60188059 -OEChem-04242423323D 62 66 0 1 0 0 0 0 0999 V2000 3.2266 -3.1466 2.7001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 1.0490 2.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7036 -2.5025 -3.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8497 -1.8217 1.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 -2.1919 -0.8734 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8073 -1.3026 0.1701 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 1.9971 0.0574 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3335 -2.6179 0.5022 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0913 -1.5518 1.3308 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2716 -0.3666 0.3492 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4133 -0.7463 -0.8692 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1803 -2.5149 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 -0.4618 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4480 -2.0768 1.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 0.9538 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6862 -2.9601 -2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6637 0.5757 -1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7214 3.3661 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 -1.0910 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2883 4.1593 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 4.1264 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 0.0982 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0542 0.8550 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 4.5620 -1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 4.5817 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8289 -4.4422 -1.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1873 0.3903 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7221 0.6695 1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1498 0.4337 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1148 1.2292 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4800 0.7477 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6753 -3.6388 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5055 -1.3059 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3229 -0.3074 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7931 -0.3149 -1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 -3.3646 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4222 -2.5731 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 -1.2919 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0521 -2.4416 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1183 1.2381 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 3.3675 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 1.8061 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6333 3.6007 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7535 5.0637 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6424 5.0102 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6145 3.5316 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4619 1.7233 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 5.5332 -2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 3.8272 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 3.8952 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0931 5.5775 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 -4.8366 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7099 -4.6437 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9541 -4.9502 -2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0991 -3.4632 2.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 -0.2484 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1178 1.3995 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0079 0.2407 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0827 2.3266 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8512 0.9168 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0056 1.5269 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1044 -0.1510 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 55 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 26 1 0 0 0 0 17 23 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > 60188059 > 1 > 1 8 2 7 5 4 6 3 > 30 1 -0.68 10 0.06 11 0.44 12 0.3 13 -0.03 14 0.28 15 0.57 16 0.57 17 -0.15 18 0.3 19 0.62 2 -0.57 22 0.01 23 -0.15 26 0.06 27 -0.14 28 0.14 29 -0.29 3 -0.57 31 0.14 4 -0.57 40 0.15 42 0.37 47 0.15 5 -0.66 55 0.4 58 0.15 6 -0.47 7 -0.73 8 0.3 > 8.4 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 18 20 21 24 25 rings 5 27 28 29 30 31 rings 6 6 13 17 19 22 23 rings 8 5 6 8 9 10 11 12 13 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0396659B00000001 > 83.6246 > 50.754 > 10169797 241 18116737251546766875 10258939 38 17765428752139753762 10483366 6 18269015162528592804 10937287 8 17976256060394503137 11505856 67 17036705894196380605 11578080 2 18124060020619924771 12633257 1 18042666433957665497 12788726 201 17182796372016687453 13140716 1 18261954175467768873 13944108 23 18337681806202516909 14790565 3 17900544784885851461 15081414 286 18268434542356606161 15163728 17 18196106657627171641 15420108 30 18199172065853643420 15664445 248 18269006305862429188 17980427 23 18198596952400255182 18785283 64 18335134302089646849 20600515 1 17465930576293451060 20739085 24 18270390603860424800 21033648 144 18190447432787723373 21756936 100 17837771488639452276 21860390 5 18343021056193470469 23558518 356 17832696151924019510 23559900 14 18271814505830971311 3380486 145 17124471789921036140 3411729 13 18336549416794670913 394222 165 18265610060335987024 4058900 60 18189910875065918465 474 4 18340482357207889729 9841814 1 18335424504587348865 9896288 288 17684654620362202728 9981440 41 18125160691445979449 > 599.55 9.31 6.27 2.09 20.54 4.04 0.25 5.78 -2.15 -11.13 1.9 -1.69 -1.81 -0.52 > 1300.964 > 326.1 > 2 5 10 $$$$