11487674 -OEChem-04182407393D 53 56 0 1 0 0 0 0 0999 V2000 -1.2967 -0.8693 -1.7377 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3231 1.1783 -1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2074 1.3272 1.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2014 -1.0229 2.5357 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7274 1.4008 0.2936 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 0.8470 -3.3788 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0719 3.3778 2.7908 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1507 -2.9966 0.5922 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 1.5590 -1.9568 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 -1.1966 0.4218 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 -1.8913 -1.1450 N 0 0 2 0 0 0 0 0 0 0 0 0 0.4905 1.4654 3.9967 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 -0.3956 0.5344 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0042 -1.8654 0.7649 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4422 0.1708 -0.7424 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3570 -2.7338 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 0.8288 -0.5668 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0518 -0.2203 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7545 -1.5695 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2828 -1.0822 1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 1.9312 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3412 0.1135 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7296 -2.5569 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6090 -1.0316 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2298 1.4098 -2.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 -0.8775 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9995 -2.2106 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2034 2.4800 -2.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2414 2.1642 2.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 -3.2395 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2377 2.0504 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6329 3.4551 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0668 0.2893 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9494 -2.2577 1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 -3.2301 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7741 -3.5298 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 1.3228 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0045 2.4561 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 2.6893 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 -3.5962 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 -0.0916 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4905 -1.0899 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2232 -1.8731 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 -0.5921 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9675 3.4065 -2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1275 2.6643 -4.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 2.1550 -2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 -4.2761 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 0.4598 3.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5487 1.9327 4.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7513 4.0260 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0788 3.9331 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3748 3.4420 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 29 1 0 0 0 0 4 20 2 0 0 0 0 5 22 1 0 0 0 0 5 31 1 0 0 0 0 6 25 2 0 0 0 0 7 29 2 0 0 0 0 8 30 2 0 0 0 0 9 31 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 29 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 30 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 30 48 1 0 0 0 0 31 32 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 11487674 > 1 > 1 3 9 8 2 7 5 6 4 > 39 1 -0.26 10 -0.36 11 -0.49 12 -0.8 13 -0.05 14 -0.05 15 0.65 16 0.46 17 0.14 18 -0.14 19 0.1 2 -0.43 20 0.57 21 0.28 22 0.08 23 -0.15 24 0.06 25 0.66 26 -0.15 27 0.09 28 0.06 29 0.78 3 -0.43 30 0.42 31 0.66 32 0.06 33 0.1 34 0.1 4 -0.57 40 0.15 44 0.15 48 0.06 49 0.37 5 -0.23 50 0.37 6 -0.57 7 -0.57 8 -0.57 9 -0.57 > 9.8 > 9 1 12 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 11 15 17 18 19 rings 6 18 19 22 23 26 27 rings 7 1 10 11 13 14 15 16 rings > 32 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 00AF49BA00000001 > 115.7201 > 46.283 > 10006869 2 17703525297737785921 10165383 225 18122914384410435108 11115154 58 17268029521481768581 11578080 2 18197475519412407221 12156800 1 15821093406253607792 12160290 23 17057819399398907600 12633257 1 18270977777356237483 12788726 201 17630914671078981120 13140716 1 18265337213616341852 133893 2 16914503792114173457 14068700 675 17556266533589001660 14142880 1 17552351073671344794 14400156 96 18265627661913968457 14790565 3 17686917419402958261 15238133 3 17917727789321215434 16945 1 18265350567028452327 17980427 26 17701246173584652081 19319366 153 18126013890962453362 20600515 1 17978507538633617918 229495 10 18409726304746937591 23419403 2 18269255942378371609 23557571 272 17095522928524746663 23559900 14 17530969068240486647 3493558 16 18265348235146794141 350125 39 18260274035896276638 484985 159 17832153714286842842 57527306 92 16267749079830497754 57527585 103 17690014340174115855 7399639 24 17969501692030104124 > 590.78 7.79 4.04 3 1.64 0.34 -1.66 -3.65 -0.29 -3.58 0.08 2.2 3.11 1.75 > 1280.889 > 317 > 2 5 10 $$$$