46779881 -OEChem-04262416373D 71 72 0 1 0 0 0 0 0999 V2000 -0.5797 0.1394 -0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1811 1.0252 1.3037 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5103 1.4688 -0.2102 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0568 -2.4439 0.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.3106 -1.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 -0.1435 -0.9093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 2.7078 -1.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1818 -0.0789 1.4286 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 3.4730 0.6242 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3203 3.7107 -1.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7782 -2.7184 1.3475 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -3.8659 2.1077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 -3.6159 -1.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3252 -1.5530 0.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 4.7882 1.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0888 -1.0940 -0.1697 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 0.9048 0.3028 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8599 -0.0230 0.7817 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2457 -0.0444 1.1381 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9859 -1.3844 1.0725 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1802 1.7324 -0.9098 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0475 -1.3939 -0.0292 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9712 -0.1883 0.1650 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1575 1.1134 0.2558 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5269 2.4197 -0.6342 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1407 0.7908 0.9930 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0378 2.3201 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 3.1148 -1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 -2.3491 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 -3.6387 1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1263 -2.5052 -1.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0435 -0.8763 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7072 -3.2601 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 -4.6563 1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 -2.2641 -3.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 -0.7347 -1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 4.6531 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 5.7805 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4964 1.6182 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5807 -0.5017 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3741 -0.0715 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 -1.4926 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2409 1.0930 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 -2.3089 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4942 -0.3068 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6378 1.3163 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4214 3.1753 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9828 1.5332 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5239 2.1865 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8028 2.4483 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9789 -0.8915 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3982 3.8916 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2612 2.3921 -2.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 3.3033 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8146 0.4615 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6551 4.1440 -2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 -3.2299 -1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8544 -4.2874 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5814 -2.9439 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 -4.4490 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 -5.6527 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9402 -4.6440 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 -1.7255 -3.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 -3.2240 -3.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4385 -1.6978 -3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2050 0.3133 -2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8351 -1.3235 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4049 -1.1097 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 5.6060 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3946 6.7166 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 5.8690 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 20 1 0 0 0 0 4 30 1 0 0 0 0 5 22 1 0 0 0 0 5 31 1 0 0 0 0 6 23 1 0 0 0 0 6 32 1 0 0 0 0 7 21 1 0 0 0 0 7 54 1 0 0 0 0 8 26 1 0 0 0 0 8 55 1 0 0 0 0 9 27 1 0 0 0 0 9 37 1 0 0 0 0 10 28 1 0 0 0 0 10 56 1 0 0 0 0 11 29 2 0 0 0 0 12 30 2 0 0 0 0 13 31 2 0 0 0 0 14 32 2 0 0 0 0 15 37 2 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 26 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 M END > 46779881 > 1.4 > 1 23 20 13 6 22 31 2 27 28 32 26 9 10 18 14 24 30 12 3 5 21 25 17 15 19 29 8 4 7 16 11 > 42 1 -0.56 10 -0.68 11 -0.57 12 -0.57 13 -0.57 14 -0.57 15 -0.57 16 -0.73 17 0.28 18 0.3 19 0.56 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 24 0.28 25 0.28 26 0.56 27 0.28 28 0.28 29 0.57 3 -0.56 30 0.66 31 0.66 32 0.66 33 0.06 34 0.06 35 0.06 36 0.06 37 0.66 38 0.06 4 -0.43 5 -0.43 51 0.37 54 0.4 55 0.4 56 0.4 6 -0.43 7 -0.68 8 -0.68 9 -0.43 > 16.4 > 17 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 donor 1 2 acceptor 1 3 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 6 2 19 20 22 23 24 rings 6 3 17 18 21 25 26 rings > 38 > 7 > 3 > 0 > 0 > 0 > 1 > 2 > 02C9CDE900000001 > 79.9251 > 86.379 > 11513181 2 17770230662487264102 11578080 2 17679022599808962951 12160290 23 17406806945428468081 13140716 1 18409166640718090089 13911987 19 18190480267991821588 140371 6 18200317593756247904 15775530 1 17906190782058380834 17921350 177 18269551633502368095 22393880 68 18409725140705259342 23559900 14 18342735204439941321 > 689 9.98 7.3 2.03 0.06 5.55 1.1 4.3 2.21 -1.8 -1.59 -0.05 -1.24 3.65 > 1407.633 > 390.3 > 2 5 10 $$$$