46324807 -OEChem-04262417313D 56 59 0 0 0 0 0 0 0999 V2000 5.0958 -2.0063 -0.8984 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1349 2.8878 0.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 2.4509 -1.9342 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1286 0.7760 0.8830 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1515 0.0285 -0.9471 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1188 1.6674 -0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1738 -0.5561 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0842 1.1570 1.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1887 -0.8939 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2427 -1.5357 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3224 -2.8317 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 1.3736 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3300 -3.1641 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0694 1.7179 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2581 -2.1991 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1120 1.2381 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 2.3413 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 0.6076 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 -3.8450 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4377 -4.5428 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 1.7767 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5814 2.5428 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5696 0.8091 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1437 2.2350 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4608 1.8422 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9679 1.9871 -0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9758 0.6057 -1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9937 -0.6281 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6601 -0.8301 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4306 -2.1337 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5975 -2.8783 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3614 2.0976 2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 0.4207 2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4679 -1.3369 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0496 -2.4527 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 2.9547 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2752 -0.1404 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 -4.6796 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 -4.2245 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 -3.4212 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2905 -4.6378 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 -5.2764 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 -4.7975 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 3.3060 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 0.1717 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8404 1.7729 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7056 2.5963 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6502 3.0772 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0984 2.0820 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4770 2.7037 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3646 0.4374 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9975 0.7973 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 1.3468 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2850 -0.0829 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8551 -2.5064 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 -3.8926 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 31 1 0 0 0 0 2 14 2 0 0 0 0 3 26 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 16 2 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 53 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 15 35 1 0 0 0 0 16 24 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 44 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 27 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 46324807 > 1 > 1 74 69 60 99 4 81 97 25 11 48 98 86 88 89 15 30 80 59 45 19 37 20 54 46 64 8 72 70 40 44 31 62 39 10 21 101 75 47 26 85 65 49 95 78 91 3 17 43 93 29 83 27 50 16 34 41 66 84 14 36 61 51 42 22 12 73 2 13 79 77 23 7 56 67 90 58 68 63 87 71 92 94 57 24 55 9 100 32 76 96 18 53 5 38 82 33 6 35 28 52 > 41 1 -0.08 10 -0.15 11 -0.14 12 -0.14 13 -0.14 14 0.63 15 -0.15 16 0.39 17 -0.15 18 -0.15 19 0.14 2 -0.57 20 0.14 21 0.09 22 -0.15 23 -0.15 24 0.06 25 0.3 26 0.54 27 0.18 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.11 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.48 44 0.15 45 0.15 5 -0.63 53 0.37 54 0.15 55 0.15 56 0.15 6 -0.73 7 0.12 8 0.44 9 0.18 > 7 > 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 5 1 28 29 30 31 rings 6 12 17 18 21 22 23 rings 6 4 5 7 9 14 16 rings 6 7 9 10 11 13 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02C2DC4700000001 > 77.9966 > 40.627 > 10254770 206 18046334246441505874 10369192 42 14201405983940387264 10622 236 18340197617861219262 11211813 140 18043230380913698914 11227688 84 17690554608659253551 11796584 16 18201449073310514780 12373685 5 18336816581388666408 13111901 51 18200886092785725688 13761468 95 17750504075893648629 14117953 113 18193557775337163550 14289585 56 17240754047751519660 14347332 77 18269274741150234407 15001296 14 18334574646993339338 15064981 113 18195229045706582797 15160629 57 17753878434018011739 15183329 4 18408608037334856044 15250474 111 18410859863266322714 15439362 3 17834117443003661577 17857418 61 18411420592732195104 19377110 9 10952047870687786032 19958102 18 18335129912643509533 21049683 118 15476799683794333008 21703447 108 17912924173924033800 21781055 127 17986954047415361705 21987440 362 17248078818339025549 22393880 68 18265046006470910145 23559900 14 18129934697703684913 23572383 38 17988650679175694742 3459 83 18334575720265567376 354706 109 17771611374725799266 3633792 109 18268425733827685649 4073 2 18266743661473203264 4280585 95 18336818728555634466 4394409 98 18262236608069660926 44062 13 18340207513422982551 463206 1 18335428967453969608 5081480 168 15357985607035810220 5085150 59 18131063805824100559 531348 171 18261109634779599045 5326457 24 18409451422982862836 563151 97 17829060054340076020 57816373 69 18055073165143424630 6437827 68 18412825772375919574 70251023 43 17761495094766540299 7970288 3 17765715007087705455 > 615.13 16.98 4.94 1.42 19.33 4.42 -0.06 3.48 3.26 -3.23 0.87 0.29 -0.14 -2.41 > 1320.545 > 342.3 > 2 5 10 $$$$