16038217 -OEChem-04252412253D 57 59 0 0 0 0 0 0 0999 V2000 -5.7021 3.3079 0.0618 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3561 -0.4937 0.6923 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4793 0.4535 -1.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6435 1.5049 1.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9121 -2.4875 -0.1428 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.8877 -3.2248 0.2783 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 0.2355 -0.3343 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 0.1879 -0.3446 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 0.1970 -0.3508 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6919 -2.2850 0.0675 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2823 0.3847 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 0.1315 -1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6521 -0.2838 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6623 0.7704 -1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1379 0.2250 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8108 0.0817 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7799 -0.6475 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3933 0.9130 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4085 -0.4730 -1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1703 -1.5455 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1749 -1.2941 2.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4180 0.7342 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 0.9033 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9863 -0.4825 -1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6913 0.2056 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 0.8245 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4044 0.6060 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8533 -0.7006 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2518 1.6710 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2056 -0.9506 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6040 1.4210 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0810 0.1101 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 1.4520 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7476 -0.0776 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 -0.9262 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 0.6419 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2218 -0.1151 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 -1.3679 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2240 0.6706 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 1.8424 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 1.4792 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 -1.0309 -2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5100 -2.4185 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1972 -1.9100 -0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1479 -1.0562 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2566 -1.4463 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8534 -0.6743 2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6792 -2.2641 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4049 1.1456 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4761 0.6955 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9216 1.4621 1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 1.4623 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 -1.0324 -2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 -0.3311 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1551 -1.5114 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2990 2.2368 -0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1405 -0.0468 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 16 2 0 0 0 0 4 26 2 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 54 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 19 24 2 0 0 0 0 19 42 1 0 0 0 0 20 43 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 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M CHG 2 5 -1 10 1 M END > 16038217 > 1 > 1 12 38 33 11 25 23 36 34 31 10 14 24 21 9 7 3 35 2 5 16 22 29 13 26 30 4 18 19 27 8 37 17 6 32 15 20 28 > 37 1 -0.18 10 0.91 11 0.37 12 0.37 13 0.3 14 0.3 15 0.1 16 0.78 17 0.28 18 -0.15 19 -0.15 2 -0.43 23 -0.15 24 -0.15 25 0.12 26 0.54 27 0.09 28 -0.15 29 0.18 3 -0.57 30 0.13 31 -0.15 32 -0.15 4 -0.57 41 0.15 42 0.15 5 -0.52 52 0.15 53 0.15 54 0.37 55 0.15 56 0.15 57 0.15 6 -0.52 7 -0.84 8 -0.66 9 -0.55 > 9.2 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 cation 1 9 donor 4 17 20 21 22 hydrophobe 6 15 18 19 23 24 25 rings 6 27 28 29 30 31 32 rings 6 7 8 11 12 13 14 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00F4B94900000001 > 113.5543 > 55.902 > 10 15 17775282772298049372 10299344 5 18040434386856576226 11315181 36 18186805782137222701 11408170 108 17313103012471281739 11638347 137 17988646260366568246 12013929 94 18411420647834001754 12082328 90 18412824655731967109 12089408 11 18260551125684893548 12592606 108 18260548931151543590 12838862 33 16987986216442050148 13383668 254 11599717445429319414 13560911 43 17203607069519864450 13885169 127 18409167688531737345 13974486 7 17982446303514724871 14117953 113 13984662555645468858 14251764 18 17821732732241231340 14251764 46 18410855451543521444 14428016 248 11959727196638317322 14849402 71 13398625069469165867 15131766 46 17975137853549970796 15183329 4 16877940555646044443 15198563 99 14201667629322787918 15392192 104 18272091609354044126 15461852 350 18409172108010860997 15510794 2 17988646276649567311 15554971 5 17967537869879136596 15840311 113 18410013257041885644 1754908 1 17917992780757094138 17686467 74 18341046406219732713 18608769 82 17632576071507726935 19301679 30 18191301577935318190 19611394 137 18130790126766530507 19841028 212 18264487283477952258 20737093 207 17968364710712519139 21095086 128 18113335314998083290 21315759 40 18187088355601954092 21315763 28 18408605876518147149 21362267 20 18412824707014300163 232437 2 18408323277072069866 23576562 1 12180426715447741163 249057 25 18187381916559347941 249057 3 16343696651866349172 3178227 256 16988848297502623006 4339292 15 18130781305347140983 437795 160 18413101788464794122 44389302 135 18188198794750859786 4874694 18 18341610379134642671 58902169 19 17603591876080157551 59682541 35 17346878961830691994 6081469 158 13190334661420607986 6691757 9 17313115142091694817 67123 10 18410573994453698224 9663363 56 17203889653183978265 99344 41 18334013865254993771 9962374 69 16845278480005511233 > 611.14 35.57 2.1 1.27 29.39 0.53 0.04 11.76 -6.08 -6.81 -0.25 2.43 0.02 -1 > 1291.5 > 343.7 > 2 5 10 $$$$