12625195 -OEChem-05102404283D 41 42 0 0 0 0 0 0 0999 V2000 -4.1200 -0.2092 0.3058 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 2.1619 0.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3606 -2.8274 0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 0.1673 0.5423 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3025 -2.5409 0.4818 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5562 1.0763 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1078 0.8753 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5639 1.8752 1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4197 1.7813 -1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 -0.1582 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 -1.4168 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 1.0130 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1487 -1.0144 -0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3341 0.7646 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8277 -0.5361 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9205 -1.6822 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 1.8469 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 -2.3593 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1972 -0.7596 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5712 1.6219 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0652 0.3201 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6907 1.8739 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0363 0.3796 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0701 1.3323 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0797 2.8505 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5937 2.0434 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2492 1.3997 -2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4870 1.6731 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1858 2.8516 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 -0.5514 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7711 -0.5805 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1526 -1.2276 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8472 2.8720 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -1.7657 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7931 -3.0089 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1665 -2.8573 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7672 -2.2372 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1311 -3.4550 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 -2.4630 0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2473 2.4623 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 0.1451 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 12625195 > 0.8 > 2 16 7 5 11 4 10 8 9 15 6 1 13 12 3 14 > 25 1 -0.56 10 0.11 11 0.11 12 0.47 13 0.28 14 0.09 15 0.09 16 0.47 17 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.57 30 0.4 33 0.15 34 0.15 38 0.4 39 0.4 4 -0.87 40 0.15 41 0.15 5 -0.9 6 0.28 7 0.37 > 5 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 3 6 8 9 hydrophobe 6 10 11 12 14 15 16 rings 6 14 15 17 19 20 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 17 > 00C0A52B00000002 > 72.7161 > 50.77 > 10616163 171 18343582932642834143 10967382 1 18409453553476552128 11471102 20 18409168771211649092 12107183 9 17621325636946974073 12236239 1 17845937329781187625 12596599 1 18058742290498776647 12788726 201 17416684645040426393 13167823 11 18343864424334865527 13583140 156 15864348103142723760 13631057 29 18270677701144718767 13862211 1 18409164394824707818 13944108 23 16097667387383950869 14251751 93 18131067160404373599 14576447 43 18341887528335370375 14787075 74 18338517542170039802 15196674 1 18410292510375213598 16945 1 18338248063902137282 17349148 13 18259982695110421072 17834072 33 18411981372993947821 18186145 218 18339366270726253516 19591789 44 18410855494651618862 200 152 18202003256618214107 20645477 70 18265610987890705751 21054139 6 18339355366115648950 21120745 212 15515015284708290786 21267235 1 18340777012811490831 21709351 56 18334573542564304420 221357 26 18270396213193344559 221490 88 18409452479244643963 22393880 68 18410853235419524823 23402539 116 18411415107552718428 23402655 69 18411135792844317725 23559900 14 18196928881834446954 25 1 18408040697950946012 2748010 2 18266755760543216858 2871803 45 18337941407469159087 335352 9 18336830802077910246 350125 39 18193284206719524209 3545911 37 18410292493681004869 4214541 1 18412826880593532933 4280585 95 17624140395315454902 474 4 18335143076634076744 4990 188 18131639975981939644 5104073 3 18410011022318416626 543358 83 18195531398049215992 633830 44 18342182107083000581 8272917 22 18268153054415820508 9709674 26 18408893927147790666 > 404.6 10.74 2.76 0.86 2.73 1.1 0.03 -1.3 -2.31 0.84 0.1 0.71 -0.2 -0.69 > 859.043 > 225.7 > 2 5 10 $$$$