor", "1 9 donor", "4 7 8 9 14 cation", "6 15 19 20 25 26 30 rings", "6 16 22 23 24 27 28 rings", "6 7 8 10 11 12 14 rings" } } }, count { heavy-atom 32, 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 } } }