70697653 -OEChem-05042416003D 52 55 0 1 0 0 0 0 0999 V2000 -4.5458 1.5817 0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1355 -0.3398 0.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1713 0.9086 -0.1283 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5071 -0.4445 0.1909 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1109 -0.5680 -0.4232 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7950 0.5524 0.1682 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5465 0.6996 0.5511 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9029 -0.8096 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5811 -1.4601 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 2.0130 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 1.9543 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 0.4950 -0.4395 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5165 -1.9413 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 1.2118 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9011 -2.0351 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 -0.9113 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0436 -1.0400 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3151 -1.4471 1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1449 1.5345 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6145 1.3124 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0622 -1.1813 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0207 -0.0853 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3803 -0.5257 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1744 -0.4429 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 0.3587 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4506 0.8884 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.6146 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3968 -2.4362 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 3.0029 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 1.9090 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 2.2862 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 2.6860 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1645 0.7459 -1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 -2.7352 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 -2.1227 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 0.4613 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3846 1.2625 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 2.1800 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8037 -1.9956 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3335 -3.0141 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8363 -0.5817 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2017 -2.1110 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9867 -0.6221 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5419 -2.5123 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5168 -1.3639 2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2067 -0.9586 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0045 1.4945 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 2.5459 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2375 2.4892 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2197 2.0261 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8229 1.4550 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 -2.1952 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 49 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 21 2 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 M END > 70697653 > 0.6 > 1 2 > 11 1 -0.68 12 0.14 15 0.14 16 -0.28 2 -0.57 20 0.06 21 -0.14 22 0.49 49 0.4 52 0.15 7 0.28 > 1.8 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 3 8 17 18 hydrophobe 5 3 4 7 8 9 rings 6 12 16 19 20 21 22 rings 6 3 4 5 6 10 11 rings 6 5 6 12 13 15 16 rings > 22 > 5 > 1 > 0 > 0 > 0 > 1 > 8 > 0436C2B500000001 > 72.1373 > 40.692 > 10 15 18338222874272706064 10967382 1 18341053020310307150 11132069 177 18411705369763231319 11578080 2 16880745250715766174 11796584 16 17022897960517122779 12107183 9 17762619486765179506 12236239 1 17967814947088572784 12403259 226 18338231553895227940 12403259 415 18342735247948653432 12403814 3 18186799188655217189 12507557 5 18411134727840075928 12596602 18 16950563337315400392 128620 24 18409450292889525254 13140716 1 18124881415028482354 13214271 11 18343019974046405885 13224815 77 18343018874128583134 13402501 40 18410575101906427186 13544653 18 18409455812349677461 13583140 156 17458888376115944558 13862211 1 18340766030648673726 14223421 5 18268716012869427790 14341114 176 18410860941176630418 14787075 74 18411136982502701410 14790565 3 18051983803093052452 15163728 17 14547354003875564457 15196674 1 18412265025492534828 15536298 74 18272938185118298638 15788980 27 18408040719040686666 15927050 60 17191787593719196549 16945 1 18123190108404369740 17349148 13 18334858324950467692 17492 89 18338516314132127506 1813 80 17530693116554418693 19489759 90 16950277399450898525 19591789 44 18269272541936561574 19862831 5 8358260336860092598 200 152 18201715159213389727 20028762 73 17988357190907055686 20261772 1 18201438116442799758 21267235 1 18411990177650686734 21421861 104 18043529400361880106 21682296 61 18058177120459317894 221490 88 18268158573792070526 22182313 1 18341616949827671222 22854114 59 18342178864588446082 23402539 116 18412257337485224934 23557571 272 17894624829755898541 23558518 356 18121793737501738248 23559900 14 18197215841500179838 26918003 58 18333449841564399553 335352 9 18339925896316809949 34934 24 18339921498792427375 350125 39 18411700998304636640 351380 180 18410291406843035642 4214541 1 18409729551658037697 4325135 7 18201998850008467263 474229 33 18412544331801275198 5104073 3 18410859823841380650 5283173 99 18187915128723363325 59755656 215 18412268307433618526 9709674 26 18340214002718140335 > 441.01 11.09 2.18 1 5.37 0.13 -0.02 -1.3 2 -0.31 -0.06 -0.78 -0.08 0.52 > 942.319 > 243.1 > 2 5 10 $$$$