44416501 -OEChem-04252409033D 52 55 0 0 0 0 0 0 0999 V2000 7.0703 -1.1892 2.4352 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5103 -2.1577 -0.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 -1.8200 0.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0175 -0.0074 -0.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 2.1586 0.3635 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9369 0.1022 0.1483 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4234 0.4012 -0.2649 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2937 0.4702 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1257 1.8243 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 1.0381 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6607 0.6651 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5426 -0.1471 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8027 -1.4438 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 0.8747 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2599 2.6254 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5241 2.0270 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2855 -1.2328 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 1.9363 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8612 -0.3446 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3817 -1.1969 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1600 -2.8478 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0404 0.5591 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 1.7786 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2440 -0.5024 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1831 -0.7388 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6463 -0.6057 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5715 -0.7919 0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0853 -0.2860 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9358 -0.6582 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4497 -0.1522 -1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3749 -0.3384 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7729 -0.9632 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 -1.2021 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2501 -0.7271 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 3.6844 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4033 2.6461 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7029 0.7529 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 2.8941 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 -1.1869 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9562 -1.8895 -2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1574 -0.1802 -1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4694 -1.3218 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7800 -3.6168 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2456 -2.9689 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7268 -3.0385 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0624 2.6139 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6227 -1.4744 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 1.2228 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3787 -0.1437 -2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6700 -0.8001 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7917 0.0954 -2.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4372 -0.2346 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 17 2 0 0 0 0 3 25 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 37 1 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 7 48 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 24 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 44416501 > 1 > 1 3 8 10 5 9 7 6 2 4 > 43 1 -0.18 10 0.13 11 0.12 12 -0.15 13 0.06 14 0.05 15 -0.15 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.57 22 0.12 23 -0.15 24 -0.15 25 0.54 26 0.09 27 0.18 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.27 33 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 0.03 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.55 7 -0.55 8 -0.15 9 0.23 > 7 > 11 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 donor 1 7 donor 3 13 20 21 hydrophobe 3 4 5 10 cation 5 4 5 8 9 10 rings 6 14 18 19 22 23 24 rings 6 26 27 28 29 30 31 rings 6 8 9 11 12 15 16 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 02A5BDF500000001 > 88.9346 > 55.928 > 10 15 11384119648473278903 10162869 55 17675926513131462806 10299344 5 18187650176691132836 10411042 1 18341050822490526673 10533779 47 15985115089468885806 106641 1 17988639701692758448 11135609 99 18339363075840388775 11315181 36 17603876593662470993 11409948 35 11530744996448737872 12013929 94 18342742927344598550 12089408 11 18261115141275468272 12539745 222 17417818327569869225 13692114 37 18336539504052746730 14040222 383 18411418423262508378 14068700 675 18408608054172555068 14251764 18 18113622262047874768 14344974 52 13479140129424576207 14429380 56 16733274521309465412 15064986 266 17894920646604427529 15183329 4 18114187406703346912 15198563 99 14852161772542351350 15328684 2 18044086866069807136 15419008 47 17274534331461816168 15461852 350 18410860949096379092 15510794 2 17489592225135955509 1577012 14 18187649046671771960 15849732 13 17846779581874709892 15979999 66 17967250905460059876 16120349 18 17385447644380808276 1754911 235 14418131837888928999 1818759 1 18342462551689832583 18335252 98 17917714583019726302 18681886 176 18411697694757316240 20105231 36 17275109410360104814 21130935 74 18127974114152899202 21150785 3 17894916222149425940 21267235 1 18341615932152627493 21792938 703 18339096929544370246 21927370 108 16917076551050715857 232437 2 18412266121574579526 23389318 12 18040157327232801196 23522609 53 17972630756099953340 23524908 199 12973872694689582304 23569943 247 17694234270671889954 23576562 1 14708067616994968455 23729398 52 18193844966662826049 2835820 83 18266180725091051211 3178227 256 15769775767048629422 335352 9 18187650219424385262 335507 130 17917990590275943204 3383291 50 18342738537851774275 397830 11 17059477660939308898 4339292 15 18131062754464078189 4461854 278 17846502564800376631 44802255 64 14056998343953447059 4760202 170 14418137356858744806 5219985 9 18040999518944268588 54039377 194 18410576223842652271 57527295 17 16878209876288105833 59521270 166 18334853889198719885 59682541 35 17489585666821244222 636775 8 18410299138185413407 67123 10 18412265039026341684 9953998 17 15554444124637048303 9962374 69 18340483464829183437 > 608.17 35.23 2.32 1.19 1.23 0.27 -0.14 -24 4.6 5.57 -0.35 -2.5 -0.35 -2.02 > 1326.202 > 330.7 > 2 5 10 $$$$