60183474 -OEChem-04232405073D 57 60 0 1 0 0 0 0 0999 V2000 6.1580 -1.1007 1.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9402 -3.6529 -0.9145 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7740 1.5645 -1.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2013 -0.3889 0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 2.2212 1.0912 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2771 -1.5044 0.0666 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4173 -0.6884 -0.9064 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2788 0.5363 -0.5772 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0176 1.1714 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 -0.2150 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7498 1.2828 -1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0505 1.4995 1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 -2.7534 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 -0.5921 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1562 1.7696 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3962 1.2745 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6799 1.4709 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 -1.3424 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 0.2454 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -1.2553 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 0.3324 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8542 -0.4177 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 -0.3289 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4488 -0.2543 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8599 -0.1654 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6382 0.6673 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4577 -0.9123 1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0142 0.7532 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8337 -0.8264 1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6121 0.0064 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1746 1.6032 -0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 -1.6397 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -1.0039 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 1.0149 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2254 1.9190 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8005 0.3173 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2463 1.9834 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9623 2.5581 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9496 0.9161 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5291 -3.2502 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 -2.5412 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1870 2.8655 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9024 1.3945 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 0.2082 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2051 1.8167 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 -2.0223 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 0.8324 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 -4.4472 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 -1.8499 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 0.9895 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1809 1.2533 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8645 -1.5660 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2984 -1.4084 2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6743 0.0253 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6231 2.2976 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3808 2.0000 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6432 0.6269 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 1 0 0 0 0 2 48 1 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 17 3 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 24 3 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 60183474 > 0.8 > 1 24 34 27 29 30 25 28 12 44 40 46 10 23 43 9 20 45 39 38 22 21 33 15 36 26 3 18 11 32 6 31 35 7 16 13 2 17 41 37 8 19 4 14 5 42 > 36 1 -0.57 10 0.57 13 0.28 14 -0.11 17 0.38 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.07 23 -0.07 24 -0.07 25 0.07 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.28 4 -0.51 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.22 7 0.11 8 0.41 9 0.06 > 6.8 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 5 9 11 12 15 16 rings 6 14 18 19 20 21 22 rings 6 25 26 27 28 29 30 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 039653B200000001 > 79.6953 > 45.674 > 10 15 18334857225396752379 10162869 55 18342731966762100407 10165383 225 18412265069407494132 10299344 5 12612755709796319481 106641 1 17313104193808417708 11181472 205 17345485786441185961 11315181 36 17489588970859129971 11409948 35 18340773634096899662 11578821 258 18412826898080318649 12838862 33 18059564811233011744 13383665 225 17969242061425918644 14118638 360 17774729666689356265 14150022 121 18113897131455445621 14251764 18 18260829327669521743 15183329 4 16773798095966268961 15247644 1 11530478934891490289 15461852 350 18202279239334255407 15510794 2 18260269634108867715 1577012 14 18131345327934779191 15840311 113 17749395906022721068 1754911 235 16559032697046846289 1818759 1 12035445021471279817 18335252 114 16773797021802913184 18608769 82 18187363251005310821 19315958 150 18410579466021032887 19841028 212 16660916678465359826 20157964 124 18343867692800138102 20505436 4 17632855348115778110 21792934 111 17822287955368983484 22224240 67 18335138717237158922 23576562 1 15768912710788134313 24771293 8 18259703428053083279 249057 3 17418372532447726693 4073 2 18334299785950435667 4516262 110 18060416932971131404 4874694 18 18260264153867878067 5758199 1 18273216421510547246 59682541 35 18186804712051738065 636775 72 18335137533103312101 636775 8 14405176306329428805 70251023 43 17701273425933308998 > 610.4 31.45 2.23 1.26 44.26 1.23 0.09 -16.92 4.48 -3 -0.29 0.18 -0.09 2.25 > 1314.444 > 335.3 > 2 5 10 $$$$