55539131 -OEChem-03292402363D 49 51 0 0 0 0 0 0 0999 V2000 -2.5597 1.8601 0.1250 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 -1.2084 -1.8404 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 -2.7709 -0.4468 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4673 3.6625 -0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 -0.9355 0.2356 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 0.1621 1.5148 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 1.3558 -0.8098 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 1.4048 0.7740 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3913 -1.6665 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8857 -1.9265 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6636 -0.5326 1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1149 -0.6514 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0401 0.7950 0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6489 0.5752 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 -0.5196 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 0.7915 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9293 -1.6047 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6581 2.9193 -1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 2.7225 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 3.5539 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 2.7015 1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 -2.2000 -2.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 0.2231 1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2873 -1.0354 0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 -2.3553 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0317 -3.1152 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9919 -2.2055 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8272 -1.3999 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8866 -2.5858 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7306 -2.5754 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5124 -2.4607 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2517 -0.8120 2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7434 -0.4017 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0495 1.5085 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6481 1.2195 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5379 0.6893 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 1.9766 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 3.5792 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1746 4.5415 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 3.7080 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 3.1970 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 2.6077 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1884 1.3578 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 -2.8566 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3546 -2.7843 -3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 -1.6855 -2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 -2.7278 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1186 -4.1912 0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9911 -2.2959 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 23 2 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 36 1 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 55539131 > 1.2 > 3 76 14 55 13 61 66 5 11 42 28 38 64 65 58 22 29 30 47 25 78 68 37 45 44 80 18 9 73 53 56 79 54 72 4 60 31 59 33 17 57 74 15 12 51 49 67 77 46 26 70 16 35 19 23 50 62 63 75 69 1 34 32 21 71 27 10 41 7 20 2 43 48 36 52 40 8 39 6 24 > 29 1 -0.08 10 0.18 12 -0.18 13 0.18 14 -0.14 15 -0.09 16 0.1 17 0.81 18 0.06 19 0.57 2 -0.43 21 0.3 22 0.28 23 0.71 24 0.05 25 -0.15 26 -0.15 27 -0.01 3 -0.57 36 0.37 4 -0.57 43 0.37 47 0.15 48 0.15 49 0.15 5 -0.28 6 -0.57 7 -0.49 8 -0.73 > 10.8 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 12 14 15 16 rings 5 5 24 25 26 27 rings 6 9 10 11 12 13 14 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 034F75BB00000003 > 39.9901 > 45.729 > 11578080 2 17313090952429572037 12107183 9 18267311937280959273 12422481 6 18341054038914200505 12553582 1 18336812105768791866 12633257 1 18130228159933670123 13140716 1 18340207397522779509 13533116 47 18339642369036613779 13583140 156 18261660481494094591 13726171 33 18054525616879527212 14178342 30 17694203866033275632 14341114 176 18412267216084241707 14363568 33 18413386528065178824 14787075 74 17821738208171819290 14790565 3 17686344573919162060 14863182 85 18116431643058966620 16110190 28 18342448241206682642 17349148 13 18201717388570467863 17492 89 18335984276587134115 1813 80 18338246959267445190 23559900 14 18335975415963782561 23566358 27 18336545040238346276 3117164 225 18338241471006532217 3421961 26 18408603677774265160 3493558 16 17343515405537775323 3680242 22 18339658810424864521 4409770 3 17539399930160198228 44880168 125 17487887905421768062 5104073 3 18267889305819024755 57091435 65 18337956795825303796 6287921 2 18266168629644253450 7097593 13 18265891535170343605 > 520.19 10.39 4.45 1.42 6.27 2.43 0.49 -6.08 -4.66 -4.28 0.82 -0.33 -0.34 -0.24 > 1088.838 > 295.5 > 2 5 10 $$$$