PC-Compounds ::= { { id { id cid 60193820 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { f, o, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 38, 38, 38, 39 }, aid2 { 35, 20, 57, 21, 23, 27, 38, 10, 15, 21, 16, 17, 23, 14, 19, 51, 10, 11, 12, 13, 40, 41, 14, 18, 16, 42, 43, 17, 44, 45, 15, 20, 46, 47, 48, 49, 50, 19, 22, 24, 52, 53, 26, 25, 54, 28, 27, 55, 27, 56, 29, 30, 31, 32, 33, 58, 34, 59, 35, 60, 36, 61, 37, 62, 37, 63, 39, 39, 64, 65, 66, 67, 68, 69 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 20, bottom 14, below 46, parity counterclockwise, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 34876, 10, -4 }, { -46229, 10, -4 }, { -9924, 10, -4 }, { 3126, 10, -3 }, { -54584, 10, -4 }, { -10597, 10, -4 }, { 21229, 10, -4 }, { -39942, 10, -4 }, { -5113, 10, -4 }, { -3824, 10, -4 }, { -19366, 10, -4 }, { 4797, 10, -4 }, { -1707, 10, -4 }, { -27997, 10, -4 }, { -25174, 10, -4 }, { 19449, 10, -4 }, { 13135, 10, -4 }, { -26352, 10, -4 }, { -39221, 10, -4 }, { -32975, 10, -4 }, { -4427, 10, -4 }, { -23057, 10, -4 }, { 29765, 10, -4 }, { -48925, 10, -4 }, { -32652, 10, -4 }, { 9796, 10, -4 }, { -45413, 10, -4 }, { 37617, 10, -4 }, { 13639, 10, -4 }, { 19482, 10, -4 }, { 32413, 10, -4 }, { 50288, 10, -4 }, { 27171, 10, -4 }, { 33012, 10, -4 }, { 39878, 10, -4 }, { 57752, 10, -4 }, { 36856, 10, -4 }, { -67483, 10, -4 }, { 52547, 10, -4 }, { 6615, 10, -4 }, { -8678, 10, -4 }, { 2459, 10, -4 }, { 3508, 10, -4 }, { -7705, 10, -4 }, { -4349, 10, -4 }, { -28043, 10, -4 }, { 25656, 10, -4 }, { 22922, 10, -4 }, { 16246, 10, -4 }, { 14991, 10, -4 }, { -48036, 10, -4 }, { -28619, 10, -4 }, { -33204, 10, -4 }, { -13135, 10, -4 }, { -58628, 10, -4 }, { -30008, 10, -4 }, { -51001, 10, -4 }, { 6172, 10, -4 }, { 16605, 10, -4 }, { 22547, 10, -4 }, { 54434, 10, -4 }, { 30164, 10, -4 }, { 40552, 10, -4 }, { 67616, 10, -4 }, { 47391, 10, -4 }, { -73506, 10, -4 }, { -72565, 10, -4 }, { -66985, 10, -4 }, { 58356, 10, -4 } }, y { { -48598, 10, -4 }, { 34841, 10, -4 }, { 43244, 10, -4 }, { -24121, 10, -4 }, { -42026, 10, -4 }, { 2697, 10, -3 }, { -7642, 10, -4 }, { 4565, 10, -4 }, { 3616, 10, -4 }, { 19174, 10, -4 }, { 464, 10, -4 }, { -1351, 10, -4 }, { -3114, 10, -4 }, { 10326, 10, -4 }, { 24882, 10, -4 }, { -853, 10, -4 }, { -2223, 10, -4 }, { -12009, 10, -4 }, { -9054, 10, -4 }, { 33349, 10, -4 }, { 36709, 10, -4 }, { -25587, 10, -4 }, { -18424, 10, -4 }, { -18874, 10, -4 }, { -35517, 10, -4 }, { 39532, 10, -4 }, { -32182, 10, -4 }, { -23667, 10, -4 }, { 49349, 10, -4 }, { 32407, 10, -4 }, { -33842, 10, -4 }, { -18482, 10, -4 }, { 52041, 10, -4 }, { 35098, 10, -4 }, { -38831, 10, -4 }, { -23473, 10, -4 }, { 44915, 10, -4 }, { -37964, 10, -4 }, { -33648, 10, -4 }, { 22156, 10, -4 }, { 22221, 10, -4 }, { -11779, 10, -4 }, { 4359, 10, -4 }, { 1283, 10, -4 }, { -13731, 10, -4 }, { 27858, 10, -4 }, { -5269, 10, -4 }, { 942, 10, -3 }, { 8141, 10, -4 }, { -7704, 10, -4 }, { 9522, 10, -4 }, { 43363, 10, -4 }, { 28813, 10, -4 }, { -28525, 10, -4 }, { -15645, 10, -4 }, { -4593, 10, -3 }, { 40284, 10, -4 }, { 54954, 10, -4 }, { 24764, 10, -4 }, { -37944, 10, -4 }, { -10549, 10, -4 }, { 59681, 10, -4 }, { 29547, 10, -4 }, { -19436, 10, -4 }, { 47007, 10, -4 }, { -47036, 10, -4 }, { -31685, 10, -4 }, { -33209, 10, -4 }, { -37535, 10, -4 } }, z { { 21119, 10, -4 }, { -2804, 10, -4 }, { 1783, 10, -3 }, { -27269, 10, -4 }, { 4714, 10, -4 }, { 1005, 10, -4 }, { -14057, 10, -4 }, { 4244, 10, -4 }, { -7758, 10, -4 }, { -9642, 10, -4 }, { -3429, 10, -4 }, { 3164, 10, -4 }, { -21374, 10, -4 }, { 983, 10, -4 }, { 2512, 10, -4 }, { -1189, 10, -4 }, { -24941, 10, -4 }, { -2119, 10, -4 }, { 2515, 10, -4 }, { -7534, 10, -4 }, { 8972, 10, -4 }, { -4201, 10, -4 }, { -16471, 10, -4 }, { 4858, 10, -4 }, { -189, 10, -3 }, { 6787, 10, -4 }, { 2532, 10, -4 }, { -523, 10, -3 }, { -2347, 10, -4 }, { 13856, 10, -4 }, { 2767, 10, -4 }, { -2554, 10, -4 }, { -4412, 10, -4 }, { 11791, 10, -4 }, { 13439, 10, -4 }, { 8119, 10, -4 }, { 