67686168 -OEChem-04162414523D 69 73 0 0 0 0 0 0 0999 V2000 -5.4206 1.5059 0.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 1.8425 -0.8338 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8043 -0.3612 0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 -2.5364 -0.2553 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7094 -0.8083 -0.0409 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 -0.3339 0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7661 1.2919 0.1117 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9650 0.7527 0.3573 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 -0.9314 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 -2.2894 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 -1.3597 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -1.0967 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 -0.3923 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4003 -1.2903 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 -3.1770 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1797 -2.6583 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 0.1274 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 -2.0665 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 -0.5883 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 0.3816 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 -1.8124 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6056 0.7185 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1329 0.5158 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3690 1.1002 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7995 0.8069 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5664 0.7717 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4537 -0.3163 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1393 1.9440 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3254 0.8261 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8354 -0.1254 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5209 2.1350 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4877 -0.4065 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4951 2.0027 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8711 -0.4240 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8785 1.9851 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6555 0.2200 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3316 2.5611 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6978 1.9892 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6875 -0.5039 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 0.6233 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4253 0.6730 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7193 -4.2416 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0189 -3.3449 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3777 0.8987 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0515 -3.0261 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4164 -1.5241 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7089 1.3506 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4585 -2.5772 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1969 -1.0850 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0830 -1.2732 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4959 2.7611 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4525 -0.9578 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8870 3.1056 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9945 -1.3579 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9770 2.9581 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3616 -1.3923 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3735 2.9414 0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5442 -0.6525 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4766 -0.0745 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7070 0.5221 0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9938 3.3754 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0732 2.7900 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4260 2.5536 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5903 2.6491 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3653 2.5129 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7717 1.8089 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3455 -1.1531 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5813 -1.0267 -0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7618 -0.3524 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 29 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 40 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 5 46 1 0 0 0 0 6 19 1 0 0 0 0 6 29 1 0 0 0 0 6 49 1 0 0 0 0 7 24 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 26 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 29 1 0 0 0 0 25 32 2 0 0 0 0 25 33 1 0 0 0 0 26 34 2 0 0 0 0 26 35 1 0 0 0 0 27 30 1 0 0 0 0 27 50 1 0 0 0 0 28 31 2 0 0 0 0 28 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 34 1 0 0 0 0 32 54 1 0 0 0 0 33 35 2 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 M END > 67686168 > 1 > 1 3 10 13 4 6 2 18 9 7 17 14 8 5 12 16 11 15 > 57 1 -0.57 10 0.23 11 0.13 12 0.05 13 -0.15 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 0.54 24 0.1 25 0.09 26 0.1 27 -0.15 28 -0.15 29 0.54 3 0.03 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.37 37 0.37 38 0.37 39 0.37 4 -0.57 40 0.27 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.37 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.55 7 -0.84 8 -0.84 9 -0.15 > 9 > 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 donor 1 6 donor 1 7 cation 1 8 cation 3 3 4 11 cation 5 3 4 9 10 11 rings 6 12 17 18 19 20 21 rings 6 22 24 27 28 30 31 rings 6 25 26 32 33 34 35 rings 6 9 10 13 14 15 16 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 0408CF1800000001 > 148.6037 > 66.08 > 10 15 18187085040857944307 10580692 12 18411420584253082134 10930396 42 16660645155745440093 11061554 47 18410855422181098261 11409948 35 18059579024124410862 12013929 2 18344149194775448778 12559415 43 18341041969381645065 12664476 115 18342736321110300105 12741549 16 14345796050630505231 13165054 146 18341321255353967399 13740195 50 18186525423667172219 14201967 126 18409165506604844901 14251920 17 18411699886303310677 14344974 52 17346311639458079987 15061470 23 18412824689854295816 15145343 6 13479130212392758478 15152005 290 18411699898766485935 15219723 13 17240757351657712362 15247644 1 7853575716640822160 15343295 29 18411132511351932846 15347591 1 18047194334974044348 155225 1 18412545409510758984 15840311 113 18187932733841756279 15890870 6 18413108347433859747 16087824 20 18411138026206459460 19315958 150 18413111636519706278 20105231 36 10665220450657993488 20156587 128 15123520164161170831 20580484 106 14779262012990429245 20737093 207 14057011564411949873 21026386 39 14346084157991217185 21057603 43 18339920417453374994 21102433 48 8070028856855105817 21362267 313 18410568484907456762 21792934 111 17846212286094698376 22082593 10 18337391642263528476 23399689 5 18412829079247926069 23528940 14 8070032163926844540 306946 40 17703789232801015568 335507 130 12324239477838523234 3986486 107 16343706513253517627 3991529 128 18259704501515254200 44280117 145 18197496435787478038 44389302 135 12612754605832184097 4760202 170 16916778639540138144 4874694 18 17775007890877386798 5028188 123 17632292385941352175 54039377 194 9295287236137816099 57828716 42 18411418446256518279 57828716 72 15554439731534299544 57828716 8 13623540078871222449 636775 8 9655576314334072381 9663363 56 16558749019421397258 9937071 3 11241970369544261425 > 760.98 58.55 2.73 0.7 14.23 0.69 0 -45.96 -7.26 -2.41 0.21 0.04 -0.02 0.28 > 1674.699 > 411.3 > 2 5 10 $$$$