7842262 -OEChem-03282406163D 47 50 0 0 0 0 0 0 0999 V2000 0.8000 1.5086 1.5056 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9274 -2.0391 -1.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 -1.5108 -0.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 -2.1245 1.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0783 1.4341 -1.0574 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 0.6690 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6867 1.1864 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2752 -0.7042 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5336 2.0326 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 1.9202 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 1.5689 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5827 -1.1759 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 -1.6800 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 -2.9946 -1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7879 2.5090 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1502 2.2984 -1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 -2.2587 -1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4010 1.0970 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 -0.2753 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0213 -1.2966 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7133 2.8766 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4007 2.7735 -1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6959 -0.8627 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9619 -1.2119 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 -1.1667 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3035 -0.9941 -0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7467 -0.9489 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1301 -0.6301 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 2.6423 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7866 -2.2431 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 -3.5575 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 -3.7088 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3632 -1.5602 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 -3.0087 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0396 2.5903 2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9169 2.2204 -2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2286 1.7981 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6634 -0.6426 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6908 3.2455 0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 3.0623 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.2788 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6686 -1.2335 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0331 -0.9233 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 -0.8494 2.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2309 -0.0431 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6355 -0.0699 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6440 -1.5867 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 13 2 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 18 1 0 0 0 0 11 29 1 0 0 0 0 12 19 1 0 0 0 0 12 30 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 21 1 0 0 0 0 15 35 1 0 0 0 0 16 22 1 0 0 0 0 16 36 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 7842262 > 1 > 1 24 7 182 63 389 425 118 58 203 708 405 508 50 712 223 154 234 67 621 17 2 553 540 160 448 144 47 625 71 417 379 465 33 346 3 520 167 38 565 61 96 563 48 23 367 185 86 19 177 297 4 462 64 353 588 276 35 275 374 556 295 43 468 18 215 12 447 9 124 671 198 366 11 16 6 555 477 246 194 42 294 578 8 77 498 36 264 713 259 134 40 55 344 395 562 175 252 680 267 330 135 489 199 84 340 26 551 141 66 586 30 95 91 147 178 104 350 439 165 705 610 238 502 105 112 570 53 87 615 140 49 446 126 453 119 217 28 649 27 209 364 603 345 400 205 137 378 716 314 514 371 82 279 236 168 78 115 122 303 > 40 1 -0.08 10 0.23 11 -0.15 12 -0.15 13 0.63 14 0.28 15 -0.15 16 -0.15 17 0.28 18 -0.15 19 -0.15 2 -0.43 20 0.08 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.15 3 -0.36 30 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 0.05 7 0.33 8 0.09 9 0.04 > 7 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 7 9 10 rings 6 20 23 24 25 26 27 rings 6 6 8 11 12 18 19 rings 6 9 10 15 16 21 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0077A9D600000001 > 82.6699 > 35.599 > 104564 63 18411133623695695213 10616163 171 18340200791572512268 10675989 125 16826699701572401116 10688039 33 18113056047645028053 11488393 25 17701547199706636582 12107698 1 18335136467017096546 12422481 6 18266194863257278385 12633257 1 17632019757310406929 12788726 201 18041547084013345985 13140716 1 18122627429128969954 13402501 40 18410291402500465577 14840074 17 18339369672313776908 15575132 122 18410295822021995388 17357779 13 18409439285336621671 18603816 31 15554451782727365630 20600515 1 17385734624957271407 21236236 1 18408601431917585512 21298829 104 17988934336539058801 22182313 1 18271250396236412830 229495 10 13253699438323544529 23559900 14 17982724178669257642 350125 39 18411418453838903848 392239 28 17916285282238482528 4340502 62 18126009265294102057 463206 1 18268710691996213779 469060 322 17240491264762371093 5104073 3 18336815400283093216 > 557.49 10.3 3.53 1.5 2.21 0.77 -0.14 -1.99 3.27 -1.02 -1.09 -1.02 0.02 0.79 > 1214.352 > 304.3 > 2 5 10 $$$$