65979168 -OEChem-04262413003D 38 40 0 1 0 0 0 0 0999 V2000 1.6121 -0.3924 1.7787 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8083 3.1196 1.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5892 2.7648 -0.8762 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 -1.5545 -0.2351 N 0 0 2 0 0 0 0 0 0 0 0 0 1.5962 -0.9614 -0.7369 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1096 -0.0690 -0.5688 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7875 -0.2137 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7151 -1.4740 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5654 -2.3896 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 -2.0553 0.5499 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0134 1.0014 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 -3.5056 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 -1.1753 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 2.3669 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8438 0.3103 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6714 -0.1111 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 1.1723 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5771 0.3481 -1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7696 1.6120 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6183 1.2064 -1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 0.1760 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9354 -0.1446 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 0.5580 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1048 -1.7493 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5396 -1.5479 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 -2.7191 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5301 -3.2712 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 -2.0770 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9603 1.0509 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2421 0.7554 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2039 -3.6068 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7644 -4.1906 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9493 -3.8606 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4102 4.0161 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0117 1.4931 2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 0.0375 -2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5843 2.2797 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3142 1.5585 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 34 1 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 13 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 65979168 > 0.8 > 1 53 38 121 114 20 30 106 100 65 32 117 55 119 14 54 79 28 80 24 103 124 29 57 105 17 88 58 127 60 108 63 48 86 83 45 13 43 39 59 67 18 78 87 110 50 23 129 49 64 96 94 116 66 71 52 34 47 85 70 35 9 15 25 41 37 75 126 95 111 26 102 62 91 12 42 61 7 130 5 120 99 21 115 97 74 68 33 22 84 77 81 40 118 73 113 27 51 123 10 44 76 89 46 69 19 92 16 56 82 101 36 107 122 131 11 90 3 98 112 125 2 104 6 72 128 93 4 8 31 109 > 22 1 -0.08 10 0.45 11 0.06 13 0.2 14 0.66 15 0.04 16 0.23 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 3 -0.57 34 0.5 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.81 5 -0.57 7 0.27 9 0.27 > 5 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 14 anion 5 1 5 13 15 16 rings 5 4 6 7 8 9 rings 6 15 16 17 18 19 20 rings > 20 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 03EEC32000000001 > 34.7287 > 40.724 > 10382601 240 17677334892299053914 10498660 4 18410848854816938589 10615611 76 17604445088165503204 10646746 165 18412541024829152184 10670039 82 18334581256663100244 10937287 8 18267021644593717489 11059048 146 17695918730300293073 11582403 64 16195031740435797370 11640471 11 17967808357959972394 11720765 8 17127618558166982238 11725454 13 17129268087554522978 12107183 9 18190726554438717770 12173636 292 18410849975713836279 12236239 1 17387116758038515794 12390115 104 18272102565208798713 12596602 18 16950843725148563409 12788726 201 17245561336301586570 12916748 109 18337675329327783690 13257819 101 17201615961552954784 13965767 371 17824254904261813292 14123255 52 18337673022914274569 14251757 17 17846781814650925416 14251764 38 18194120952702675464 14251764 75 18054798278177632889 14739800 52 18048298232027856472 14957384 54 17461703014129784693 15163728 17 18336562555020144662 151778 21 17836372553656526305 15342168 16 18193555563450013941 15961568 22 17547559835668751624 1741750 31 18335420192329797266 17818456 19 18264752317076383818 1798214 55 18337953381220918597 18186145 218 17917720123094988866 200 152 15051472547485362802 20510252 161 18341049709291715083 20645477 70 16701478865426871294 20671657 1 18122623843063607187 21033650 10 18264510523349830798 21713013 43 16128082460102931975 21864079 5 18337107874043138193 22122407 14 15864068797361518213 221357 26 17988924513236617673 22182937 141 18341619209017599753 23366157 5 18044367236738969723 23402539 116 18195517323320516166 235170 7 17274826890862244356 23557571 272 18270687604769441718 23559900 14 18130786695220178722 3268164 11 18200867491314060631 341906 21 18337380643316429344 38570 142 16807040782144628316 4028521 119 18202285822537762384 469060 322 18190198930464380723 474 4 17240761830617049638 5048184 11 18338518517513296497 5252454 2 18269557143976881913 5281201 14 17846508083737470060 568465 68 13334730232707417066 5895379 119 18263657306548317556 7808743 9 18410011043830636825 84936 182 18269833129626484242 9981440 41 18334570256983265275 > 393.74 9.52 3.37 1.26 3.45 0.15 0.16 6.84 -1.31 -4.07 0.25 1.16 0.23 -0.54 > 828.096 > 224.3 > 2 5 10 $$$$