60187993 -OEChem-05032419073D 59 63 0 1 0 0 0 0 0999 V2000 -4.4840 -0.4820 -2.8324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1596 2.3465 -1.5266 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9422 -1.8869 2.8824 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 -2.2622 -1.5431 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 -1.1657 0.7136 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 -1.1580 -0.3073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 2.9170 0.7295 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5906 -1.3219 -0.7341 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7950 0.1219 -1.2545 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4614 1.0157 -0.0337 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8757 0.0424 1.0031 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1779 -1.8245 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 -0.2964 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2359 0.3470 -1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5545 2.1570 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0763 3.6621 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1038 -2.0374 1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 3.2779 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1741 4.5724 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3433 4.0621 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 0.2218 1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 -1.4962 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 -0.8770 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 -0.0758 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8711 -3.2232 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6780 -1.1590 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 -0.8343 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5464 -1.7408 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7984 -1.0043 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8921 -1.8982 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3380 -2.0282 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 0.2886 -2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3885 1.4448 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0483 0.3716 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9652 -1.7380 -2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1033 -2.8915 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3866 1.3896 -2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9541 0.0966 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 3.1591 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 3.3316 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 2.4895 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0656 4.6424 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9077 5.4904 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4834 4.5670 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6572 4.7508 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 0.8823 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 2.6687 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 0.3960 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2259 -3.8415 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7406 -2.8852 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 -3.8312 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4018 -0.3216 -3.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9838 -1.5351 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 0.1866 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3152 -2.0868 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2459 -0.0255 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 -1.4236 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6932 -1.5661 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0651 -2.9447 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 52 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 22 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 21 2 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 60187993 > 1 > 1 5 7 3 6 2 4 > 38 1 -0.68 10 0.06 11 0.44 12 0.3 13 -0.03 14 0.28 15 0.57 16 -0.19 17 0.57 18 -0.2 19 -0.2 2 -0.57 20 0.4 21 -0.15 22 0.62 23 0.01 24 -0.15 25 0.06 26 -0.14 27 0.14 28 -0.29 3 -0.57 30 0.14 39 0.1 4 -0.57 40 0.1 41 0.1 42 0.1 43 0.1 46 0.15 47 0.37 48 0.15 5 -0.66 52 0.4 55 0.15 6 -0.47 7 -0.73 8 0.3 > 9 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 26 27 28 29 30 rings 6 6 13 21 22 23 24 rings 8 5 6 8 9 10 11 12 13 rings > 30 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0396655900000001 > 83.7763 > 45.678 > 1100329 8 18338241457752618393 11115154 58 17559371610572548869 11578080 2 16446959536645541743 12156800 1 17194099544523741880 12160290 23 17697327213611248328 12293681 160 18047170974557530109 12788726 201 18120642552984845377 13140716 1 18410582798667299801 13149001 5 18187909712911455861 13540713 4 18043520819396640289 13583140 156 18260824925608248330 13782708 43 17488748840728080998 14068700 675 17988347209328712436 14142880 1 17914907430632983209 14363568 33 18196667404557672080 17818456 19 17545027214240405450 1813 80 18130245816776286686 19930381 70 18052261992319158680 20101258 96 18338813259500982120 20721686 56 18340475747538019064 20775438 99 17407071867685726815 21304303 282 17756132393868105948 22182313 1 17970901396223132149 23419403 2 18189620612980829997 23557571 272 18268434521277265838 23559900 14 18335689572615065202 469060 322 18060128817395096614 531348 171 17770218246370171158 6669772 16 17764880486826814316 70251023 43 18339631356303337771 9981440 41 18124871257452348467 > 578.97 9.18 4.81 1.92 9.45 6.98 -0.12 -7.94 -2.43 0.91 1.29 -2.13 -0.86 1.6 > 1252.988 > 315.8 > 2 5 10 $$$$