6322708 -OEChem-04252401523D 54 56 0 0 0 0 0 0 0999 V2000 -3.7644 -1.1117 -1.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7014 2.5889 -0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5218 5.1722 0.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2119 -1.7822 -1.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3878 -0.1468 1.6324 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 3.8532 -0.9004 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6396 -2.2185 0.2281 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 0.9783 0.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 1.7317 0.5626 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9698 -3.0420 0.0869 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3902 -3.1487 -0.0703 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8028 0.6311 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8342 -0.6358 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9088 1.1003 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9716 -1.4335 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6014 1.4980 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1629 -2.3134 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0462 0.3026 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0777 -0.9642 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 1.9276 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5753 -2.2357 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 1.2883 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 -2.3353 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 3.2578 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0246 1.2944 -1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 -2.2452 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3299 -1.1760 1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 -3.2848 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 3.9121 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6693 -1.1489 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 1.9172 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4274 3.2781 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6203 -3.2908 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4143 -2.2179 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8962 2.0850 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0143 -2.4191 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 -2.4117 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6284 -3.1704 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9074 0.6679 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9640 -1.5844 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3487 0.0845 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 0.3008 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2906 2.6294 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 3.7456 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8629 0.3063 -1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7171 -1.4645 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 -0.3997 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 -4.0855 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 -3.5101 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7246 -3.9427 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 1.4542 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1575 -4.0681 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4192 5.4515 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3304 -0.3236 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 29 1 0 0 0 0 3 53 1 0 0 0 0 4 23 2 0 0 0 0 5 30 1 0 0 0 0 5 54 1 0 0 0 0 6 32 2 0 0 0 0 7 34 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 41 1 0 0 0 0 9 22 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 10 49 1 0 0 0 0 11 26 1 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 17 23 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 42 1 0 0 0 0 24 29 2 0 0 0 0 24 44 1 0 0 0 0 25 31 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 30 2 0 0 0 0 27 47 1 0 0 0 0 28 33 2 0 0 0 0 28 48 1 0 0 0 0 29 32 1 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 33 34 1 0 0 0 0 33 52 1 0 0 0 0 M END > 6322708 > 1.2 > 2 20 19 76 68 34 50 89 63 75 74 33 60 84 91 46 30 21 11 59 48 53 56 35 61 15 79 69 22 40 43 9 41 7 65 87 1 83 13 78 86 26 85 72 45 31 70 24 64 92 81 23 90 44 52 51 37 77 6 10 47 71 29 67 5 88 16 73 66 55 12 80 14 18 54 25 49 62 32 27 57 3 17 58 28 42 39 38 36 8 4 82 > 50 1 -0.36 10 -0.41 11 -0.52 12 0.09 13 0.08 14 -0.15 15 -0.15 16 0.54 17 0.34 18 -0.15 19 -0.15 2 -0.57 22 -0.05 23 0.57 24 -0.15 25 -0.15 26 -0.05 27 -0.15 28 -0.15 29 0.09 3 -0.53 30 0.09 31 -0.14 32 0.54 33 -0.14 34 0.54 35 0.15 36 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.53 50 0.4 51 0.15 52 0.15 53 0.45 54 0.45 6 -0.57 7 -0.57 8 -0.41 9 -0.52 > 10 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 12 13 14 15 18 19 rings 6 20 24 25 29 31 32 rings 6 21 27 28 30 33 34 rings > 34 > 0 > 0 > 2 > 0 > 0 > 1 > 1000 > 00607A1400000002 > 94.1675 > 74.119 > 10032420 55 17313940797381382635 1100329 8 18410294700829886866 11135926 11 18264762345371774476 11621639 148 18410288126311104288 11756154 67 18124319303285092134 12166972 35 18342458101723841210 12788726 201 17560256794446492569 13533116 47 18335703883657507633 1361 2 18409167714681116016 14020679 6 18040716982672877259 14117953 113 18124596384056273261 14394314 77 18267871583898133712 14849402 71 18335708272834009270 14955137 171 18338519625303258818 15001296 14 18335138755828099850 15081414 286 18339918230080274414 15250474 111 18270954773695379847 15927050 60 18124317374211455174 16067689 302 18267028452750677047 16112460 7 18412833498774185145 18336668 15 18187650145856209566 19611394 137 18188506717239614011 19841028 212 18188770673930609587 21033648 29 17774140384598320882 21360443 120 18191312782376476116 21796203 349 18048635601201925152 23559900 14 18339067191338272169 24771293 8 18200014249502157906 25019877 29 17345741993915220782 338550 245 18409445894816698820 3680242 22 18341903986945096913 4073 2 17978235181266581432 57676310 188 18264776635113005404 9961470 85 18267011937861815451 > 638.69 15.97 5.85 1.12 15.72 4.42 0.06 -5.31 -3.87 -8.82 0.59 -0.29 -0.03 -1.76 > 1369.542 > 348.8 > 2 5 10 $$$$