4970 -OEChem-04232410553D 45 49 0 1 0 0 0 0 0999 V2000 -4.5286 -1.3137 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8824 0.6430 -0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 -0.5140 -0.4377 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0964 1.7929 -0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1356 0.8303 2.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.6860 -0.6414 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.5980 -1.4244 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 -0.1508 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4922 -2.6349 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 -2.0577 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7774 1.1224 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 -0.9607 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 1.3555 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 0.4010 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7668 -0.1966 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 0.8486 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 0.9194 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6001 -1.3189 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6102 2.2564 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9636 -2.1764 -1.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8074 1.3867 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 -0.3302 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 0.9850 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0018 2.1618 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8605 -0.7752 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1624 0.8363 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 -1.3293 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 -2.2962 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -2.9589 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 -3.5379 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 -2.8814 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 -1.7190 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0742 0.9099 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0724 2.4306 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -2.3518 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 3.2346 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6482 -1.4576 -2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -3.1376 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1307 -2.3008 -2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 2.4295 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6201 3.0392 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3901 -0.9798 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3862 -1.2808 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4987 0.8643 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9984 1.1252 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 17 2 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 4970 > 0.6 > 6 1 16 3 5 15 7 17 10 8 11 13 9 2 14 12 4 > 30 1 -0.36 10 0.14 11 -0.14 12 -0.14 13 0.2 14 0.09 15 0.08 16 0.42 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.27 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.56 26 0.56 3 -0.36 35 0.15 36 0.15 4 -0.36 40 0.15 41 0.15 5 -0.57 6 -0.81 7 0.41 8 -0.14 9 0.27 > 2.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 5 1 2 15 17 25 rings 5 3 4 22 23 26 rings 6 12 14 18 21 22 23 rings 6 8 11 15 17 19 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0000136A00000006 > 82.4984 > 51.056 > 10595046 47 18260830384458661152 10616163 171 18339075995841367377 10759866 29 18335416807863906674 10906281 52 18199189491379982013 11488393 25 17914631461583429958 11963148 33 18261668281551070739 12011746 2 18411695496187331839 12107183 9 17541652816648127849 12236239 1 17894630348714909916 12403259 415 18201710760982730249 12467345 10 18333453157490369796 12592029 89 18336264544240061354 12788726 201 17703232806391474472 14251751 93 18412258437018055678 14341114 328 18113896031415504243 14528608 73 18260831496950013004 1454969 45 18341608248867864951 14787075 74 18408318895873235515 14790565 3 18410578378977283224 14840074 17 18342171181477373751 15183329 4 18410016507640440684 15196674 1 18336544923831163155 1601671 61 18271524213022443507 16752209 62 17560515088809174392 18608769 82 18337112396717905107 18681886 176 18408320012733706488 19591789 44 18412539937970291763 21267235 1 18409173207348220603 21521721 280 18341620364063096376 221357 26 18342455945644976856 22393880 68 18336827468623995732 23227448 37 18409450331787110054 23559900 14 18336819883976164177 23569943 247 14906798691089828460 26918003 58 9583518715510664168 3004659 81 18408887300899060402 335352 9 18408605864698433534 345986 75 12103017643655855070 350125 39 18411699881296446825 4340502 62 16805606957945130554 474 4 17240490234112885116 5104073 3 18335135345661257305 5265222 85 18199195156157028860 58260988 393 16226042246131528477 59755656 215 18341898471743183799 59755656 520 17313100882563226098 > 500.74 12.64 2.49 1.07 1.88 0.55 0 -3.42 2.08 -0.46 0.38 0.22 0.28 -0.33 > 1119.418 > 264.8 > 2 5 10 $$$$