58715609 -OEChem-04262400463D 58 60 0 1 0 0 0 0 0999 V2000 0.2477 2.2547 1.3753 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 1.1298 -0.4444 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9621 2.5789 1.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5296 -2.0531 -1.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5312 1.4673 -0.5161 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 -0.2267 1.5751 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 -4.4767 1.1151 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0887 -2.1597 0.9512 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 -2.0998 -0.1773 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0831 -2.3202 -1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -1.0970 -2.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -0.1070 -1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -0.8584 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3608 0.6444 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 0.4484 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 0.0637 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9812 1.5435 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 0.9672 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 -1.0405 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 1.7044 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 1.5321 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4171 -0.7217 -2.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 -0.0493 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 1.6884 -0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -3.3486 1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2244 1.0582 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 -3.1247 2.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0478 1.6560 2.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2535 0.2882 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1257 3.9207 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1127 0.7372 -1.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 -2.9903 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 -2.7966 -2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 -3.0484 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3076 -0.5782 -2.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -1.4511 -3.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -1.2914 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2495 -2.0418 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 2.4390 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -0.7223 -3.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -0.3072 -2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5070 2.4974 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 -2.4445 3.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 -4.0770 3.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -2.6949 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0907 -2.5381 -2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 0.7210 2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0059 1.4697 3.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 2.3496 3.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3156 0.4626 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0356 -0.7686 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0443 0.5365 1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6124 4.4929 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1539 4.3767 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 3.9523 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1449 1.0785 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1382 -0.3358 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5857 0.9133 -2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 28 1 0 0 0 0 2 18 1 0 0 0 0 2 29 1 0 0 0 0 3 20 1 0 0 0 0 3 30 1 0 0 0 0 4 22 1 0 0 0 0 4 46 1 0 0 0 0 5 26 1 0 0 0 0 5 31 1 0 0 0 0 6 23 2 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 58715609 > 1 > 1 9 11 4 5 7 8 2 10 6 3 > 35 1 -0.36 11 0.14 12 -0.14 13 -0.14 14 0.03 15 -0.03 16 -0.14 17 0.08 18 0.08 19 -0.14 2 -0.36 20 0.08 21 -0.15 22 0.42 23 0.54 24 -0.15 25 0.57 26 0.09 27 0.06 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.28 37 0.37 38 0.15 39 0.15 4 -0.68 42 0.15 46 0.4 5 -0.36 6 -0.57 7 -0.57 8 -0.73 9 0.44 > 7.6 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 12 14 16 17 18 20 rings 7 13 15 19 21 23 24 26 rings 7 9 10 11 12 13 14 15 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 037FEDD900000001 > 143.4011 > 60.932 > 107951 10 18263637540833942608 10906281 52 17987534735325212888 12156800 1 16769528764660795390 12166972 35 14117520965013691208 12236239 1 16081089294350856045 12422481 6 17241308184785275658 12592029 89 17968385541324164890 12633257 1 18337943610634089504 12788726 201 17101740821330823730 131258 43 17763190137533035702 13583140 156 18334006186280236133 14028597 1 18200316507033992593 16945 1 18059858385259241164 21033648 29 18335137652254288833 21421861 104 17978519628676613841 22393880 68 18411133624555766279 22956985 138 17168698614225144955 23419403 2 17981643564364749963 23558518 356 18050276269707404087 23559900 14 18338532888679006948 3383291 50 18058458608553312318 513532 50 17774138146797948609 5265222 85 18041574632576647534 5895379 119 17197980692385150977 6669772 16 18413103974777487158 7226269 152 18343021108002421552 81228 2 17690264337472098791 > 591.9 9.05 4 2.23 8.28 2.4 0.41 -5.2 -2.1 -2.7 2.52 -0.91 0.97 1.34 > 1264.314 > 325 > 2 5 10 $$$$