49845136 -OEChem-05102419223D 51 53 0 0 0 0 0 0 0999 V2000 -4.2844 2.6630 0.0496 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 1.8424 -1.1575 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4318 -1.8088 -0.6879 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5464 0.0540 -0.8086 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0681 -0.7966 1.1282 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 -3.0085 0.6566 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4737 -4.7350 1.1736 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 -5.2685 -0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 3.3276 0.7251 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3152 -1.1998 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6215 3.0911 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2318 -2.0668 -1.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9838 3.2962 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7864 0.9553 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7040 0.1325 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 -1.7095 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 3.7721 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 2.3137 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8558 1.5858 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4801 0.4456 1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0914 -0.8867 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 -2.2818 -2.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 0.3049 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 2.1627 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 4.9152 1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 0.1779 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 -0.3991 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 1.4587 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5513 -0.5753 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3379 -3.2428 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7666 -4.5196 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 -3.0361 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 -1.6285 -2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1686 4.3676 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1118 2.8419 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9479 0.5211 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5389 1.0721 2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 -1.2715 2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3171 -1.3284 -2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 -2.9154 -3.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 -2.7646 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0459 -0.2122 -1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9908 3.1607 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 4.5842 1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6579 5.3890 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 5.6777 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 -1.3981 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1022 1.9164 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4389 -3.3428 2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 -2.4262 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 -5.5632 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 16 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 51 1 0 0 0 0 8 31 2 0 0 0 0 9 17 1 0 0 0 0 9 18 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 22 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 24 28 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 49845136 > 1 > 1 32 15 61 52 44 22 12 29 60 3 66 2 69 24 27 76 38 20 23 21 10 37 49 41 34 6 48 72 74 8 70 50 11 54 58 26 47 57 31 25 18 33 13 67 40 75 46 65 43 51 28 14 78 7 5 55 42 59 45 19 16 63 36 9 77 39 56 4 17 80 62 79 53 68 35 30 64 81 71 73 > 38 1 -0.33 10 -0.14 11 -0.14 12 0.14 13 0.41 14 0.1 15 -0.15 16 0.08 17 0.05 18 0.33 19 0.05 2 -0.08 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 0.18 26 -0.14 27 -0.15 28 -0.15 29 1.16 3 -0.34 30 0.34 31 0.66 36 0.15 37 0.15 38 0.15 4 -0.34 42 0.15 43 0.15 47 0.15 48 0.15 5 -0.34 51 0.5 6 -0.36 7 -0.65 8 -0.57 9 -0.57 > 9 > 9 1 22 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 31 anion 5 2 9 11 17 18 rings 6 10 14 15 16 20 21 rings 6 19 23 24 26 27 28 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02F8939000000001 > 67.0639 > 45.734 > 11014199 57 17904486551308773978 11285246 1 18053925523104990343 12788726 201 18338506448306496144 12969540 37 17616814770040324405 14251757 5 18335149712833055830 14659021 117 18266442377547693016 14725015 67 18411696621759049969 15322534 239 18337107843825769774 15361156 5 18271537446449770318 15927050 60 18194958531765563549 16719943 64 18335420119214996610 17627616 140 17975127643773526739 19311894 1 18337110163425030266 19611394 137 18272075116621807136 20764821 26 18263088880163355566 20771845 165 16958162869102337828 20771845 38 16414065266751955460 20775438 99 17190062426322483535 20775530 9 17398112033293083691 21133410 52 16396616468776518212 22440779 20 15907199271840628428 23516275 137 17684672934413788530 3027735 51 18337389323144517875 3383291 50 18410007754687242675 3882209 13 17476889799456119298 463206 1 18267021837223329826 5080951 261 17970043605618921912 5265222 85 18261963959314378341 > 601.25 10.57 6.96 1.54 19.95 3.98 0.37 0.91 0.5 -5.28 -1.92 -1.28 0.79 -0.04 > 1263.463 > 345.3 > 2 5 10 $$$$