49871313 -OEChem-12282220083D 61 63 0 1 0 0 0 0 0999 V2000 0.1568 2.5198 0.2036 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6772 -1.6635 0.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 -1.7758 -1.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 -2.3366 0.1864 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 -0.6189 -1.1987 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3842 -0.9635 -0.4743 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1099 1.4893 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 0.2548 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4364 0.4700 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5889 1.7330 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 2.7029 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1322 0.1093 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4616 -0.2021 -2.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 1.2569 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 3.0600 1.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5874 3.9315 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4997 -1.1371 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 1.1697 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 -0.0738 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0226 -3.0141 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8719 -1.2278 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1051 -0.1682 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -0.2360 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3215 -3.7055 1.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4599 -0.3986 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 -0.4877 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7562 -0.6880 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8144 -1.6028 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3924 0.7200 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7088 0.0866 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6931 2.3298 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0153 2.3269 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4070 0.0546 -3.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 0.6519 -2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0367 -1.0362 -3.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 3.3481 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 2.2166 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8328 3.8888 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 3.7017 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6077 4.2974 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 4.7570 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3791 -1.5317 -1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6232 2.0792 0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9111 -3.2131 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 -3.5380 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 -2.1994 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3088 -1.0509 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4273 0.6879 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6289 -1.0762 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8092 0.6733 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 -4.7618 1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 -3.2239 2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 -3.6367 2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4929 -3.0690 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6148 -1.3050 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8078 0.4497 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9174 -1.3221 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 0.4279 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9242 -1.6145 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3221 -0.7475 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1564 0.1448 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 6 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 42 1 0 0 0 0 4 17 1 0 0 0 0 4 54 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 M END > 49871313 > 0.8 > 1 11 14 17 4 8 16 6 9 13 15 7 5 10 3 12 2 18 > 22 1 -0.36 10 0.14 11 0.42 12 0.03 14 0.08 17 0.08 18 -0.15 19 -0.14 2 -0.56 20 0.28 21 -0.15 22 0.14 3 -0.68 4 -0.53 42 0.4 43 0.15 46 0.15 5 0.28 54 0.45 6 0.42 7 -0.28 8 -0.17 > 7.2 > 11 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 donor 3 11 15 16 hydrophobe 4 22 23 25 26 hydrophobe 6 1 7 8 11 12 14 rings 6 12 14 17 18 19 21 rings 6 5 6 7 8 9 10 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 12 > 02F8F9D100000001 > 84.5454 > 55.872 > 10076449 9 18114185285100571435 10165383 225 17895187776178944735 10411042 1 18193000541426069963 10670039 82 18409446952322892796 10906281 52 18341335500858017189 11135609 201 10881939685218213023 11315181 36 17632858620774861696 11578080 2 13841425864227456373 12236239 1 17749390317937562616 12553582 1 18338218419684640401 12645989 146 18125442157490864407 12788726 201 18268979913225182785 12954195 1 18202004275053191840 13140716 1 18339642351609260201 13540713 5 18047462327964062818 13583140 156 14045743703243201282 13690498 29 17968659457185626635 13782708 43 17632578232978979406 14251757 5 18335698334226879972 14713325 29 18340498785267828202 14790565 3 17047685080487964064 14931854 50 18262783121568115495 15021287 119 13326850037883740482 15183329 4 18261116219824131542 15250474 111 18188480260847413650 15361156 5 18130791170269964372 16087824 20 18268143168604826981 16945 1 18261653931874507721 18927931 339 18343585152908746246 19427546 20 18335422331482090588 19958102 18 18334574591385936502 20775438 99 16689028188632624815 21236236 1 18342741772019514440 21267235 1 18341893017661926375 22122407 14 15357987737729849324 22182313 1 18049707813653674281 2297311 6 18201999919629325404 23402539 116 18343013389703376460 23557571 272 18272933799840690252 23559900 14 18340480171196364160 25147074 1 18191579749554729466 2748010 2 17615666863379835949 2838139 119 15430038782022148590 335352 9 18412257316749380109 484989 97 18115862083551790423 531348 171 17845371059928907606 57527306 92 14851596653830723359 57527452 28 16486966337260132535 59755656 215 18272084946873012446 > 532.17 13.96 3.74 1.49 41.51 0.7 -0.43 -5.96 -6.77 -5.91 1.65 -1.08 -0.3 0.69 > 1119.628 > 299.8 > 2 5 10 $$$$