69840403 -OEChem-05052423013D 58 61 0 0 0 0 0 0 0999 V2000 -1.0548 -0.2339 -1.8160 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4994 -2.9725 -0.2241 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6258 2.0514 -1.1507 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 3.7732 0.0541 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 1.8656 1.0092 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 -2.5275 1.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 -2.1038 -0.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6601 -1.2027 1.1962 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 1.5434 -0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7366 -0.8665 -2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7054 -0.0340 -1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8225 0.9511 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5219 -2.3916 -1.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6451 0.9973 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 1.3540 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7441 1.3585 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 -2.8361 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 2.0220 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6618 1.0437 -1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0807 1.8649 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3096 1.2352 1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 -1.8993 1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 -2.0069 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 2.0558 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 2.3707 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0041 1.3923 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -2.6208 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 -3.5577 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -3.4501 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3053 2.2569 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5340 1.6271 2.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5318 2.1380 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 -1.0056 2.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8637 2.4296 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 -2.7060 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4461 -1.9158 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7355 -0.6489 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7815 -0.5989 -3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3669 -2.8871 -2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6265 -2.7082 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4731 2.2742 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 0.5513 -2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9222 1.9766 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5431 0.8379 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0714 -1.4462 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 2.8862 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7029 1.1419 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 -4.2227 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 -4.0529 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0814 2.6569 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7106 1.5343 3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4850 2.4436 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 -0.2249 2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 -0.4962 2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 -1.5900 3.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 -3.7661 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7749 -2.3280 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1571 -1.5968 -0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 34 1 0 0 0 0 4 34 1 0 0 0 0 5 34 1 0 0 0 0 6 27 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 58 1 0 0 0 0 8 36 2 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 23 2 0 0 0 0 17 28 1 0 0 0 0 18 25 1 0 0 0 0 18 41 1 0 0 0 0 19 26 2 0 0 0 0 19 42 1 0 0 0 0 20 30 1 0 0 0 0 20 43 1 0 0 0 0 21 31 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 22 33 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 34 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 32 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 M END > 69840403 > 1 > 1 81 45 15 79 10 96 105 60 35 12 65 121 42 55 77 72 116 82 32 62 102 8 106 89 2 16 90 91 41 92 46 11 43 44 74 73 34 100 128 119 19 58 87 109 126 48 7 53 123 3 23 54 39 63 33 68 88 76 80 22 67 27 125 26 61 86 114 18 98 69 111 120 6 108 4 83 25 66 9 17 117 115 24 37 47 127 118 14 85 75 40 28 5 59 97 64 29 112 84 95 51 20 49 56 94 122 101 52 30 13 124 57 31 78 50 21 99 36 38 107 93 110 103 71 113 70 104 > 49 1 -0.08 10 0.18 11 -0.14 12 0.17 13 0.23 14 0.33 15 0.05 16 0.05 17 0.1 18 -0.15 19 -0.15 2 -0.33 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 0.14 34 1.16 35 0.34 36 0.66 4 -0.34 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 58 0.5 6 -0.36 7 -0.65 8 -0.57 9 -0.57 > 10 > 9 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 36 anion 5 1 9 11 12 14 rings 6 15 20 21 30 31 32 rings 6 16 18 19 24 25 26 rings 6 17 22 23 27 28 29 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0429AE1300000001 > 89.3328 > 45.736 > 10190108 129 18193289701011636531 1100329 8 18339078185810809047 11513181 2 18272650203409378654 11578080 2 18059284465922319266 12422481 6 17894921736512875051 12788726 201 17687198894806553429 13140716 1 18335422356877308783 133893 2 17824513367362771431 13627175 23 18129945573351675169 14400156 350 17981043012880682557 14790565 3 18339078194711642207 14840074 17 18265614269620363815 14955137 171 18122069693572184311 15001296 14 18408316670626144595 15160630 1 18265073464597838212 15297060 5 18059566941447626562 15927050 60 18411421742997797806 16067690 210 16630518493076321779 16112460 7 18410854356384915914 20691752 17 17095514111126056214 20764821 26 18334288799671414350 21796203 349 17905068957495805891 3380486 145 16896809557883986283 3411729 13 18187368675813035729 3633792 109 18264747910788110997 3680242 22 18189039924870921170 4073 2 18270119162075608004 4112364 45 18269287759918737225 437795 51 18188221904834936224 469060 322 16733824349900595191 5265222 85 17901687169678659324 59755656 520 18409450319060652061 > 704.15 12.87 4.88 1.89 1.12 2.02 0.24 -10.8 1.43 -2.35 0.22 1.23 0.28 -2.07 > 1508.369 > 396.4 > 2 5 10 $$$$