60193711 -OEChem-04232411393D 65 69 0 1 0 0 0 0 0999 V2000 -3.5116 -2.1749 -2.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7919 1.7487 0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1193 -3.2489 0.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 3.1674 0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2063 0.1632 -0.5939 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4277 -2.4619 -0.3181 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1991 -0.4551 0.5235 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 1.1877 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 2.2591 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1087 2.0131 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 5.2121 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3352 1.1994 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5803 -0.2566 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4709 3.9918 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1049 5.9477 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 5.1597 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 -1.3100 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 -1.2558 -0.7255 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8629 -0.7635 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 -2.1598 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.8233 -2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4248 0.5699 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1189 -0.2130 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 -3.8074 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -3.0195 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1990 -1.0621 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0475 -2.4444 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4773 -0.2072 1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2903 0.0888 2.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4157 -1.3886 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -4.6566 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 2.0165 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 2.6285 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8422 2.1741 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 1.6379 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 5.8096 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2112 0.9644 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8058 2.1865 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 4.3348 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3669 3.4343 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 5.5602 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0955 7.0283 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 5.7099 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6066 4.2458 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2229 -1.8504 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 -2.7254 -2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 -1.0997 -2.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2668 0.8606 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 -4.4045 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1864 -3.8052 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1523 -4.2288 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6408 -4.0871 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 -0.6278 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8968 -1.4179 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7377 -2.5277 -2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9287 0.6738 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2512 0.2967 3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6436 0.9605 2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8245 -0.7572 3.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3983 -1.1933 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5567 -1.5837 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0141 -2.3028 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8552 -5.1419 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -4.9766 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1870 -4.9879 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 55 1 0 0 0 0 2 22 2 0 0 0 0 3 27 1 0 0 0 0 3 31 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 7 22 1 0 0 0 0 7 28 1 0 0 0 0 7 54 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > 60193711 > 1 > 1 2 7 8 16 5 17 14 13 4 18 6 15 3 12 10 9 11 > 38 1 -0.68 10 0.21 11 -0.19 12 0.3 13 -0.16 14 0.37 15 -0.2 16 -0.2 17 -0.33 18 0.48 2 -0.57 20 -0.15 21 0.28 22 0.69 23 -0.15 24 0.26 25 -0.15 26 -0.15 27 0.08 28 0.3 3 -0.36 31 0.28 36 0.1 4 -0.69 41 0.1 42 0.1 43 0.1 44 0.1 48 0.15 5 -0.66 52 0.15 53 0.15 54 0.37 55 0.4 6 0.05 7 -0.73 8 0.16 9 0.21 > 8.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 donor 3 28 29 30 hydrophobe 4 4 8 9 10 rings 5 6 13 17 19 20 rings 6 19 20 23 25 26 27 rings 6 5 8 12 13 17 18 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967BAF00000001 > 93.9337 > 61.078 > 10074138 170 17398376543006921152 10169797 241 18048346580295638539 10190108 129 17471030532509906203 1100329 8 18267589190230866708 11297750 10 18040992896188847373 11763715 3 18048059392937603116 12633257 1 18265073400452813051 12788726 201 18122355584128430678 13009979 54 18045508517445354158 13140716 1 17976820114354401302 13540713 5 17986668371738634327 138480 1 18338785772153671732 14363568 33 18408609175253399436 14713325 29 17689714160909768906 14790565 3 17977951511503521308 14955137 171 18338240366614036375 15230672 131 17902795503565543228 15927050 60 17980769555589009334 18785283 64 18336548329788176049 19319366 153 18053393377015549297 20739085 24 18341902839819719826 21033648 29 17558813019640771995 21796203 349 18121531039905638459 23845131 108 17975699712190405219 25147074 1 17915174835644640909 3380486 145 18196067993972273332 3418910 222 18190182279556791802 563151 40 17689738753386519212 6058803 2 18129936922876207855 6679774 75 17970900297302712968 79837 15 17328864808308906480 9896288 288 17545594553149776010 9981440 41 17615954947567553456 > 600.43 10.32 7.76 1.45 12.68 8.57 -0.02 -5.11 -5.49 -15.65 -0.48 2.01 -0.27 -2.05 > 1284.26 > 337.4 > 2 5 10 $$$$