PC-Compounds ::= { { id { id cid 68854274 }, 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, 56, 57, 58 }, element { o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 12, 16, 13, 49, 28, 29, 14, 18, 20, 14, 16, 16, 17, 8, 9, 30, 31, 10, 32, 33, 11, 34, 35, 12, 36, 37, 13, 38, 39, 40, 41, 42, 43, 15, 17, 19, 21, 22, 23, 24, 44, 45, 46, 47, 25, 48, 26, 50, 27, 51, 25, 52, 53, 28, 54, 28, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, single, double, 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, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 7564, 10, -4 }, { 89031, 10, -4 }, { -11131, 10, -4 }, { -24741, 10, -4 }, { -833, 10, -3 }, { -14605, 10, -4 }, { 55911, 10, -4 }, { 4184, 10, -3 }, { 66556, 10, -4 }, { 31174, 10, -4 }, { 80575, 10, -4 }, { 17051, 10, -4 }, { 91262, 10, -4 }, { -21434, 10, -4 }, { -31639, 10, -4 }, { -5674, 10, -4 }, { -27605, 10, -4 }, { -2126, 10, -3 }, { -45262, 10, -4 }, { -30042, 10, -4 }, { -37536, 10, -4 }, { -19756, 10, -4 }, { -19357, 10, -4 }, { -54974, 10, -4 }, { -51105, 10, -4 }, { -16351, 10, -4 }, { -15953, 10, -4 }, { -1445, 10, -3 }, { -9761, 10, -4 }, { 56649, 10, -4 }, { 57744, 10, -4 }, { 40992, 10, -4 }, { 40089, 10, -4 }, { 65948, 10, -4 }, { 6448, 10, -3 }, { 32779, 10, -4 }, { 321, 10, -2 }, { 8116, 10, -3 }, { 82512, 10, -4 }, { 15988, 10, -4 }, { 1542, 10, -3 }, { 101203, 10, -4 }, { 90919, 10, -4 }, { -4867, 10, -3 }, { -22086, 10, -4 }, { -3815, 10, -3 }, { -34145, 10, -4 }, { -34772, 10, -4 }, { 95999, 10, -4 }, { -21268, 10, -4 }, { -20278, 10, -4 }, { -65507, 10, -4 }, { -58623, 10, -4 }, { -15362, 10, -4 }, { -14455, 10, -4 }, { -7096, 10, -4 }, { -1588, 10, -4 }, { -19226, 10, -4 } }, y { { -24852, 10, -4 }, { 1252, 10, -3 }, { 5587, 10, -3 }, { 4993, 10, -4 }, { -9987, 10, -4 }, { -30811, 10, -4 }, { -1516, 10, -3 }, { -10235, 10, -4 }, { -5065, 10, -4 }, { -2017, 10, -3 }, { -9826, 10, -4 }, { -15357, 10, -4 }, { -4, 10, -3 }, { -7304, 10, -4 }, { -15818, 10, -4 }, { -21734, 10, -4 }, { -27818, 10, -4 }, { 17956, 10, -4 }, { -12794, 10, -4 }, { 3839, 10, -4 }, { -36597, 10, -4 }, { 20317, 10, -4 }, { 28334, 10, -4 }, { -21749, 10, -4 }, { -33662, 10, -4 }, { 33057, 10, -4 }, { 41075, 10, -4 }, { 43436, 10, -4 }, { 57582, 10, -4 }, { -16845, 10, -4 }, { -24795, 10, -4 }, { -8775, 10, -4 }, { -498, 10, -4 }, { -3547, 10, -4 }, { 4607, 10, -4 }, { -29945, 10, -4 }, { -21878, 10, -4 }, { -10915, 10, -4 }, { -1966, 10, -3 }, { -14044, 10, -4 }, { -5708, 10, -4 }, { -3639, 10, -4 }, { 1307, 10, -4 }, { -349, 10, -3 }, { 5449, 10, -4 }, { 1101, 10, -3 }, { -6101, 10, -4 }, { -45988, 10, -4 }, { 18539, 10, -4 }, { 12419, 10, -4 }, { 26992, 10, -4 }, { -19427, 10, -4 }, { -40701, 10, -4 }, { 342, 10, -2 }, { 4912, 10, -3 }, { 68059, 10, -4 }, { 51496, 10, -4 }, { 55784, 10, -4 } }, z { { 4076, 10, -4 }, { 2297, 10, -4 }, { 6798, 10, -4 }, { -11343, 10, -4 }, { -3602, 10, -4 }, { 6774, 10, -4 }, { 1281, 10, -4 }, { -2169, 10, -4 }, { -3048, 10, -4 }, { 2529, 10, -4 }, { 692, 10, -4 }, { -567, 10, -4 }, { -3964, 10, -4 }, { -5125, 10, -4 }, { -985, 10, -4 }, { 2334, 10, -4 }, { 5096, 10, -4 }, { -6721, 10, -4 }, { -2685, 10, -4 }, { -24991, 10, -4 }, { 9372, 10, -4 }, { 6945, 10, -4 }, { -15843, 10, -4 }, { 1681, 10, -4 }, { 7716, 10, -4 }, { 11488, 10, -4 }, { -113, 10, -2 }, { 2365, 10, -4 }, { 20898, 10, -4 }, { 12094, 10, -4 }, { -3628, 10, -4 }, { -13004, 10, -4 }, { 2564, 10, -4 }, { -13894, 10, -4 }, { 1684, 10, -4 }, { -2189, 10, -4 }, { 13328, 10, -4 }, { 1159, 10, -3 }, { -3741, 