441148 -OEChem-04182407413D 62 63 0 1 0 0 0 0 0999 V2000 -3.9152 3.3630 -1.5411 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 -0.3888 0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2613 1.2040 1.5137 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5881 -2.0784 -0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 -3.2653 1.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8534 -1.9312 -2.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 -1.5532 -1.4252 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 -4.8671 -0.6662 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 3.6462 -1.3608 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 3.2960 -1.2793 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9354 1.0471 2.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2608 1.7132 1.4383 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0489 -1.4002 1.1355 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 1.3446 -0.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4417 0.7094 0.2315 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3259 -1.6345 0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2774 -2.6315 0.0524 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1078 -2.1810 0.7751 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8128 -3.0422 -1.3512 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6098 -2.6719 -0.5961 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3265 1.8234 0.1880 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0622 0.6979 0.9221 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3832 -3.6005 -1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2327 2.4760 -0.8591 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5682 2.8857 -0.2302 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1906 1.7278 0.5590 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4298 2.1649 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1078 1.3299 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2546 0.8030 -0.5800 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4828 1.6201 -1.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7379 -0.3897 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0242 -0.2168 1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7132 -1.4835 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3509 -3.5273 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -1.4093 1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 -3.7921 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5466 -3.2212 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0587 2.5926 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 0.3712 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 -3.7586 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3934 1.8117 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 3.7528 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4920 0.9165 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8485 0.9227 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 2.5428 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 2.9373 2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 -2.7486 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -2.9265 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 -2.2491 -3.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 -1.8946 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9869 -5.4509 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 4.2489 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 2.5249 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 -0.2174 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7204 1.3475 2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5963 1.6106 -2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3039 1.1810 -2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0511 1.5215 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0467 3.7195 -2.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8599 0.4664 2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8041 0.1869 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3571 -1.1854 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 59 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 47 1 0 0 0 0 5 18 1 0 0 0 0 5 48 1 0 0 0 0 6 19 1 0 0 0 0 6 49 1 0 0 0 0 7 20 1 0 0 0 0 7 50 1 0 0 0 0 8 23 1 0 0 0 0 8 51 1 0 0 0 0 9 24 1 0 0 0 0 9 52 1 0 0 0 0 10 25 1 0 0 0 0 10 53 1 0 0 0 0 11 27 1 0 0 0 0 11 55 1 0 0 0 0 12 28 2 0 0 0 0 13 31 2 0 0 0 0 14 21 1 0 0 0 0 14 28 1 0 0 0 0 14 44 1 0 0 0 0 15 29 1 0 0 0 0 15 31 1 0 0 0 0 15 58 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 441148 > 1 > 1 31 65 56 87 21 95 92 26 84 57 89 90 73 81 15 98 51 11 70 43 85 74 69 97 63 75 36 19 42 79 83 72 10 41 27 49 29 61 52 93 82 71 5 4 80 28 54 2 40 25 68 8 32 91 7 38 30 47 45 94 58 9 18 37 96 55 77 20 22 23 16 53 44 6 46 67 88 66 3 24 59 60 14 48 86 34 12 64 78 50 13 76 33 62 35 17 39 > 43 1 -0.41 10 -0.68 11 -0.68 12 -0.57 13 -0.57 14 -0.73 15 -0.73 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.3 22 0.56 23 0.28 24 0.28 25 0.28 26 0.28 27 0.28 28 0.57 29 0.36 3 -0.56 30 0.23 31 0.57 32 0.06 4 -0.68 44 0.37 47 0.4 48 0.4 49 0.4 5 -0.68 50 0.4 51 0.4 52 0.4 53 0.4 55 0.4 58 0.37 59 0.18 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 11.4 > 24 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 13 acceptor 1 14 donor 1 15 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 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 16 17 18 19 20 23 rings 6 3 21 22 24 25 26 rings > 32 > 10 > 0 > 0 > 0 > 0 > 1 > 4 > 0006BB3C00000001 > 84.4362 > 121.903 > 12035758 1 18342166736139236850 12156800 1 17178318512265797399 12422481 6 18195779965545531682 12553582 1 17690283703395201545 12788726 201 17403176397051993868 13140716 1 18266175024333969505 133893 2 18267606622975529353 13583140 156 17024281150608188537 14863182 85 18340779203339822280 17138139 8 17268022104008840893 17492 54 18265060128829379174 20739085 24 18338809930738089465 20775438 99 17470407804821975109 21197605 99 18049173447446632163 22182313 1 18336263453423791321 23559900 14 18191866730168239045 3298306 158 18409167727054795397 59755656 520 18058732532375642040 6287921 2 18272939284524587075 6438718 38 17839183261410410174 6669772 16 18272938241264058310 9862522 239 18196086879007043546 > 582 8.65 5.68 1.88 8.62 2.56 -0.08 -4.48 3.69 -3.68 -2.32 0.4 0.01 2.53 > 1179.126 > 339.7 > 2 5 10 $$$$