11526745 -OEChem-05042408303D 75 78 0 1 0 0 0 0 0999 V2000 3.9091 5.6088 -1.8524 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.6102 1.6804 -1.6535 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 -2.3223 1.3357 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 1.3466 -0.5487 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -3.4393 1.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 0.9528 2.7355 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0588 -1.3475 -1.2267 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 -3.5438 0.2146 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 -1.5223 1.1536 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9371 1.4697 1.1461 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1015 -3.4867 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8251 -4.0277 -1.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -4.9580 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7919 -2.7705 -0.9744 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9338 -2.8496 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 -0.6590 -1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 -3.6778 1.4267 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1986 0.8411 -1.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 -4.1245 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 -5.1368 1.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4041 -2.8938 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 -0.5750 0.9091 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5272 2.6164 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4783 -0.3449 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 3.0262 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 0.6930 1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 2.1352 2.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5877 2.6297 2.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 2.7499 1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8530 0.1968 -0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 3.5008 -1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 4.3080 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 4.7731 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 5.1750 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8980 -0.6833 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 1.5696 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1714 -0.1804 -1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3292 2.0725 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3871 1.1975 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6922 -3.0782 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9077 -3.9912 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3857 -3.9169 -2.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2620 -5.4744 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 -5.5456 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -3.1987 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 -1.2571 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0013 -0.8283 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 -1.0365 -2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 -3.2106 2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 1.0131 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4502 1.3328 -2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 -4.5319 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 -4.9256 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 -3.3489 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 -5.2006 2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 -5.6750 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 -5.6646 1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 -1.1660 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1742 -1.0009 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 -1.2947 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7228 0.3092 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8089 1.1013 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 2.0858 2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 1.9440 3.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7344 3.6106 3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4203 3.1961 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2719 3.4027 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4201 1.1371 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0343 3.2329 -2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 4.6402 2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7789 6.1643 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7416 -1.7582 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2395 2.2614 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9955 -0.8614 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4973 3.1453 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 39 1 0 0 0 0 3 15 2 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 5 21 2 0 0 0 0 6 26 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 46 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 58 1 0 0 0 0 10 26 1 0 0 0 0 10 29 1 0 0 0 0 10 68 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 22 59 1 0 0 0 0 23 25 2 0 0 0 0 23 31 1 0 0 0 0 24 30 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 33 2 0 0 0 0 31 69 1 0 0 0 0 32 34 2 0 0 0 0 32 70 1 0 0 0 0 33 34 1 0 0 0 0 34 71 1 0 0 0 0 35 37 1 0 0 0 0 35 72 1 0 0 0 0 36 38 2 0 0 0 0 36 73 1 0 0 0 0 37 39 2 0 0 0 0 37 74 1 0 0 0 0 38 39 1 0 0 0 0 38 75 1 0 0 0 0 M END > 11526745 > 1 > 2 35 75 52 67 24 79 59 63 10 46 15 9 23 45 82 50 83 78 53 33 81 1 47 26 69 76 77 29 54 28 3 40 12 72 42 62 70 71 37 48 49 73 68 51 7 19 74 58 34 17 84 38 43 6 41 20 27 60 66 64 18 32 16 30 11 31 61 25 39 57 4 55 65 56 5 14 44 36 21 80 8 22 13 > 52 1 -0.19 10 -0.73 11 -0.19 12 -0.2 13 -0.2 14 0.43 15 0.57 16 0.27 17 0.36 18 0.28 19 0.3 2 -0.19 21 0.57 22 0.36 23 0.08 24 0.14 25 -0.14 26 0.57 27 0.14 29 0.3 3 -0.57 30 -0.14 31 -0.15 32 -0.15 33 0.19 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.36 40 0.1 41 0.1 42 0.1 43 0.1 44 0.1 46 0.36 5 -0.57 58 0.37 6 -0.57 68 0.37 69 0.15 7 -0.9 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.66 9 -0.73 > 6.2 > 10 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 9 donor 6 23 25 31 32 33 34 rings 6 30 35 36 37 38 39 rings > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 00AFE25900000002 > 101.0449 > 50.748 > 10256941 240 17622715840392982960 10290309 65 17979086195155736094 10439779 11 18262224539427420914 10675989 125 18411695474765970449 10721379 63 18268697339185315137 10816530 23 17972032814857736061 11720765 8 18199740367247287820 12166972 35 18199744744029257863 12522641 24 18337112242937722213 12788726 201 17397828977836817158 13383668 262 16625136556274955221 14068700 675 17984979302201924766 14114206 34 17763222087819825796 15439362 3 18410568522164710132 15721738 15 18270677683590881497 15968369 26 18196910340623686305 15975801 100 17544195338867160304 20764821 26 17911822446171793106 20775438 99 18197473303599900599 21716022 299 18059849532899296553 23559900 14 18338790131434363367 24771750 20 18411131459823365293 25223398 141 17760650669684206608 3298306 158 18126555941489006929 35225 105 17404568365808449512 4066623 53 18052809261673880522 508180 173 18045221540225114421 508706 21 16617596272755542770 57527295 17 17703227446936874657 57527306 92 18055057784000693318 6608658 132 17619636778264685867 > 744.65 11.32 9.19 2.48 20.44 1.16 -0.84 2.47 9.44 -16.04 -0.45 0.11 0.63 2.17 > 1559.446 > 421 > 2 5 10 $$$$