70649956 -OEChem-04242422033D 55 56 0 0 0 0 0 0 0999 V2000 -3.7225 0.6594 -0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1963 1.6360 0.6648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7977 -3.1350 -0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8631 -1.2675 1.2159 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.0225 -1.7819 -0.9122 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1738 0.8986 0.3959 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 -0.8559 0.0573 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3395 -1.5681 0.1171 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4313 -1.3048 -0.1849 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0852 3.0097 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3387 1.7361 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 4.1907 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6003 2.8277 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1461 -0.5585 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 -1.9046 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7582 -0.6760 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 -0.6778 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9234 -1.6698 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 0.5647 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 -2.0272 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9248 -3.0158 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3128 -2.8983 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 2.7748 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3747 0.7243 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 -1.7607 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -0.3585 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9819 3.5058 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6481 -1.6010 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0288 4.7266 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 -0.1927 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 3.2259 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2613 1.9205 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5658 1.4786 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5499 4.3532 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1355 5.1116 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8420 4.0222 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1233 3.7461 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9533 2.0275 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8944 2.5771 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1825 0.1883 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4696 -3.9813 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 -0.0149 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9057 -3.7727 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5936 2.4723 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0971 3.4322 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7999 1.6940 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -2.7513 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1962 2.8215 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 3.8028 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2313 -2.4829 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 5.4408 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2684 4.4450 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 5.2322 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0893 -2.2272 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4427 -1.2165 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 20 2 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 30 2 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 7 42 1 0 0 0 0 8 18 1 0 0 0 0 9 30 1 0 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 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 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 43 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > 70649956 > 1 > 1 27 25 28 20 29 30 6 17 14 16 24 22 11 26 23 12 9 10 19 5 21 13 4 31 18 15 3 2 7 8 > 34 1 -0.36 11 0.28 14 0.08 15 0.09 16 -0.15 17 0.12 18 0.13 19 0.08 2 -0.36 20 0.54 21 -0.15 22 -0.15 23 0.28 24 -0.15 25 -0.15 26 0.09 28 -0.15 3 -0.57 30 0.54 4 -0.52 40 0.15 41 0.15 42 0.37 43 0.15 46 0.15 47 0.15 5 -0.52 50 0.15 54 0.37 55 0.37 6 -0.57 7 -0.55 8 0.91 9 -0.8 > 11 > 13 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 donor 3 10 12 13 hydrophobe 6 14 15 16 18 21 22 rings 6 17 19 24 25 26 28 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0436086400000001 > 104.5551 > 66.055 > 10050765 1 18267867168993902943 100830 39 18411419475238851441 12107698 1 18411697729216995199 12166972 35 18272370927233493536 12677640 9 18341895144162517609 12925494 130 18339075996079186177 13073987 5 18335700507871423706 13140716 1 18118974839213247347 13402501 40 18411134740730181174 13560911 43 18335982051551079323 14341114 176 18336829804790890002 14466204 15 18410291402532445602 14790565 3 17691973665357284625 15320467 1 18194683657568556745 15400415 2 17546163005152046960 17844677 252 18410579513064556914 20721686 56 18264488575824387755 21033648 29 17917131871657902418 21133410 38 17336465238651103177 21133410 90 17418368108579256345 21236236 1 18411980243581027247 21279426 13 18198910214888814310 221357 26 18342735247447382931 22311459 1 18410293648732334567 23559900 14 18266733778077994618 283562 15 18408882911611867243 350125 39 18338801216175287243 4144715 1 18409176510775014778 5104073 3 18114743711672929666 > 567.23 16.09 5.4 0.78 12.19 5.66 0 -1.27 1.33 -5.5 -0.55 -0.33 0.21 -0.18 > 1189.126 > 321.2 > 2 5 10 $$$$