11840063 -OEChem-05062416283D 53 55 0 0 0 0 0 0 0999 V2000 -2.1242 -0.4930 2.3876 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 -2.9837 -0.5092 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 1.4578 1.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 -0.1277 0.2095 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 -0.6221 0.3625 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0195 0.6105 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 2.1066 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1234 0.3625 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4335 2.7798 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8327 1.0386 -1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 2.5282 -1.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9628 -0.6240 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -1.3437 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8994 -2.6664 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 0.7411 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 1.3473 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 -3.4951 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 1.1267 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 0.5572 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 2.4732 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 2.6810 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0756 3.2504 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 -4.8468 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3757 0.2752 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5470 3.1050 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3414 -5.2033 -0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 -4.0351 -0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3738 0.2383 1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 2.2738 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5939 2.5956 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0723 0.7505 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2614 -0.7139 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4844 2.4075 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3115 3.8584 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6904 0.9038 -2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9772 0.5565 -2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2804 2.9656 -2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4641 3.0354 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 -0.2414 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 -1.1259 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -3.1526 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 -0.4817 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 3.2974 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 4.3006 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7443 -5.5073 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8768 0.2396 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0702 0.6607 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1389 -0.7581 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2245 3.0434 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4372 4.1665 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0084 2.6171 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 -6.1883 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0558 -3.7953 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 17 1 0 0 0 0 2 27 1 0 0 0 0 3 15 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 39 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 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 2 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 11840063 > 1 > 2 71 63 65 59 19 35 28 67 54 61 38 58 23 78 62 44 6 52 72 57 15 69 22 34 47 50 49 74 9 43 64 48 4 16 24 70 10 45 79 33 66 3 53 51 77 5 32 75 73 76 40 11 55 8 30 12 36 29 39 20 31 14 21 60 27 42 68 56 13 25 41 26 7 37 18 17 1 46 > 31 1 -0.57 12 0.62 13 0.12 14 -0.11 15 0.54 16 0.09 17 0.09 18 -0.14 19 -0.15 2 -0.28 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 0.14 26 -0.15 27 -0.01 3 -0.57 39 0.37 4 -0.73 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.54 52 0.15 53 0.15 6 0.3 > 8.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 2 17 23 26 27 rings 6 16 18 19 20 21 22 rings 6 6 7 8 9 10 11 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 00B4AA3F00000002 > 60.1868 > 40.599 > 10556698 54 16742801531434266533 10940486 97 18119251916285911196 11014199 57 17257658249266028988 11045515 52 17039786738524497371 11285246 1 17481680354374836263 11297750 10 17755907136025087779 11488393 25 18119241770770596272 12788726 201 17687169203523991898 133893 2 17985563160177664003 13590594 115 17186451140194096985 13642711 20 18339926987518240998 13690498 29 17617120422031055380 138480 1 17907305355693748034 13911987 19 18340494468694190433 14117953 113 18339357449813110494 14508225 48 17404018128462936543 14713325 29 18262520424410007795 15403338 16 17170379725102889562 15439362 3 18266739074163093021 15775530 1 17972068940165039291 16628084 112 18123466348175903062 167882 2 18339081488677647850 20771845 165 18334584542265790844 20775438 99 16822731607061926588 21033648 144 18186801404769274853 21033648 29 18270959167141748480 21344244 246 18341041913762880407 23559900 14 18266741268796182602 26353 1 17478044956737665407 266924 87 18196372520102342944 3298306 158 18410016511555892438 376196 1 18114447994985305833 38695281 34 18411134740735533834 4017518 198 18201994410009828470 4280585 95 17473812936366564379 4409770 3 18122908895510380387 44249763 50 18050565450595084508 46194498 28 18119795938412651013 5085150 59 18340472423016898370 532947 4 18268719320358729582 6608658 132 16676703831484698652 6669772 16 18342745125824711030 6898599 12 17976267047385031388 7399639 24 18263666072645101339 9981440 41 18410293635772794321 > 528.08 10.49 6.62 1.28 0.04 10.36 -0.08 -12.93 3.19 4.41 2.63 -1.49 -0.11 1.19 > 1127.389 > 291.7 > 2 5 10 $$$$