70699547 -OEChem-03292401453D 33 34 0 1 0 0 0 0 0999 V2000 -2.7748 2.2142 0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7608 0.8792 -1.1649 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8989 0.0422 0.1430 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4738 0.6238 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1368 -0.2934 1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5824 -0.4207 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 -1.1853 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9184 1.0600 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2236 -1.6015 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 -1.9218 -1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 -0.7494 1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0025 -0.0878 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 1.0199 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7569 -0.8823 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 1.3332 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0935 -0.5690 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6757 0.5388 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4824 1.3451 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1734 1.1932 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4468 -1.0785 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 0.5806 2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1754 -1.5148 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 -2.3569 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 -2.8088 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3038 0.0065 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7008 -0.9490 2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 -1.6814 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 1.6481 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 -1.7466 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4304 2.8907 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3749 2.1951 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6807 -1.1867 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7163 0.7828 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 30 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 70699547 > 0.6 > 3 21 13 16 24 23 14 7 15 4 9 6 12 17 8 22 11 18 5 10 25 20 26 19 2 1 > 24 1 -0.65 10 -0.15 12 0.03 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.57 22 0.15 23 0.15 24 0.15 28 0.15 29 0.15 3 0.2 30 0.5 31 0.15 32 0.15 33 0.15 4 0.14 6 -0.17 7 -0.29 8 0.66 9 -0.15 > 3.4 > 6 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 3 1 2 8 anion 6 12 13 14 15 16 17 rings 6 3 4 6 7 9 10 rings > 17 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0436CA1B00000003 > 47.7461 > 30.502 > 11132069 177 18273209811835096284 11543360 7 13326565268091717016 12077114 3 18335136470984710685 12251169 10 18334016107438373006 12363563 72 12757156817501896499 12403814 3 18339647832076875563 12507560 40 18113623378159025482 12707595 3 11314317169383604830 128620 24 11455881477814279308 12892183 10 17967537886810637586 12932764 1 18341334495630013096 13214271 11 17894347799948694700 13296908 3 15140670402349861086 13583140 156 17968094243725664608 13675066 3 18334574651129758754 13764800 53 17203061766922929970 14144814 61 18343016731361941014 14289901 80 17386297604648019632 15309172 13 18272657852376145622 15375462 478 18113908190330612997 15775835 57 18413386544807003118 16752209 62 17986933323311934846 16945 1 18059860570885605799 18186145 218 17346611754925112756 200 152 17895470457472175139 20279233 1 15984820471854955326 204376 136 18130792252221693823 20510252 161 17845934159763039566 20645477 56 18131354132886384060 21065199 12 17748829626641118976 21524375 3 18343013355143204127 21713013 43 10879983670747622232 22169311 14 17385440999237985378 22646028 28 9295292755086564244 2306618 200 18059857276977986409 23402539 116 17967807246312314797 23419403 2 13772393933443016611 23557571 272 16055735724207971791 23559900 14 17603862265772462050 26918003 58 17385998473345643704 27216 239 18410298003860178305 2748010 2 18055089674237613935 2838139 119 17533752954858012029 3268164 11 16630518536137049125 3286 77 16661214779007134428 4028521 119 16773793667000691257 4340502 62 17458909224435767081 5104073 3 17894909637975572576 59755656 520 17275117119161892255 633830 44 15984832536207054056 77492 1 18336538417583502766 81228 2 17557697250924152367 > 338.11 8.14 1.71 1.38 5.35 0.11 0.43 2.26 1.85 -0.78 -0.44 -1 -0.36 -0.28 > 722.739 > 186.4 > 2 5 10 $$$$