69754028 -OEChem-04192417573D 44 45 0 0 0 0 0 0 0999 V2000 2.5681 0.0356 1.9431 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2706 -1.0229 0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 -2.5322 -0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1061 -0.0946 1.6745 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0634 1.1789 -0.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2768 0.0020 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5038 0.6622 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 1.4196 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4724 1.7555 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 -0.6616 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1559 -0.1604 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1067 -0.2970 1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1236 0.8933 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 -0.1679 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0573 -1.7242 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 -1.4772 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0215 3.1835 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 0.1229 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7283 0.2772 -1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0397 0.2135 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 1.7236 -2.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5801 -3.8351 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 0.5051 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5140 2.2038 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0022 0.5355 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5735 0.0075 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5499 -1.1812 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4871 -0.2282 2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9511 0.3925 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4991 -1.3204 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 1.9094 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 -2.7191 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 3.4718 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3481 3.3395 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 3.8723 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 -0.3336 -2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7442 -0.1246 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 2.3920 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 2.0939 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1536 1.7977 -3.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 -4.5502 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0832 -3.9756 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 -4.0690 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0724 0.0751 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 44 1 0 0 0 0 5 23 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 17 1 0 0 0 0 10 15 2 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 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 3 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 69754028 > 0.8 > 1 3 2 4 5 > 24 1 -0.15 10 0.08 13 -0.15 14 0.03 15 -0.15 16 0.08 17 0.14 18 -0.17 19 0.14 2 -0.36 20 0.16 22 0.28 23 0.71 24 0.15 3 -0.36 31 0.15 32 0.15 4 -0.65 44 0.5 5 -0.57 6 0.42 7 0.03 8 -0.29 9 -0.17 > 4.4 > 9 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 23 anion 3 6 11 12 hydrophobe 6 2 6 7 8 9 10 rings 6 7 10 13 14 15 16 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 04285CAC00000001 > 79.1629 > 45.757 > 10090160 65 18335135397601823159 10366900 7 18201992240438530931 10670039 82 18336563628968067676 10906281 52 18335154080957448089 11725454 13 17202748393761902546 11963148 33 18336262461746509907 12236239 1 17822007622869611776 12403259 415 18201723903498084176 12507557 5 17530962505672727093 12553582 1 18339654407904044037 12596602 18 17458343069719617432 12788726 201 17612045071693605962 12839892 36 18409160004693151627 13140716 1 18196376038170545289 13224815 77 18341896243150795061 13583140 156 16805322227868486009 13965767 371 17755302271269273100 14178342 30 18264211296572165789 14223421 5 18196374719499540561 14787075 74 17845927541355528273 14790565 3 18195273172284983505 15042514 8 18266458891660613923 16945 1 18411986866795027167 17349148 13 18260545619504989631 17980427 23 18113902637186397797 1813 80 17096083572872228078 18186145 218 17489596631957055977 18681886 176 18335425703084094012 192875 21 18259702311187701237 19784866 170 18412267224927286243 200 152 16225763030091213697 20028762 73 17843126063665841775 20510252 161 18272654527966139257 20600515 1 18129665329954697649 20715895 44 17606386667440766389 22149856 69 18267611056425751609 23175994 123 14129060305092217845 2334 1 17907863160560776135 23366157 5 18044383716385727990 23402539 116 18271231820302222039 23419403 2 16397702163277711986 23557571 272 18059585667515371860 23558518 356 18117569418496894881 23559900 14 18120381964634918975 23569914 2 15120383132748440419 23598288 3 17829062240098452142 23622692 88 18113896087708774492 2748010 2 18122067503317756959 34934 24 18342170043342844183 350125 39 18196382415664444015 352729 6 18263660600318539783 465052 167 17603591836913832898 469060 322 18268451108526002953 474229 33 18411696603898666363 5104073 3 18194973950676629059 59755656 215 18340209592224564550 7364860 26 18055916498144405446 9981440 41 18408886222234938091 > 442.58 9.99 2.76 1.41 0.47 1.55 -0.17 -2.7 2.24 0.3 -0.52 -1.36 -0.36 -0.49 > 940.2 > 251 > 2 5 10 $$$$