49786678 -OEChem-04262408113D 53 56 0 0 0 0 0 0 0999 V2000 0.2000 4.6108 0.1906 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 -0.5347 1.8444 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7828 -0.9072 0.7554 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 -1.7945 -0.0952 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5186 -3.8501 0.2927 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 -2.6282 0.6564 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 1.3372 0.6727 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3377 -2.6468 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8431 -2.5750 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 0.2442 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 -0.4111 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 -1.8926 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6912 -2.2452 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 -0.5531 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 -3.9001 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9793 1.7091 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3609 -1.3573 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3293 -2.7470 -1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 -0.9709 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 2.4766 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1333 2.3263 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -2.3606 -1.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3070 -1.4725 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3677 -0.0438 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 3.8614 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1672 3.7110 -0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 4.4786 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4503 -2.0838 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4689 1.8723 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 2.3261 1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0958 6.0209 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 0.0748 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0134 0.0534 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -4.8411 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8757 -0.9678 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8223 -3.4381 -2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0882 -3.6346 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0481 2.0358 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0169 1.7610 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.7504 -2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 -1.1775 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0642 4.1904 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 5.5483 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1838 -2.8744 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 2.4223 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 1.1145 -1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 2.5639 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2026 2.9893 1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5232 1.8455 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6267 2.9056 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 6.2737 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 6.4595 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 6.4588 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 31 1 0 0 0 0 2 24 2 0 0 0 0 3 28 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 6 37 1 0 0 0 0 7 24 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 38 1 0 0 0 0 21 26 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 49786678 > 1 > 2 37 22 40 17 42 53 15 51 38 47 48 31 30 35 36 26 25 34 32 50 27 11 20 46 9 43 52 19 49 13 45 18 44 28 24 33 23 4 3 41 14 39 21 16 8 29 10 12 7 6 5 1 > 44 1 -0.36 10 -0.03 11 -0.18 12 0.15 13 0.05 14 -0.15 15 0.08 16 0.03 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.54 25 0.08 26 -0.15 27 -0.15 28 0.57 29 0.3 3 -0.57 30 0.3 31 0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 43 0.15 44 0.06 5 -0.57 6 -0.54 7 -0.66 8 -0.2 9 0.14 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 3 4 5 9 cation 5 4 5 8 9 15 rings 6 13 17 18 19 22 23 rings 6 16 20 21 25 26 27 rings 6 4 9 10 11 12 14 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7AF3600000002 > 110.8159 > 45.786 > 10006869 2 18264480681991593203 10670039 82 18336000709279448774 10940486 97 15957522132379998765 1100329 8 17977387462354255915 12107698 1 18260264166504321202 12788726 201 18187378643946761450 13140716 1 18337671893406382545 13402501 40 18342458183544516858 13561361 72 18409449146122961168 13965767 371 17463403920031781422 14117953 113 18268433614796826868 14725015 67 18409719656248606082 15081414 286 18268444579911721155 15320467 1 18193837278491394252 15840311 113 17773623571668390099 15961568 22 18267588090597491118 19611394 137 17610916955646852066 23559900 14 17691680091658440359 24771293 8 18199751504640422235 469060 322 18338532858503635003 474144 1 17679588015400984532 508706 21 18267299842277915708 57307002 19 18268694164582121137 6004065 56 18268424827895437615 6371009 1 17325752696164147349 653340 110 18338237068158157425 7399639 24 18272649052204849886 7808743 9 18045519529593567982 9777508 108 18121786027998265065 9981440 41 18047741612217256835 > 600.43 9.96 7.6 1.2 3.16 8.97 -0.1 -1.86 2.28 -5.09 -0.33 1.43 -0.2 3.55 > 1322.49 > 324.3 > 2 5 10 $$$$