44202702 -OEChem-05102411313D 75 78 0 1 0 0 0 0 0999 V2000 -3.3249 -3.1257 -0.6908 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2475 -3.2129 -0.9373 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4751 0.5633 -0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 3.9432 -1.3952 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9633 5.6965 -0.9582 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2567 -4.1073 -0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5518 -2.2718 -1.8423 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8243 -0.9932 -0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2759 -1.6909 0.1266 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4222 3.4851 0.4824 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1555 -2.1572 0.7330 N 0 0 1 0 0 0 0 0 0 0 0 0 3.0356 1.2119 -0.1504 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 0.8132 -0.0744 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 1.5303 1.5666 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0024 0.2730 0.9771 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6899 2.7125 1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9469 -0.9188 0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1717 4.7296 0.3280 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9635 1.9292 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 3.2199 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 0.7309 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 2.0126 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8916 4.7622 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2344 5.9209 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0589 -2.8725 2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8206 2.1723 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 -0.3922 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.0516 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8329 -4.0014 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 -0.2289 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1164 -5.2059 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5135 -5.4853 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2446 -4.4837 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0396 0.2145 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5717 0.1762 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7382 0.9411 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6501 -1.2161 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9828 0.3136 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8948 -1.8436 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0612 -1.0787 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 -3.1174 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9824 1.2645 2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 -0.0115 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 3.4038 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 2.3429 2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6273 -0.9840 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 -0.7849 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9234 4.7973 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3510 2.8869 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7511 1.1869 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8061 1.9851 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3173 3.7921 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 5.0704 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5259 6.0344 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 5.8466 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 6.8507 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3988 -3.7398 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0448 -3.1975 2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6224 -2.2090 2.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2559 3.1691 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7014 -1.3943 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 -1.1434 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3983 5.6890 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3599 -5.8566 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 2.1740 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9597 -6.3754 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3164 -4.4372 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3353 1.8296 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6911 2.0268 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 -1.8760 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8880 0.9145 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8846 -2.9281 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7994 -3.5030 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8535 -3.5417 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3303 -3.4346 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 11 1 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 2 33 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 20 2 0 0 0 0 5 23 1 0 0 0 0 5 63 1 0 0 0 0 8 34 2 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 28 1 0 0 0 0 12 34 1 0 0 0 0 12 65 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 68 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 28 2 0 0 0 0 26 60 1 0 0 0 0 27 30 2 0 0 0 0 27 61 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 69 1 0 0 0 0 37 39 2 0 0 0 0 37 70 1 0 0 0 0 38 40 2 0 0 0 0 38 71 1 0 0 0 0 39 40 1 0 0 0 0 39 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 M END > 44202702 > 1.2 > 2 70 44 45 65 69 37 41 27 12 20 66 47 59 8 5 54 58 25 23 63 30 55 26 67 71 9 13 7 38 51 11 50 34 40 36 15 57 18 42 64 53 33 28 48 72 24 32 46 10 22 56 60 73 21 17 14 16 61 1 29 43 52 31 62 6 68 4 3 19 49 35 39 > 51 1 1.5 10 -0.66 11 -0.85 12 -0.55 13 -0.55 15 0.28 16 0.3 17 0.36 18 0.3 2 -0.08 20 0.54 21 0.08 22 0.09 23 0.28 25 0.36 26 -0.15 27 -0.15 28 0.12 29 -0.02 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.11 34 0.69 35 0.12 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.08 41 0.28 5 -0.68 6 -0.65 60 0.15 61 0.15 62 0.15 63 0.4 64 0.15 65 0.37 66 0.15 67 0.15 68 0.37 69 0.15 7 -0.65 70 0.15 71 0.15 72 0.15 8 -0.57 9 -0.36 > 12 > 13 1 12 donor 1 13 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 2 29 31 32 33 rings 6 21 22 26 27 28 30 rings 6 35 36 37 38 39 40 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 02A27ACE00000002 > 137.654 > 66.045 > 10100884 174 18263078967954480066 10411042 1 18266741470881054935 11297750 10 18200867512604787736 12106331 60 18339630231122152410 12539745 222 17988650705146114546 12539747 164 18334579053039149091 12758862 56 18119800563729484251 13248334 5 17473824404151011613 13782708 43 18202281429714782810 14068700 675 18263925599805607573 14344974 204 18413113870794263142 15264996 163 18333728014608292081 15274700 232 18411704284039144295 15347591 1 18410855461421314100 15361156 5 18188504552997257704 15927050 60 18191304867041971418 16989713 51 18411422817329920036 16992752 21 18338806731525173604 17686467 74 18271238452169927768 19301679 30 18340772641062746302 21927370 108 18338524161432483771 23523766 6 18120372322744316173 23523788 1 17703246099452731078 3504750 166 18335422340182749476 4353968 344 18411981360853571906 44280117 145 18410012131411956420 4760202 70 18115877476840608788 5028188 123 18410019807024657374 5080951 261 17846211142187933605 6691757 9 18269275660041341697 6698420 124 17627246562744661656 68570916 9 18334866013765321812 9896288 288 18341613676989036842 > 790.45 26.06 9.05 1.15 88.07 4.35 0.22 -33.19 0.31 -24.37 -1.11 -1.8 0.15 -0.85 > 1650.933 > 449.1 > 2 5 10 $$$$