PC-Compounds ::= { { id { id cid 70679348 }, 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, 70, 71, 72, 73 }, element { cl, o, o, o, o, o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 31, 32, 32, 34, 35, 35, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 30, 11, 17, 20, 31, 37, 33, 67, 34, 38, 33, 10, 14, 16, 20, 23, 24, 11, 12, 39, 15, 40, 13, 41, 42, 14, 43, 44, 45, 46, 20, 47, 48, 18, 25, 18, 26, 49, 27, 21, 22, 28, 50, 23, 51, 52, 24, 53, 54, 55, 56, 57, 58, 29, 59, 31, 32, 30, 62, 33, 60, 61, 30, 63, 34, 35, 64, 36, 36, 65, 66, 68, 69, 70, 71, 72, 73 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, 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, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 11, bottom 12, below 39, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 15, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 18, bottom 26, below 49, parity clockwise, 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, 70, 71, 72, 73 }, conformers { { x { { -62472, 10, -4 }, { -10592, 10, -4 }, { 13915, 10, -4 }, { -23282, 10, -4 }, { 84728, 10, -4 }, { -14213, 10, -4 }, { 82491, 10, -4 }, { -30097, 10, -4 }, { 3117, 10, -3 }, { -16457, 10, -4 }, { -6375, 10, -4 }, { -14823, 10, -4 }, { -24147, 10, -4 }, { -36076, 10, -4 }, { 7689, 10, -4 }, { -37266, 10, -4 }, { -15865, 10, -4 }, { -31065, 10, -4 }, { 56081, 10, -4 }, { 17801, 10, -4 }, { 50359, 10, -4 }, { 44744, 10, -4 }, { 41616, 10, -4 }, { 36096, 10, -4 }, { -51409, 10, -4 }, { -11023, 10, -4 }, { -39132, 10, -4 }, { 64192, 10, -4 }, { -59177, 10, -4 }, { -53019, 10, -4 }, { -14977, 10, -4 }, { -2529, 10, -4 }, { 77902, 10, -4 }, { -10439, 10, -4 }, { 2011, 10, -4 }, { -1945, 10, -4 }, { -18325, 10, -4 }, { -26089, 10, -4 }, { -15613, 10, -4 }, { -6183, 10, -4 }, { -18322, 10, -4 }, { -4561, 10, -4 }, { -26964, 10, -4 }, { -19416, 10, -4 }, { -42928, 10, -4 }, { -41398, 10, -4 }, { 848, 10, -3 }, { 10251, 10, -4 }, { -11605, 10, -4 }, { 62581, 10, -4 }, { 44315, 10, -4 }, { 58409, 10, -4 }, { 48885, 10, -4 }, { 38448, 10, -4 }, { 37245, 10, -4 }, { 47631, 10, -4 }, { 41985, 10, -4 }, { 2798, 10, -3 }, { -56756, 10, -4 }, { 65644, 10, -4 }, { 59025, 10, -4 }, { -34561, 10, -4 }, { -70004, 10, -4 }, { 662, 10, -4 }, { 863, 10, -3 }, { 1639, 10, -4 }, { 93738, 10, -4 }, { -7386, 10, -4 }, { -21909, 10, -4 }, { -22316, 10, -4 }, { -27887, 10, -4 }, { -34688, 10, -4 }, { -24888, 10, -4 } }, y { { -20513, 10, -4 }, { 6702, 10, -4 }, { 13342, 10, -4 }, { -17352, 10, -4 }, { -17961, 10, -4 }, { -43452, 10, -4 }, { 198, 10, -4 }, { 25848, 10, -4 }, { 16366, 10, -4 }, { 28479, 10, -4 }, { 20267, 10, -4 }, { 43656, 10, -4 }, { 46821, 10, -4 }, { 37724, 10, -4 }, { 20548, 10, -4 }, { 14552, 10, -4 }, { 334, 10, -4 }, { 2304, 10, -4 }, { 4947, 10, -4 }, { 16431, 10, -4 }, { 1534, 10, -4 }, { 8801, 10, -4 }, { 12868, 10, -4 }, { 19984, 10, -4 }, { 1494, 10, -3 }, { -14061, 10, -4 }, { -8247, 10, -4 }, { -6733, 10, -4 }, { 4206, 10, -4 }, { -7336, 10, -4 }, { -22214, 10, -4 }, { -19075, 10, -4 }, { -7418, 10, -4 }, { -35382, 10, -4 }, { -32244, 10, -4 }, { -40397, 10, -4 }, { -17327, 10, -4 }, { -51142, 10, -4 }, { 26305, 10, -4 }, { 24389, 10, -4 }, { 48888, 10, -4 }, { 4687, 10, -3 }, { 5738, 10, -3 }, { 44169, 10, -4 }, { 42605, 10, -4 }, { 35409, 10, -4 }, { 13681, 10, -4 }, { 30663, 10, -4 }, { 4694, 10, -4 }, { 13745, 10, -4 }, { -7608, 10, -4 }, { -45, 10, -3 }, { 12035, 10, -4 }, { 25, 10, -4 }, { 9964, 10, -4 }, { 21871, 10, -4 }, { 29166, 10, -4 }, { 22207, 10, -4 }, { 23897, 10, -4 }, { -5417, 10, -4 }, { -16247, 10, -4 }, { -17417, 10, -4 }, { 5148, 10, -4 }, { -12859, 10, -4 }, { -36147, 10, -4 }, { -50642, 10, -4 }, { -187, 10, -2 }, { -16807, 10, -4 }, { -26164, 10, -4 }, { -8475, 10, -4 }, { -56867, 10, -4 }, { -44607, 10, -4 }, { -58132, 10, -4 } }, z { { 17834, 10, -4 }, { -5439, 10, -4 }, { -19616, 10, -4 }, { -14995, 10, -4 }, { 9721, 10, -4 }, { -16379, 10, -4 }, { -382, 10, -3 }, { -488, 10, -4 }, { -4358, 10, -4 }, { 4247, 10, -4 }, { -3885, 10, -4 }, { 2322, 10, -4 }, { -9268, 