19695 -OEChem-10012103073D 31 30 0 0 0 0 0 0 0999 V2000 0.3274 -1.3528 0.2603 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4863 0.6956 0.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 0.0388 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9094 0.6993 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2915 -0.0092 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5921 -0.0423 -1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 0.8162 0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4097 -2.0996 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 2.0487 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3765 -3.5003 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7802 2.7054 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2663 -0.9806 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 0.7508 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0002 1.7311 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2034 -0.0296 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 -0.7097 -1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6005 -0.4386 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5378 0.9442 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 0.8581 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3517 0.3339 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4526 1.8438 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3191 -2.1438 -1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3639 -1.6286 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3754 2.0930 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 2.6322 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1963 -4.1052 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 -3.4719 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 -3.9917 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 3.7511 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 2.6637 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 2.1785 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 M END > 19695 > 0.6 > 1 6 13 14 5 10 16 9 7 8 11 2 12 15 3 17 4 > 5 1 -0.56 2 -0.56 5 0.56 8 0.28 9 0.28 > 6 > 3 1 1 acceptor 1 2 acceptor 3 3 6 7 hydrophobe > 11 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00004CEF00000001 > 17.1524 > 15.262 > 1 1 18409450310227617596 12759256 9 18337378353734818050 14817 1 11158997098690076959 17841504 4 18192443965419757083 18380122 1 17895482526477651577 19021347 4 18122630714857923298 20711985 344 16966873157272426779 21061003 4 18045789974814797547 21499 59 18265889344837522405 21524375 3 18200593742772797852 23211744 41 17676759968056004081 23552423 10 18342173349998014247 23598291 2 18131071494042140837 2748010 2 18191318275728993358 305870 269 18411419535379326185 3071541 236 17763165235358917960 58734987 140 18049703153571693837 7364860 26 18340492170601278761 81228 2 17039786171604417818 > 214.64 4.4 3.57 0.9 3.06 2.21 -0.18 -2.14 0.24 -4.85 0.32 0.67 -0.02 -0.34 > 384.692 > 139.7 > 2 5 10 $$$$