40516599 -OEChem-05082402463D 50 53 0 0 0 0 0 0 0999 V2000 -4.8969 -0.9962 -0.6462 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5498 3.2127 -0.3773 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0258 0.8392 -0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 -0.0525 0.1685 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4511 -2.4355 0.3188 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2758 -0.9618 0.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 2.1075 -1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3212 2.6531 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 1.3157 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0215 1.8585 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 4.1131 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1978 -0.2828 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 -1.5523 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 -2.6299 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 -1.7674 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8802 -1.1576 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 -3.9158 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 -3.0630 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -4.1381 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0773 0.1949 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3753 0.1577 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 1.3860 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1588 1.3117 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 2.5403 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 2.5031 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7014 -1.2408 -2.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 3.7964 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4951 1.4814 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7986 2.5708 -2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 3.4960 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1842 2.0248 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 1.9381 -1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 0.4739 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9118 1.3864 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 2.5280 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6399 3.5255 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 4.5265 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 4.9194 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 -0.9457 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7485 -4.7745 0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7314 -3.2334 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -5.1526 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 -1.8322 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5775 1.4530 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1713 1.2901 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9496 3.4655 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2550 3.4011 0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1542 -2.2055 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6345 -1.2846 -2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1892 -0.4639 -2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 26 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 27 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 12 2 0 0 0 0 4 16 1 0 0 0 0 5 14 1 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 6 43 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M CHG 1 2 1 M END > 40516599 > 0.8 > 1 56 57 13 33 65 7 67 42 63 51 64 16 24 28 18 9 68 43 69 58 27 70 72 12 29 46 50 8 20 62 6 25 53 31 66 36 4 41 21 35 23 59 3 54 26 44 37 19 15 61 10 2 39 47 22 14 30 38 32 71 49 11 40 34 45 60 52 55 17 48 5 > 35 1 -0.36 10 0.37 11 0.5 12 0.41 14 0.31 15 -0.15 16 0.72 17 -0.15 18 -0.15 19 -0.15 2 -0.96 20 0.1 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 0.45 3 -0.84 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 6 -0.6 7 0.5 8 0.5 9 0.37 > 5.2 > 9 1 1 acceptor 1 2 cation 1 2 donor 1 6 donor 4 4 5 6 16 cation 6 13 14 15 17 18 19 rings 6 2 3 7 8 9 10 rings 6 20 21 22 23 24 25 rings 6 4 5 12 13 14 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 026A3BF700000001 > 111.8689 > 45.703 > 10937287 8 18264777738745169732 11578080 2 13487377575639338806 11582403 64 16843016866792656024 11725454 13 16771247361944184024 12166972 35 18126002659512218049 12173636 292 18049729812792363652 13004483 165 17327456917617645882 13140716 1 18334294296828815402 13533116 47 18411139104875681751 13590594 115 17904490601483949064 13726171 33 17417544617556743953 138480 1 18193841444551188048 13911987 19 18048026669518575485 13965767 371 17968649527637768636 14790565 3 18337677528947339552 15081414 286 18123197792370264394 15230672 131 9286934272157393368 15664445 248 18055087467047073374 16087824 20 17257094762047011681 167882 2 18408889542471068970 16988056 13 18118394043227664964 17492 89 18412259507241060755 18335252 114 17688301293191078589 18681886 176 18199459974496814955 18785283 64 18334296444385829034 21033648 144 17968089871649378789 21133410 127 18040435473173541493 21709351 56 18338511920480200167 21860390 5 18198348346913633094 22393880 68 18272658939082233517 23366157 5 18334292024506038875 23559900 14 18269543949942486491 24771293 8 18270668767950548418 345986 75 16739727305201722050 4409770 3 17760651768883773314 474 4 18261112963341778017 57124632 79 18410853274322462208 5895379 119 17344079458907667424 5912855 24 18271249417569795131 6058803 2 18272083847852046723 6443956 14 18194685861044379170 67856867 119 18340762663678871009 7471813 234 18129087931815181859 7808743 9 17904769121856040720 84936 182 18341898506334946176 9971528 1 18195805159365130314 9981440 41 18264771145558836416 > 504.29 10.65 5.55 1.13 11.34 0.37 -0.44 -5.85 -2.12 -8.75 0.21 0.36 -0.36 -2.01 > 1090.413 > 274.1 > 2 5 10 $$$$