5056214 -OEChem-04262404443D 49 51 0 0 0 0 0 0 0999 V2000 0.2016 -1.7308 -2.5731 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3766 0.2049 0.4596 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9718 -0.4046 -1.9339 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -0.9130 0.7227 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 -0.1538 0.0871 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7453 0.1200 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3728 -0.1530 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1782 2.9835 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -2.1591 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 -1.3897 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9529 2.0764 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 1.3955 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2850 1.1301 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 -1.5509 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8741 0.8900 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 0.3596 1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8424 4.4510 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 -1.1892 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2469 0.6066 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6023 -3.5380 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0774 -2.2867 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8510 2.2161 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0955 1.6592 2.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0764 5.3328 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7288 -4.2914 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 -3.6656 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9447 2.6432 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6152 2.8894 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5243 2.1538 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 2.4075 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1478 1.0890 -2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 0.1533 2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4158 4.5516 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 4.7988 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2556 -0.2224 -2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 0.3464 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 -4.0368 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0698 -1.8860 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7556 1.7386 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9886 2.3341 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7571 3.2209 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 1.3586 3.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 1.2759 2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1149 2.7537 2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8154 6.3766 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5087 5.2777 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8418 5.0293 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6424 -5.3650 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8425 -4.2535 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 19 2 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 3 35 1 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 5 36 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 20 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 12 22 1 0 0 0 0 13 16 2 0 0 0 0 13 23 1 0 0 0 0 14 21 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 24 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 20 25 1 0 0 0 0 20 37 1 0 0 0 0 21 26 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 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 5056214 > 0.8 > 1 40 34 3 39 35 29 31 10 32 27 46 20 38 24 9 13 41 18 22 37 26 44 12 36 21 11 16 43 45 15 2 14 19 28 33 42 17 4 30 8 25 23 6 7 5 > 31 1 -0.57 10 0.36 11 0.06 12 -0.14 13 -0.14 14 0.12 15 -0.15 16 -0.15 18 0.63 19 0.57 2 -0.57 20 -0.15 21 -0.15 22 0.14 23 0.14 25 -0.15 26 -0.15 3 -0.55 31 0.15 32 0.15 35 0.37 36 0.37 37 0.15 38 0.15 4 -0.63 48 0.15 49 0.15 5 -0.55 6 0.12 7 0.18 9 0.09 > 6 > 9 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 donor 1 4 acceptor 1 5 donor 6 3 4 6 7 10 18 rings 6 6 7 12 13 15 16 rings 6 9 14 20 21 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 004D26D600000001 > 74.5961 > 45.702 > 10319926 262 18340481270913421658 10675989 125 17765149475875036673 10937287 8 18265613178730429433 11059845 2 18192125176131501240 11720765 8 17125363425147575422 11725454 13 17917706928876477070 11796584 16 9005967239974596036 12107183 9 18116700838792334818 12173636 292 18409448081424836791 12236239 1 17243004915847880058 12623949 98 11387242234940862560 12788726 201 17899149478812283899 13583140 156 18059007427868682674 13878862 14 17105086202287795253 13955234 65 17615413554888492649 13965767 371 17751361673049782197 14251764 75 18125165931491547881 14848178 96 18125441900045644345 14849402 71 17760650270056082083 15961568 22 17474949208703998464 16988056 13 16966598271192441997 17980427 26 18050553067734294303 21033648 29 18338240362182367384 21033650 10 18116173210697109456 21133410 221 17484768809665889992 21133410 90 17975962483069741807 21304303 282 18265307604840083359 21591340 35 17766002688123211057 23557571 272 18126583420547692558 23559900 14 18340502135585367078 24771293 8 18271539688813277123 2838139 119 18129926928044178424 376196 1 18200310996691073901 508706 21 18270678782854108577 550186 7 18341900743954911198 57124632 79 17975975363154707785 7808743 9 18409173228907953328 9849439 229 18265050241625382897 9981440 41 18335137532458688473 > 508.39 11.27 6.13 1.58 6.73 3.29 -0.37 15.28 2.53 -12.96 0.65 2.17 -0.23 1.53 > 1089.699 > 280.3 > 2 5 10 $$$$