60059963 -OEChem-05062413243D 59 62 0 0 0 0 0 0 0999 V2000 -3.3797 0.0683 0.8821 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 3.6366 -0.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9481 2.6525 3.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 2.7346 -2.8216 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -0.4515 0.7601 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 4.4888 -1.3722 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 0.7805 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 -0.4222 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 1.5168 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 0.7434 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 1.2198 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9277 -1.5462 1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3464 2.2322 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 -1.4671 1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 0.9177 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 -2.7210 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 2.8264 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0090 -0.0615 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4362 -1.3017 1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 1.6518 2.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 -3.9993 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3024 -2.5207 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 3.3479 -1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 -5.0775 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 -3.5986 -2.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9851 -0.4242 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 -4.8771 -1.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4705 -0.2346 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2676 -1.2364 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0542 0.9437 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6485 -1.0600 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4351 1.1202 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2322 0.1184 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8633 1.6369 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4787 0.3622 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 -1.2181 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6209 -1.8839 2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7241 3.1329 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3389 2.5694 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3645 -2.3685 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6799 1.8328 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 -2.0654 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 1.3383 2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1329 0.7989 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 -4.1714 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5706 -1.5363 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 -6.0730 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5992 -3.4432 -3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7603 -1.4906 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 0.1051 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0111 -5.7165 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 2.2532 3.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 4.9266 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 4.9385 -1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8242 -2.1579 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4435 1.7325 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2692 -1.8398 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8896 2.0379 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3073 0.2559 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 26 1 0 0 0 0 2 17 2 0 0 0 0 3 20 1 0 0 0 0 3 52 1 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 23 1 0 0 0 0 6 53 1 0 0 0 0 6 54 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 20 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 19 2 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 46 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 60059963 > 1.2 > 1 8 36 43 14 39 40 49 30 29 57 10 61 63 46 32 28 41 31 47 16 45 13 65 62 44 4 23 52 48 54 59 26 34 35 55 17 66 27 20 60 37 3 19 9 22 51 6 25 38 42 12 33 50 64 56 15 2 5 53 58 24 21 18 7 11 > 48 1 -0.36 10 -0.2 11 0.18 12 0.32 14 -0.18 15 -0.11 16 -0.14 17 0.66 18 0.08 19 -0.15 2 -0.57 20 0.28 21 -0.15 22 -0.15 23 0.63 24 -0.15 25 -0.15 26 0.42 27 -0.15 28 -0.14 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.57 40 0.15 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.33 51 0.15 52 0.4 53 0.37 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.8 7 -0.18 8 -0.33 9 -0.09 > 10 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 6 donor 5 5 7 8 9 10 rings 6 16 21 22 24 25 27 rings 6 28 29 30 31 32 33 rings 6 5 10 14 15 18 19 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0394713B00000001 > 79.4455 > 55.923 > 10721379 63 18338813268011931717 11135609 149 18193256517218686095 11297750 10 18048865317965698594 11763715 3 17559976332427546515 12539765 74 17845373435109476088 13533116 47 18131069308109710355 1361 2 18411139130192603979 13692114 37 17979344584525599051 13835254 42 18271805675500348993 14863182 85 18339363071481974828 14918310 93 18130795491001744982 15324884 4 17193727764387604842 15420108 30 17830728017552631348 15484559 13 18262529203322868718 15968369 26 18189349003249398122 17909252 39 18339924792742219066 18365409 1 17840858896073536406 1979834 28 18411410731007248856 20775438 99 18411410735440515655 21304303 282 17481132832159901132 21703447 108 18272082734764375730 22149856 69 18268165296069932995 23559900 14 18335710446029724514 255183 451 18269563732230055807 27425 322 17272840159699098184 376196 1 17826515753598081921 4017518 198 18199759201733169126 4093350 32 18343014489257378115 4144715 1 18334300843234206473 46194498 28 18259987063603844951 513532 50 18412831274149924246 5372103 7 16590029063784645862 70251023 43 18196656194081223410 9831232 110 18334577907206378631 > 645.69 15.86 6.05 1.88 47.98 3.36 -0.1 1.53 0.62 -12.96 -3.21 -3.15 -0.92 2.51 > 1405.182 > 350.8 > 2 5 10 $$$$