2657, 10, -4 }, { 9239, 10, -4 }, { 16116, 10, -4 }, { -10632, 10, -4 }, { -19013, 10, -4 }, { 5701, 10, -4 }, { 12438, 10, -4 }, { -29444, 10, -4 }, { -21143, 10, -4 }, { 12683, 10, -4 }, { 6636, 10, -4 }, { -2524, 10, -4 }, { -2664, 10, -3 }, { -34236, 10, -4 }, { 7723, 10, -4 }, { -8398, 10, -4 }, { -17505, 10, -4 }, { -7489, 10, -4 }, { 8422, 10, -4 }, { -356, 10, -3 }, { -9296, 10, -4 }, { -7911, 10, -4 }, { 21026, 10, -4 }, { 776, 10, -4 }, { -872, 10, -3 }, { -11527, 10, -4 }, { 17293, 10, -4 }, { 10206, 10, -4 }, { 1047, 10, -4 }, { 10386, 10, -4 }, { 184, 10, -3 }, { 19094, 10, -4 }, { 24428, 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 "03967C1C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1188393, 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 { 6615, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10074138 170 17909546160084915056", "102385 1 18411419540297110549", "10930396 42 17834361577074973192", "1100329 8 18268434529704468945", "11534866 41 17615138015399044291", "11578080 2 17751614737182178093", "11963148 33 17836080448546184663", "12202916 173 17840849799374644405", "12608794 3 18055938506300824369", "12633046 712 18262507105167654222", "12788726 201 18120959229804177534", "12977781 61 17970038197890619695", "13692114 37 16752967061661948155", "140371 6 17986121703262881645", "14150023 79 17763180641533715807", "14725015 67 18052819440641461760", "14856354 85 18052820239826840294", "14950920 106 17831281819547537418", "150020 26 18059277855894057376", "15324884 4 17057822710454313189", "15775530 1 18337383933462221829", "15927050 60 17620759817803262343", "16728300 4 18047161280911542464", "17818456 19 17759246193824041086", "19319366 153 17756163532239019823", "19611394 137 18270680853930340946", "20028762 73 17049648228307142215", "21703447 108 18338517550860545535", "22311459 1 18339366237379209003", "22889206 1 18121498222245853522", "22956985 138 18335979874113572208", "4394409 98 17468755191236952540", "45266715 3 17759508264429308323", "469060 322 17550120168505303377", "6004065 56 18056181493853782853", "613672 6 18272089345041466959", "79837 15 17547294402046277042", "86090 222 17622466233905147868", "9981440 41 16608012310638034920" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 75691, 10, -2 }, { 1166, 10, -2 }, { 905, 10, -2 }, { 169, 10, -2 }, { 947, 10, -2 }, { 433, 10, -2 }, { 68, 10, -2 }, { -1443, 10, -2 }, { -388, 10, -2 }, { -691, 10, -2 }, { -344, 10, -2 }, { -164, 10, -2 }, { -93, 10, -2 }, { 21, 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 { 1673831, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4075, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 73, 57, 26, 56, 61, 64, 46, 69, 52, 42, 60, 48, 54, 45, 40, 72, 74, 79, 18, 22, 19, 33, 27, 58, 71, 28, 11, 41, 68, 34, 49, 76, 80, 14, 77, 12, 55, 35, 16, 38, 17, 3, 6, 20, 13, 62, 39, 59, 36, 65, 7, 78, 43, 15, 67, 32, 51, 8, 50, 25, 21, 66, 29, 47, 70, 53, 75, 81, 24, 9, 63, 44, 10, 4, 31, 30, 5, 37, 23, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.19", "10 0.3", "11 -0.18", "14 -0.33", "15 0.48", "16 0.3", "17 0.3", "19 -0.15", "2 -0.68", "20 0.28", "21 0.54", "22 -0.15", "23 0.54", "24 -0.15", "25 -0.15", "26 0.09", "27 0.08", "28 0.09", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.19", "36 -0.15", "37 -0.15", "38 0.28", "39 -0.15", "4 -0.57", "5 -0.36", "51 0.27", "54 0.15", "55 0.15", "56 0.15", "57 0.4", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "69 0.15", "7 -0.66", "8 0.03", "9 0.18" } }, { 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 { 76, 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 { "13", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 cation", "1 8 donor", "5 8 11 14 18 19 rings", "6 18 19 22 24 25 27 rings", "6 26 29 30 33 34 37 rings", "6 28 31 32 35 36 39 rings", "6 6 9 10 11 14 15 rings", "6 7 9 12 13 16 17 rings" } } }, count { heavy-atom 39, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }