70680037 -OEChem-04232415513D 64 70 0 1 0 0 0 0 0999 V2000 0.0601 2.0593 1.9368 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6631 -0.3728 2.7555 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5609 -1.1287 -2.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5041 3.4404 1.9041 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1234 1.2950 3.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9408 -0.9649 0.6322 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8202 1.1917 0.6971 N 0 0 1 0 0 0 0 0 0 0 0 0 4.4301 -0.9455 -0.2038 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6104 -0.6643 -1.3558 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0559 -0.5877 -0.8258 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6388 -0.3019 0.6110 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8989 -1.7908 -1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1843 -1.8040 -0.5174 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3875 0.7142 -1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4483 -0.8686 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 1.7164 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8869 -0.8279 1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 -1.2255 -1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 -1.3854 1.2032 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3316 0.9987 -2.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1279 -1.9908 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -0.0712 -1.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 3.0087 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4828 -1.8381 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3416 -0.9567 2.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 2.2976 -3.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 2.0250 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 3.2965 -2.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7175 -0.4286 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 -3.1253 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4533 -2.7670 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6786 -4.0628 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 0.9832 1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0903 3.0376 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0242 -3.8844 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7790 0.9539 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4106 3.0084 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2550 1.9665 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0344 -0.7093 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 -2.7465 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0863 -1.7423 -2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 -2.8249 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 -2.4805 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 0.2361 -3.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 0.8647 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3313 3.7838 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4249 0.1343 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3156 -1.3605 1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1259 -1.3200 3.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4822 -0.2946 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5784 2.5375 -4.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 4.2984 -2.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4762 -1.2040 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6883 -0.1509 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9718 0.4600 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 -3.2790 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5011 -2.6283 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -4.9365 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1108 0.1845 2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4591 3.8667 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 -4.6242 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4397 0.1488 1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 3.7979 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2837 1.9451 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 27 1 0 0 0 0 2 17 2 0 0 0 0 3 18 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 29 1 0 0 0 0 9 22 1 0 0 0 0 9 24 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 16 23 2 0 0 0 0 17 19 1 0 0 0 0 19 25 1 0 0 0 0 19 43 1 0 0 0 0 20 26 1 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 21 30 2 0 0 0 0 22 45 1 0 0 0 0 23 28 1 0 0 0 0 23 46 1 0 0 0 0 24 31 2 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 33 2 0 0 0 0 27 34 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 35 1 0 0 0 0 31 57 1 0 0 0 0 32 35 2 0 0 0 0 32 58 1 0 0 0 0 33 36 1 0 0 0 0 33 59 1 0 0 0 0 34 37 2 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 38 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > 70680037 > 0.8 > 1 9 5 2 22 15 13 19 3 14 10 21 11 17 8 12 16 18 23 6 20 4 7 > 50 1 1.45 10 0.32 11 0.66 13 0.36 14 -0.14 15 -0.18 16 0.2 17 0.57 18 0.57 19 0.36 2 -0.57 20 -0.15 22 -0.3 23 -0.15 24 -0.15 26 -0.15 27 -0.01 28 -0.15 29 0.3 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.65 44 0.15 45 0.15 46 0.15 5 -0.65 50 0.27 51 0.15 52 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.69 8 -0.66 9 0.03 > 3.8 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 9 cation 1 9 donor 5 6 10 11 12 13 rings 5 7 10 11 14 16 rings 5 9 15 21 22 24 rings 6 14 16 20 23 26 28 rings 6 21 24 30 31 32 35 rings 6 27 33 34 36 37 38 rings 6 6 8 13 17 18 19 rings > 38 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 04367DE500000001 > 125.4756 > 66.757 > 11421498 54 17613166573626978481 11578080 2 18115565149953872189 12156800 1 16626636173490472808 13009979 54 18335988670053568271 133893 2 17750811032251163356 140371 6 18410581707914944487 14068700 675 18264197170788901591 18365409 1 18270120103079381221 20600515 1 18410006620288329846 20764821 26 18270416004645361203 21033648 29 18054793879766598721 2132832 1 18335985380251129071 23419403 2 17836320004362076228 23559900 14 17898273155730114295 24893992 56 18339079398632599683 2818148 4 17981357734728888515 3493558 16 17827642770597081652 35225 105 17628339485707274117 469060 322 18114170914002335768 57527452 28 17911531895945172221 57527573 199 17703230581772520873 > 742.47 8.32 4.64 2.82 5.11 0.2 0.09 5.88 -1.78 -4.65 0.05 1.84 -1.85 -1.44 > 1666.635 > 395 > 2 5 10 $$$$