638015 -OEChem-04162403123D 49 49 0 0 0 0 0 0 0999 V2000 8.7049 -1.1237 0.6412 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5389 0.8655 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9341 0.1864 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8892 -1.2663 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 -0.0455 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9519 -2.0545 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6406 -1.3604 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2148 1.1952 1.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6713 2.1943 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1452 0.5928 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6368 -2.3078 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9729 0.0016 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 0.5792 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 1.9762 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5117 -0.0553 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 0.4244 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9448 -0.3151 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3470 0.0840 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6362 1.4589 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -0.6896 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8287 -0.3403 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3192 0.2275 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6580 0.7312 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8938 -1.7028 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5615 -1.3434 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4596 -2.2658 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7544 -3.0224 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 1.7805 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0754 0.2892 2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2953 1.7861 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5615 2.7493 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8175 2.8608 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7635 2.0145 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 1.5769 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 -2.8893 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9016 -1.8125 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1508 -3.0176 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9559 -0.9717 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 2.4097 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1241 2.6726 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 1.9942 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 -1.0622 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 1.4134 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 -1.3130 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 2.2224 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2145 1.5465 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6781 1.7544 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2046 -1.6829 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1059 0.6427 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > 638015 > 0.8 > 2 21 15 9 8 7 1 13 11 6 18 5 20 23 14 17 3 12 4 10 22 16 19 > 24 1 -0.57 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.14 21 0.5 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.06 5 -0.14 6 0.14 7 -0.28 > 5.8 > 5 1 1 acceptor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > 21 > 0 > 0 > 4 > 0 > 0 > 1 > 1 > 0009BC3F00000002 > 54.7045 > 25.373 > 10 15 16917063387339449456 10066227 49 13262943080877816600 10076449 9 11241974785677444101 10299344 5 18334859424762808286 11315181 36 18342459257444427433 11524674 6 17131832088161341470 12091667 2 17458345221276536668 12166972 35 17313105259514520732 12236239 1 18334860540731703316 12516196 113 18261110794478622212 12616971 3 18040719190707313236 13288520 33 18333449859319216685 13403585 85 17561083605135195801 13533116 47 16805592630941734912 13668630 136 16732702774519404834 13885169 127 18412543176834568888 14251764 18 18410575115482198116 14251764 46 18202001018892818980 14849402 71 18268151040810414688 14933364 13 18413671323025339384 15021287 119 17894918433551571396 15183329 4 17095518500962285570 15348495 7 17417803015510512890 15461852 350 17489299811521386661 15716309 27 18333452062067772736 17093844 174 18408317774633550665 17780758 139 18272651242716739937 17844677 252 18272093837329162704 1813 80 17676778599302147670 19489759 90 17346880039978233561 20281389 69 18411699898302431056 21150785 3 13551193282392473450 21267235 1 18259706721976253847 21315763 28 18335138708921167076 22224240 67 17060614508591351070 23035841 295 18409449193799961974 23081809 10 18040721381167085708 23402539 116 18259701198695862116 23466295 7 15649045108637735251 23522609 53 18044686198559544276 23559900 14 17917986213213820513 351380 3 18113333120206361554 397830 11 17202187703003555290 4073 2 18114185293658656474 4214541 1 18341895208090199901 5104073 3 18270966863490423544 559249 180 18408884040565195751 58260988 114 17386585673254436667 6327066 14 18045212744855493885 999808 66 17677061234500712059 > 426.3 21.61 1.99 0.99 41.57 0.14 -0.22 5.13 -5.25 -2.61 0.42 -0.8 -0.14 -1.19 > 853.045 > 251.5 > 2 5 10 $$$$