70680315 -OEChem-05112407223D 78 80 0 1 0 0 0 0 0999 V2000 -2.1042 0.3358 0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1935 0.8656 -0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6831 -0.1289 0.8963 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 1.2577 0.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5576 -1.5332 -1.0101 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8787 3.1052 0.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 3.3637 -0.1834 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1629 -0.8526 -2.4949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7974 -1.9666 -2.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7167 0.6987 -3.1047 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7215 -0.8462 1.2462 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2735 -1.9928 3.1514 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1569 -4.4388 -1.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4680 2.5541 -0.6056 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8998 -3.5472 1.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8302 3.3640 -0.8247 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2244 -2.2870 0.4012 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7107 1.7180 0.5663 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 0.9457 1.5574 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8337 2.2954 1.1050 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2116 -0.0660 -0.2219 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2506 2.1133 0.0433 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2419 0.0247 1.9801 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2979 1.0984 0.5070 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4731 0.1210 0.8169 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0147 -1.1168 0.0950 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5859 0.6024 -0.3438 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1315 -1.2945 -1.1357 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0928 -0.8777 -1.4150 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8492 0.4209 -1.7128 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3136 -2.2336 -0.8626 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3009 1.5874 -0.8823 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7039 -0.4250 -0.1171 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7261 -1.3680 2.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 -3.4279 -1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1503 2.8465 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7396 -3.4041 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 3.0063 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7087 -4.4870 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5365 3.9693 1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0466 1.1277 2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 2.8354 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0927 -0.4053 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 1.8096 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2997 0.4667 2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 1.5051 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -0.0741 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0382 -1.2920 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6821 1.0071 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1758 -1.8098 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0941 -0.8603 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9158 0.2639 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2524 -2.6066 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2857 1.8358 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6715 0.0448 -0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8604 -1.9937 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 -1.3296 2.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2682 -2.3043 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0418 1.5264 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 -3.1611 -2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 -3.8442 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1782 3.1894 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7614 3.6495 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5622 3.1889 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3005 3.6527 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0777 -0.6115 -2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6851 -2.0080 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 0.8601 -3.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6312 -1.1238 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 -2.8796 3.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1645 -5.1904 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9895 3.3687 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1453 -4.3032 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 -5.4570 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0198 -4.5160 0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7621 3.8159 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4789 4.9958 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5216 3.8160 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 32 1 0 0 0 0 5 31 1 0 0 0 0 5 33 1 0 0 0 0 6 20 1 0 0 0 0 6 64 1 0 0 0 0 7 22 1 0 0 0 0 7 65 1 0 0 0 0 8 28 1 0 0 0 0 8 66 1 0 0 0 0 9 29 1 0 0 0 0 9 67 1 0 0 0 0 10 30 1 0 0 0 0 10 68 1 0 0 0 0 11 33 1 0 0 0 0 11 69 1 0 0 0 0 12 34 1 0 0 0 0 12 70 1 0 0 0 0 13 35 1 0 0 0 0 13 71 1 0 0 0 0 14 36 1 0 0 0 0 14 72 1 0 0 0 0 15 37 2 0 0 0 0 16 38 2 0 0 0 0 17 26 1 0 0 0 0 17 37 1 0 0 0 0 17 58 1 0 0 0 0 18 27 1 0 0 0 0 18 38 1 0 0 0 0 18 59 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 34 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 33 1 0 0 0 0 27 49 1 0 0 0 0 28 31 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 31 35 1 0 0 0 0 31 53 1 0 0 0 0 32 36 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 70680315 > 1.2 > 1 13 27 22 21 18 19 28 9 24 16 4 15 8 7 17 25 23 12 10 5 3 14 11 20 6 26 2 > 51 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.57 16 -0.57 17 -0.73 18 -0.73 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 24 0.56 25 0.56 26 0.3 27 0.3 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.56 34 0.28 35 0.28 36 0.28 37 0.57 38 0.57 39 0.06 4 -0.56 40 0.06 5 -0.56 58 0.37 59 0.37 6 -0.68 64 0.4 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 70 0.4 71 0.4 72 0.4 8 -0.68 9 -0.68 > 14.6 > 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 16 acceptor 1 17 donor 1 18 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 3 19 20 22 23 24 rings 6 4 25 26 29 30 32 rings 6 5 21 27 28 31 33 rings > 40 > 14 > 1 > 0 > 0 > 0 > 1 > 4 > 04367EFB00000001 > 107.0752 > 152.464 > 10258939 38 17684085069049147282 11578080 2 16806465750321933876 18393751 57 10881982532139160829 19311894 1 18408327666401838219 19958102 18 18189330165490455879 20775438 99 18268688619583883838 21033650 10 17385726919263293400 21987440 362 16231903678010349748 22393880 68 18186795902767832891 23559900 14 18341614798323524768 23572383 38 18411980278025317526 32027 91 18339364046334348242 4015057 19 18343582945169157080 4073 2 18410293622924847524 4098825 35 18343015602170722741 4394409 98 17754726139813385027 463206 1 18123207705387197402 5283173 99 18260827154521883608 613672 6 18341611495293116194 6695519 79 17556863842895676488 > 719.31 14.87 5.42 2.26 2.24 2.1 0.05 1.51 6.15 1.37 -0.5 -1.3 1.2 4.34 > 1480.903 > 402.2 > 2 5 10 $$$$