10, -4 }, { -6562, 10, -4 }, { 2078, 10, -4 }, { 3139, 10, -4 }, { 6257, 10, -4 }, { 6979, 10, -4 }, { 5155, 10, -4 }, { -8322, 10, -4 }, { -8687, 10, -4 }, { 1478, 10, -3 }, { -13998, 10, -4 }, { 8984, 10, -4 }, { 3239, 10, -4 }, { 5273, 10, -4 }, { 11839, 10, -4 }, { 10715, 10, -4 }, { 7613, 10, -4 }, { 12096, 10, -4 }, { -5331, 10, -4 }, { 15137, 10, -4 }, { 456, 10, -3 }, { -6073, 10, -4 }, { 14394, 10, -4 }, { 379, 10, -3 }, { -28362, 10, -4 }, { -14571, 10, -4 }, { 1497, 10, -3 }, { -1405, 10, -3 }, { 11313, 10, -4 }, { 377, 10, -4 }, { -9678, 10, -4 }, { -18795, 10, -4 }, { 469, 10, -4 }, { -15847, 10, -4 }, { 10563, 10, -4 }, { 5375, 10, -4 }, { 15377, 10, -4 }, { 4107, 10, -4 }, { -8028, 10, -4 }, { -15847, 10, -4 }, { 24402, 10, -4 }, { 16745, 10, -4 }, { -23603, 10, -4 }, { -15727, 10, -4 }, { 787, 10, -3 }, { 15929, 10, -4 }, { 142, 10, -4 }, { 21506, 10, -4 }, { 9033, 10, -4 }, { 15493, 10, -4 }, { 7613, 10, -4 }, { 23459, 10, -4 }, { 22069, 10, -4 }, { 3272, 10, -4 }, { 5912, 10, -4 }, { -28732, 10, -4 }, { -33712, 10, -4 }, { -33402, 10, -4 }, { -23711, 10, -4 }, { -12786, 10, -4 }, { -6234, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04367B3400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1332033, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 661, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11135926 11 18337386021206886533", "11377469 6 17676200291084369004", "11513181 2 18198334053093887710", "12156800 1 16410924052309751101", "12633046 712 17464543374987506099", "12788726 201 18262535787102090268", "131258 38 17102852462077879227", "13383668 90 15140680280637726387", "140371 6 17189249397265349945", "14659021 117 18267568286614111032", "14725015 67 18408325510117785265", "14866123 147 18341049734977538303", "15131766 46 15794292789168087596", "15361156 5 18263649623152037016", "15419009 47 18341044130757256930", "15439362 3 17542499431859366117", "15815584 197 18118715217251522843", "16728300 4 18113612379148948035", "19311894 1 18267575995774939487", "3178227 256 18048057422032775059", "3298306 158 18339361842551732797", "3383291 50 18413111649704898450", "3504750 166 18128251379508473711", "4017518 198 18196084448820620670", "5080951 261 17631996624901309740", "5085150 59 18337669698868141352", "508706 21 18343588460614060038", "5265222 85 18409732876796454048", "563151 74 15338854061599297716", "57527293 21 17845653801789426196", "6669772 16 18058733481262663222", "9896288 288 18268995280217923273" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 73871, 10, -2 }, { 1582, 10, -2 }, { 611, 10, -2 }, { 173, 10, -2 }, { 3544, 10, -2 }, { 167, 10, -2 }, { 69, 10, -2 }, { 214, 10, -2 }, { -614, 10, -2 }, { -691, 10, -2 }, { 212, 10, -2 }, { -58, 10, -2 }, { 123, 10, -2 }, { -65, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1575556, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4083, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 59, 64, 69, 44, 62, 21, 34, 10, 63, 33, 56, 13, 39, 68, 46, 24, 31, 54, 29, 61, 52, 65, 48, 12, 43, 23, 38, 36, 32, 26, 60, 57, 45, 67, 8, 25, 40, 49, 27, 15, 41, 5, 42, 30, 53, 9, 66, 37, 47, 17, 51, 11, 28, 6, 20, 58, 18, 4, 55, 50, 1, 7, 19, 22, 14, 16, 35, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "40", "1 -0.18", "10 0.37", "11 0.28", "14 0.37", "15 0.06", "16 0.1", "17 0.57", "18 -0.14", "2 -0.56", "20 0.57", "23 0.3", "24 0.3", "25 -0.15", "26 -0.14", "27 -0.15", "28 0.06", "29 -0.15", "3 -0.57", "30 0.18", "31 0.08", "32 -0.15", "33 0.66", "34 0.08", "35 -0.15", "36 -0.15", "37 0.28", "38 0.28", "4 -0.36", "5 -0.65", "59 0.15", "6 -0.36", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.5", "7 -0.57", "8 -0.84", "9 -0.66" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 104, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "3 5 7 33 anion", "5 8 10 12 13 14 rings", "6 16 18 25 27 29 30 rings", "6 26 31 32 34 35 36 rings", "6 9 19 21 22 23 24 rings", "7 2 8 10 11 16 17 18 rings" } } }, count { heavy-atom 38, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }