104826 -OEChem-05102411483D 86 92 0 1 0 0 0 0 0999 V2000 1.4026 -0.3724 0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 0.7707 1.8812 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7693 -0.1929 0.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0231 2.9645 -2.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 2.3374 -3.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9054 2.4615 2.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 1.1979 3.6589 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9566 -1.2010 -1.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9221 -3.6778 -0.6684 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 0.8264 -0.7085 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4554 2.0997 0.1826 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7632 1.8423 0.9711 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8777 1.2312 0.0861 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2835 0.8442 -1.8749 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2741 0.7502 -1.1681 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6303 1.4746 -1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 -0.3397 0.9913 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9193 2.0810 -1.6067 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3553 2.5364 1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 -0.5155 -2.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6493 2.7752 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2403 1.6652 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6585 -0.2030 -2.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 2.8531 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 -1.6314 1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 1.6399 -2.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5675 0.2569 -3.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 3.1165 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8131 3.3427 1.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1221 0.8062 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6326 -2.8431 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 -0.4201 -4.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4599 -3.4473 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8731 -3.3594 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 -4.5677 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9408 -4.4800 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7234 1.4130 3.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7680 -5.0839 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9767 0.5718 3.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9636 -0.5579 2.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4709 -0.3603 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4446 -1.8012 2.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4592 -1.4062 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4329 -2.8469 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9401 -2.6495 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4686 0.0986 -1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 2.9708 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 2.7266 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 1.4999 -2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8437 0.3535 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4585 1.0752 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5997 2.5522 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 2.6747 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 -0.4243 -3.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6992 -0.8852 -3.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8585 -1.2846 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9134 3.7987 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 2.2463 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3088 -1.2273 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4085 -1.6394 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6631 -1.7022 2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 3.7753 -2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5974 3.3709 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8389 3.7683 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5480 3.3667 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2743 3.4842 2.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2147 4.3283 1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9192 -0.2467 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1066 1.1476 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 -0.4388 -4.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 -1.4543 -4.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 0.1030 -5.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 -3.0556 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7942 -2.8984 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 -5.0376 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9065 -4.8818 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 -5.9561 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0841 0.1824 4.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8550 1.2128 2.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8594 0.6277 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0444 -1.9663 3.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 -3.8099 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5249 -4.4581 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8109 0.0860 -2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6901 0.8653 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3405 0.3346 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 62 1 0 0 0 0 5 26 2 0 0 0 0 6 29 1 0 0 0 0 6 37 1 0 0 0 0 7 37 2 0 0 0 0 8 43 1 0 0 0 0 8 46 1 0 0 0 0 9 45 1 0 0 0 0 9 83 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 49 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 26 1 0 0 0 0 19 24 2 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 24 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 28 1 0 0 0 0 22 30 2 0 0 0 0 23 27 2 0 0 0 0 23 59 1 0 0 0 0 24 29 1 0 0 0 0 25 31 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 27 32 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 35 1 0 0 0 0 33 73 1 0 0 0 0 34 36 2 0 0 0 0 34 74 1 0 0 0 0 35 38 2 0 0 0 0 35 75 1 0 0 0 0 36 38 1 0 0 0 0 36 76 1 0 0 0 0 37 39 1 0 0 0 0 38 77 1 0 0 0 0 39 40 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 41 80 1 0 0 0 0 42 44 2 0 0 0 0 42 81 1 0 0 0 0 43 45 2 0 0 0 0 44 45 1 0 0 0 0 44 82 1 0 0 0 0 46 84 1 0 0 0 0 46 85 1 0 0 0 0 46 86 1 0 0 0 0 M END > 104826 > 1.2 > 1 48 90 11 83 63 19 73 58 35 23 64 24 76 47 66 79 27 71 13 7 67 5 75 87 18 42 6 80 49 55 39 84 89 17 59 37 31 50 8 74 20 34 91 56 41 69 68 86 78 14 2 38 60 62 88 25 10 33 9 40 52 61 70 16 21 65 29 26 3 32 30 54 82 72 4 46 53 36 45 15 77 44 12 57 22 43 85 81 51 28 > 57 1 -0.56 10 0.28 11 0.14 12 0.28 13 0.42 15 0.14 17 0.84 18 0.34 19 -0.29 2 -0.56 21 0.14 22 -0.28 23 -0.29 24 -0.28 25 0.14 26 0.49 27 -0.12 28 0.14 29 0.42 3 -0.56 30 -0.3 31 -0.14 32 0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.66 38 -0.15 39 0.2 4 -0.68 40 -0.14 41 -0.15 42 -0.15 43 0.08 44 -0.15 45 0.08 46 0.28 5 -0.57 53 0.15 59 0.15 6 -0.43 62 0.4 68 0.15 69 0.15 7 -0.57 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.36 80 0.15 81 0.15 82 0.15 83 0.45 9 -0.53 > 10.2 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 10 1 2 3 10 11 12 13 14 16 17 rings 5 15 18 23 26 27 rings 6 31 33 34 35 36 38 rings 6 40 41 42 43 44 45 rings 7 10 11 15 18 19 21 24 rings > 46 > 7 > 1 > 0 > 0 > 0 > 1 > 9 > 0001997A00000001 > 151.1873 > 71.218 > 10010297 198 18201446830878526910 11285246 1 17830991565182147103 11434127 23 17700991073743786055 11513181 2 18129676213671078283 12120059 20 18121217572636151714 12156800 1 16827609066676281335 12422481 6 17895185667028683834 131258 38 16910563237546729063 15684970 41 17625552185699383174 17809404 112 17530686515474872235 19315092 285 17987777692966687263 20764821 26 17326888478965688611 35225 105 16773508885363172041 392239 28 18270690890556885696 469060 322 18260550073196736676 > 893.83 10.6 5.62 3.7 1.25 6.39 1.51 2.08 -2.76 3.85 -0.45 -4.63 -1.68 0.29 > 1972.842 > 471.9 > 2 5 10 $$$$