16721055 -OEChem-04192422183D 59 61 0 0 0 0 0 0 0999 V2000 6.1384 -0.2837 -0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8274 -1.8608 1.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7473 0.3087 0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0462 -1.0973 -1.5704 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0095 3.0887 -1.3347 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2864 1.7287 -1.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1662 -0.6386 0.3729 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5008 -0.3521 0.5541 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4940 1.9742 -1.0854 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2645 2.3529 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6179 -2.6515 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 1.1959 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 -1.3204 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9235 -0.1475 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0494 2.5316 -0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2493 2.0928 1.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 3.6374 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5839 -3.0265 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3929 -2.5884 -1.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 -3.7247 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 1.3135 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 -1.1407 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 0.1672 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 0.3162 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7995 -0.3090 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3693 -0.6197 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9003 -1.0168 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 0.9508 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4258 0.2220 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5749 -1.3171 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6547 1.2288 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9955 -1.0149 1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3773 2.5807 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6152 3.4714 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7833 1.7439 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9756 1.3021 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7204 1.8283 2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8364 2.9949 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 3.5825 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7822 3.9039 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1592 4.4881 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0986 -2.9458 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9148 -4.0669 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4953 -2.4233 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3005 -1.9805 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7655 -2.1948 -2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -3.5925 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 -3.5321 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9736 -4.7022 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 -3.8533 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4964 2.2528 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 -1.9613 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3651 1.2973 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0646 -1.6082 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 0.0228 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1717 -2.2965 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1099 2.1908 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3551 -0.9272 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7769 -1.4874 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 27 1 0 0 0 0 2 32 1 0 0 0 0 3 29 1 0 0 0 0 3 32 1 0 0 0 0 4 26 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 54 1 0 0 0 0 8 26 1 0 0 0 0 8 55 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 21 2 0 0 0 0 13 14 1 0 0 0 0 13 22 2 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 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 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 30 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 29 31 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 M CHG 2 5 -1 9 1 M END > 16721055 > 1 > 1 17 16 7 2 19 18 27 29 3 20 15 6 4 28 21 11 26 22 5 25 24 23 14 13 8 9 30 10 12 > 32 1 -0.57 10 0.14 11 0.14 12 -0.12 13 -0.12 14 0.54 2 -0.36 21 -0.15 22 -0.15 24 -0.05 25 0.09 26 0.54 27 0.08 28 0.13 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 0.56 4 -0.57 5 -0.52 51 0.15 52 0.15 53 0.15 54 0.4 55 0.37 56 0.15 57 0.15 6 -0.52 7 -0.52 8 -0.41 9 0.91 > 7.6 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 1 8 donor 4 10 15 16 17 hydrophobe 4 11 18 19 20 hydrophobe 5 2 3 27 29 32 rings 6 12 13 14 21 22 23 rings 6 25 27 28 29 30 31 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00FF249F00000001 > 113.2867 > 72.813 > 10 15 18113896121330463433 10411042 1 18125444099918277782 10673678 19 18117852220777567604 11497681 19 18200305658712058543 12616971 3 17846488219091772326 12730499 353 18411138061156443872 12788726 201 16845583001702418801 13073987 5 18343585118454211817 13383665 225 17897744282036481950 13533116 47 18130788958155747474 13726171 33 16700889599939840484 13782708 43 18334858273374476067 14118638 360 18411700984617862152 14341114 176 18408605859896959829 14461889 52 18188491388395072970 14675020 138 18130493237574155552 14933364 13 18410013251702003953 15183329 4 16630811023636578449 15392192 104 17489035954754166895 1577012 14 17632293502015897687 16990366 60 18120651332785417026 17844677 252 18337393746813009448 18335252 98 18335707182334315723 18608769 82 18335138747607456627 19427546 62 18267584792347587298 20157964 124 18342177782620606682 21130935 74 18411705387703347291 21315759 40 15791727490626797618 220451 1 17703789253853878479 22149856 69 18411147926317236281 23081809 10 17418369208185211599 23522609 53 17488480701054774345 23559900 14 18269826541832122994 255183 451 17844260536559041734 2747138 104 17749402477137742545 3004659 81 18131633349069298534 3178227 256 18411975876591044826 335507 130 18411135870000566582 3383291 50 17313957441356186291 397830 11 18335986458446441891 4073 2 18189339124571280354 4098825 35 18408886217754931840 4144715 1 18335710433793500257 44317340 157 18342454846354641696 46194498 28 18410293575928056022 5104073 3 18335694997100932873 5109719 28 18263370350956018696 6697151 62 17906425772383137366 > 608.39 22.92 3.81 1.19 27.12 0.14 -0.18 0.02 4.41 -7.99 -0.41 -0.08 -0.13 3.04 > 1317.325 > 333.6 > 2 5 10 $$$$