10, -4 }, { -1141, 10, -3 }, { 4404, 10, -4 }, { -1141, 10, -4 }, { -14821, 10, -4 }, { -7129, 10, -4 }, { -32363, 10, -4 }, { -26736, 10, -4 }, { -2714, 10, -3 }, { 14129, 10, -4 }, { -828, 10, -4 }, { 14257, 10, -4 }, { -26573, 10, -4 }, { 438, 10, -4 }, { 11166, 10, -4 }, { 22228, 10, -4 }, { -1845, 10, -3 }, { 22637, 10, -4 }, { 24915, 10, -4 }, { 26108, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041AA20200000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1042132, 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 { 45843, 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 { "100830 39 18407758124037802478", "10290309 65 17833542775989157932", "10816530 145 18334869345805369187", "10937287 8 17618220611646374713", "11059845 2 17687154536859354282", "11434127 23 18270955727315231220", "11477941 20 18200861972576530030", "12293681 160 18048005530069086575", "12741549 16 18130795611466602827", "12788726 201 18260541191557887891", "13560911 43 17895471531493275144", "14068700 675 18187087303466946358", "14118638 360 18186802462059444410", "14150022 121 18410577284541026276", "14251764 75 17550110256010875768", "14512766 119 18263646174388498004", "14713325 29 18339365149729551635", "14932701 244 18408045095934147368", "15064986 96 17831847320695221507", "15289351 153 18338225000693038858", "15400415 2 17617660952467135952", "15419008 47 18201718492377004994", "20238998 120 18411419544770724371", "20771845 35 16883875908925084971", "21304253 13 18410862101166135499", "22956985 138 17395586446531746291", "249057 25 17676215671968658030", "283562 15 18334294219741261779", "3418910 222 18261686964937499852", "4197921 191 18114186389302422476", "437795 83 18413103958246334988", "4408954 64 11342299903598351540", "4616759 239 17677043659900524082", "48014 12 17968099707762706124", "5171179 24 18194104439027487799", "57527585 21 17983833632671558111", "6201320 215 18340196424587687818" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56426, 10, -2 }, { 1743, 10, -2 }, { 749, 10, -2 }, { 137, 10, -2 }, { 6742, 10, -2 }, { 1296, 10, -2 }, { -35, 10, -2 }, { -1059, 10, -2 }, { -6, 10, -1 }, { -1052, 10, -2 }, { 383, 10, -2 }, { -154, 10, -2 }, { 149, 10, -2 }, { 99, 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 { 1186645, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3166, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 54, 62, 18, 51, 38, 17, 48, 73, 69, 31, 55, 56, 47, 46, 36, 37, 41, 5, 78, 44, 88, 12, 16, 20, 43, 53, 75, 6, 42, 27, 94, 9, 83, 91, 89, 90, 65, 93, 22, 1, 74, 34, 61, 26, 19, 40, 66, 77, 85, 15, 68, 70, 92, 11, 86, 76, 13, 33, 3, 50, 29, 81, 84, 52, 30, 57, 80, 8, 49, 25, 2, 24, 7, 72, 67, 39, 10, 96, 87, 59, 82, 79, 71, 60, 14, 45, 97, 63, 35, 32, 64, 28, 23, 95, 58, 21 } } } } }, 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 -0.36", "12 0.28", "13 0.28", "14 0.41", "16 0.7", "17 0.31", "18 0.1", "19 -0.15", "2 -0.68", "20 0.37", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 0.28", "3 -0.36", "4 -0.57", "44 0.15", "48 0.15", "49 0.4", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.62" } }, { 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 { 11, 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 { "9", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "3 4 5 14 cation", "3 5 6 16 cation", "5 7 8 9 10 11 hydrophobe", "6 15 17 19 21 24 25 rings", "6 18 22 23 26 27 28 rings", "6 5 6 14 15 16 17 rings" } } }, count { heavy-atom 29, 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 } } }