1796110 -OEChem-04232401313D 45 48 0 0 0 0 0 0 0999 V2000 1.4766 3.1732 0.5992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9337 -2.5691 -1.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7896 2.7884 0.3612 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 0.6516 0.4376 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 -0.0051 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5169 0.5010 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 1.8629 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 0.9034 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 -1.4825 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 -0.4029 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 -2.3609 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 2.3843 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1698 -1.8312 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 1.6344 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1451 2.2837 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8036 0.0273 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5256 0.9712 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0944 -2.0568 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 1.3703 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 4.2095 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 -3.7534 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 0.0153 -1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -3.4440 1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3265 -4.2920 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8406 -0.5785 -1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4728 -0.3144 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9215 2.2011 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3823 2.2961 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 3.3290 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5740 -0.6668 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8597 0.4198 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2721 1.7521 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7994 -1.4526 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1339 1.7133 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 4.7959 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 4.3517 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4658 4.5821 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5056 -4.4311 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 0.5513 -2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 -0.8079 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0724 -3.8576 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 -5.3686 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2146 -1.1491 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7822 -1.2540 -2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5668 0.2064 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 15 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 18 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 21 2 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 19 2 0 0 0 0 16 30 1 0 0 0 0 17 22 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 23 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 1796110 > 0.8 > 1 9 5 4 10 6 8 2 7 3 > 30 1 -0.57 10 0.09 11 0.09 12 0.62 13 0.4 14 0.37 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.3 21 -0.15 23 -0.15 24 -0.15 26 0.4 29 0.15 3 -0.48 30 0.15 33 0.15 34 0.15 38 0.15 4 -0.87 41 0.15 42 0.15 5 -0.06 6 0.03 7 0.12 8 0.11 9 0.03 > 4 > 9 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 4 cation 1 4 donor 6 3 5 6 7 8 12 rings 6 5 6 9 10 11 13 rings 6 6 7 10 15 16 19 rings 6 9 11 18 21 23 24 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 001B680E00000001 > 95.7281 > 45.76 > 10411042 1 17183619335201645554 10693767 8 17554588966445282383 10967382 1 18267286661160453691 1100329 8 18337658716331206906 11458722 379 18411420592141539780 11578080 2 14935280354296423885 12035759 4 18195529186272849266 12788726 201 18340495474159155672 13140716 1 18265874922495643755 138480 1 17906158565144663849 13941206 138 18187939343748899622 14251740 79 18342189834314546404 14251757 5 18192449652204390044 14289585 56 17241617109320033868 14790565 3 18197223546513474313 14955137 171 18265351662493006897 15420108 30 17843144532029476113 15475509 35 13973097931115265733 16945 1 17328011583027428793 19591789 44 18337389456536313387 20600515 1 18196628882827442928 20642791 178 17617379481114479552 20775438 99 16833152176906455615 20905425 154 18199461061064855853 21197605 99 12639213760760493330 22907989 373 17901702498184115718 2334 1 18338216250726201291 23366157 5 17610625211006969682 23559900 14 18270962453514136328 2748010 2 15671809654702673641 3084891 72 18411131446437387632 3178227 256 18264218066373872713 474144 1 17969776372695684586 5085150 59 18269834230241165430 5282940 2 17975420114014065338 5309563 4 16607730384810589786 57527306 92 15864069888040923612 58260988 521 17898888778935146187 70251023 43 17483659475595087095 9709674 26 18125442157938217772 > 492.79 7.34 5.48 1.12 8.45 2.39 0.18 -3.14 4.59 -1.02 -1.68 0.83 0.44 -0.85 > 1092.303 > 262 > 2 5 10 $$$$