70210328 -OEChem-04232414253D 63 66 0 1 0 0 0 0 0999 V2000 -5.7641 -1.4739 -0.1679 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3519 0.1520 -1.1843 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7676 -0.2174 -1.2949 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0376 -2.3310 1.0547 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 2.1231 1.2769 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5342 -0.6068 0.4249 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4121 1.4491 1.1176 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2116 -0.1286 -1.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8106 -1.0524 -1.7293 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0656 -0.7369 0.4459 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6958 -2.9522 0.0814 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8789 0.0313 0.2698 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1071 1.1979 0.4813 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5189 0.7574 0.9421 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1572 -0.3735 0.0773 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0526 0.7200 -0.5053 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0443 1.9672 -0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2194 -1.0826 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4158 1.8742 -1.3230 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1676 -1.5470 -0.1202 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6017 -0.7714 0.5898 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4517 1.9806 1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3467 -0.5632 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8398 1.6088 1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4267 0.5170 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1028 1.2980 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 1.7399 -2.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 -1.4556 1.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2430 -1.7597 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5812 0.7179 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5259 0.7946 0.2310 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3910 -1.5649 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1486 -0.3122 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2859 1.8669 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3962 0.3659 1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 1.5459 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3377 3.0144 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 -0.7353 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 -1.9524 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 2.8257 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 -2.2097 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 2.7273 1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 2.4611 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 0.1802 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 -0.9911 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0832 -1.3584 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 1.2783 2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4714 2.5056 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 1.7324 -3.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0067 2.5835 -3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 0.8190 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 -0.9368 2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -1.4902 2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 -2.4953 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 -1.0107 -0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 -2.7134 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 -3.0765 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1334 1.6476 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8450 1.0542 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7967 -2.3201 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9986 1.4552 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4418 -1.5092 -2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9505 -1.1320 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 55 1 0 0 0 0 4 20 1 0 0 0 0 4 57 1 0 0 0 0 5 26 2 0 0 0 0 6 31 1 0 0 0 0 7 31 1 0 0 0 0 7 61 1 0 0 0 0 8 33 2 0 0 0 0 9 62 1 0 0 0 0 10 63 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 27 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 25 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 30 2 0 0 0 0 26 31 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 32 2 0 0 0 0 29 56 1 0 0 0 0 30 33 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 M END > 70210328 > 0.8 > 1 33 71 89 99 116 42 48 92 94 70 143 60 47 129 78 16 68 145 84 81 36 126 4 95 12 131 111 123 135 7 102 108 26 120 130 34 21 22 107 104 117 39 29 15 112 106 35 86 46 142 32 82 44 121 133 66 85 74 40 61 62 77 41 109 10 119 6 113 30 28 49 43 20 5 52 13 69 19 96 100 38 11 138 125 101 54 88 140 23 128 97 55 139 114 63 37 56 79 50 124 14 105 64 137 27 57 59 8 141 144 83 127 118 53 2 72 65 9 91 136 51 3 115 80 132 90 73 122 18 25 134 17 76 31 98 103 58 24 93 87 75 67 45 110 > 31 1 1.51 10 -0.77 11 -0.7 15 0.34 16 0.34 2 -0.34 20 0.28 21 0.28 24 0.14 25 -0.28 26 0.45 29 -0.29 3 -0.68 30 -0.14 31 0.62 32 -0.14 33 0.54 4 -0.68 5 -0.57 55 0.4 56 0.15 57 0.4 58 0.15 6 -0.55 60 0.15 61 0.4 62 0.5 63 0.5 7 -0.68 8 -0.57 9 -0.77 > 5.4 > 16 1 10 acceptor 1 11 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 4 1 9 10 11 anion 5 12 13 16 17 19 rings 6 12 13 14 15 18 20 rings 6 14 15 21 22 24 25 rings 6 21 25 29 30 32 33 rings > 33 > 6 > 3 > 0 > 0 > 0 > 1 > 9 > 042F531800000001 > 70.2387 > 81.433 > 10076449 9 18059584590169131590 10366900 7 18040718056593301992 11405975 8 13470389094408222982 11963148 33 18334006228909357843 12011746 2 18259704514336690154 12166972 35 17632580469849741512 12236239 1 16845573123446702392 12403259 415 18336819815066607900 12422481 6 17704070720346377543 12596602 18 17918275367924294545 12788726 201 16443340949147183348 13224815 77 18334571296660275056 13533116 47 17703789271186839176 13782708 43 18336265639847468742 13911987 19 16515402976081600723 13914758 101 8430320125853285700 14341114 176 17917992788961828648 14787075 74 18186520973310842322 14840074 17 18186240623578841375 14955137 171 17489869340631547137 15131766 46 15337119139677695321 15788980 27 15339109127027956308 16728433 281 16445282640882232415 17349148 13 17603307033701256611 17980427 23 15792018818448350727 1813 80 17748823029703559021 18222031 100 18040432209229256621 18608769 82 18341611568376177610 20028762 73 18060131076759352167 20511986 3 12468636166238932464 21033648 29 18262224544107932124 21267235 1 18131638888901493848 221357 26 18272651242785350712 23522609 53 18192740897974112720 23559900 14 17530973530658525268 2838139 119 8142090845029244307 3009799 131 15357695301537688567 350125 39 18341896289867862630 4073 2 18410015472268882579 4093350 32 16343705452718536432 4325135 7 18411703192336274623 4461854 278 18199765798461388623 46194498 28 18409448103358609724 465052 167 17632300060446614108 497634 4 18411140195164775157 5104073 3 18201711830138969419 5385378 56 12535363271812527660 54039377 194 17917155980021907302 59755656 215 18410857663858419454 > 622.88 15.19 2.37 1.72 4.99 0.32 -0.46 5.82 -1.98 1.25 0.03 -0.24 -0.51 0.31 > 1332.718 > 349.1 > 2 5 10 $$$$