44413316 -OEChem-04262409223D 76 81 0 0 0 0 0 0 0999 V2000 2.4647 2.3858 0.1679 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3949 0.6385 -0.3887 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2212 -1.8300 0.8632 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5743 -1.5412 0.1214 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 -3.8549 -0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6867 -3.4732 -0.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 -2.9833 -0.5886 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 4.3895 0.1231 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7934 2.4195 -0.1578 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6261 -0.3096 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2970 -1.5584 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3365 0.3509 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7152 1.8390 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6138 0.0021 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4161 -2.5249 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4731 -0.6487 1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4770 2.8627 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4049 0.9657 -1.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7378 2.2551 -1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9621 -2.3035 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8991 -1.4841 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 -3.7555 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4154 -2.0800 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 -4.3857 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 -3.5500 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -2.6255 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7306 -2.4964 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4842 -1.2228 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8366 -1.5872 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 5.2452 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 0.1028 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1230 1.0684 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8364 -0.6402 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4666 0.7013 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 6.7081 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 5.0319 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8163 4.8930 1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 2.9956 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2161 -0.6233 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7844 -1.2761 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1907 -2.1295 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5318 1.1706 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7603 0.7561 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8174 2.3693 0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3007 1.5842 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2510 -0.3606 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3911 -0.8440 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9689 -2.9369 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1909 -3.3562 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 -0.1534 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0004 -0.9649 2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8288 3.2329 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7445 3.7274 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3306 0.4852 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8220 1.2028 -2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4599 2.0423 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2112 2.9703 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9535 -0.4038 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6726 -4.3923 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5612 -5.4625 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 -4.4606 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6814 -3.4664 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 0.3387 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8738 -0.9180 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 4.8147 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2392 1.4653 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 7.3895 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 6.9845 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6580 6.8829 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 4.0357 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 5.1746 -1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6444 5.7498 -0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 5.5999 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5444 4.9367 2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 3.8947 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5715 3.0703 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 2 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 23 2 0 0 0 0 4 26 1 0 0 0 0 5 25 2 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 61 1 0 0 0 0 7 29 1 0 0 0 0 7 62 1 0 0 0 0 8 30 1 0 0 0 0 8 38 1 0 0 0 0 8 65 1 0 0 0 0 9 32 1 0 0 0 0 9 38 1 0 0 0 0 9 76 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 58 1 0 0 0 0 22 24 2 0 0 0 0 22 59 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 33 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 31 32 2 0 0 0 0 31 63 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 33 64 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 M END > 44413316 > 1 > 3 33 43 55 25 31 40 28 6 18 16 20 8 26 14 35 1 41 34 5 27 32 38 42 51 49 13 2 24 17 23 30 48 4 29 52 37 44 12 47 50 39 22 9 19 46 15 21 57 45 7 53 54 11 56 36 10 > 40 1 -0.57 10 0.27 13 0.27 14 0.27 15 0.37 16 0.37 2 -0.81 20 0.1 21 -0.14 22 -0.15 23 0.44 24 -0.14 25 0.44 26 0.34 27 0.07 28 0.03 29 0.1 3 -0.84 30 0.3 31 -0.15 32 0.12 33 -0.15 34 -0.15 38 0.69 4 -0.62 5 -0.62 58 0.15 59 0.15 6 -0.5 60 0.15 61 0.4 62 0.4 63 0.15 64 0.15 65 0.37 66 0.15 7 -0.5 76 0.37 8 -0.73 9 -0.55 > 8.8 > 16 1 1 acceptor 1 2 cation 1 3 cation 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 4 30 35 36 37 hydrophobe 5 4 5 23 25 26 rings 5 6 7 27 28 29 rings 6 2 13 14 17 18 19 rings 6 20 21 22 23 24 25 rings 6 28 29 31 32 33 34 rings 6 3 10 11 12 15 16 rings > 38 > 0 > 0 > 1 > 0 > 0 > 1 > 55 > 02A5B18400000003 > 125.4496 > 83.142 > 10439779 11 18340206397095430784 10811444 77 18408888455517516269 10816530 90 18335412435681930731 11297010 23 18270965635536829590 11386260 185 18343588413010554686 11456790 92 18186237308254615674 11828042 226 18410858772814465881 12925494 130 18337673125877523315 13008946 282 18044078086628964043 14117953 113 18341055117178163478 14395042 24 18261668256598300904 14415360 78 18333722521197739807 14556957 393 17274831220948862825 14747282 540 18260833722244857012 15198563 99 18053118224572810774 15276724 80 18118118079284228183 15320295 198 18335146405534080271 15320467 1 18339651152008006848 15351339 4 18337389318997471376 15400415 2 17692256647889193664 15439362 3 18267302221284291376 15483637 11 17905052448105736400 15721738 15 18200870811604206809 15773879 134 18267860769570876973 16067689 134 18054525607936548473 16087824 20 18410297978591410876 18335252 114 18338797814799267462 19053607 189 18052810640168875440 21033648 29 17313110730860275963 21133410 127 17757832603690814012 23576562 1 18342457071216936087 241686 156 18264215883776742085 3103668 31 17905623103604942662 3525247 154 17825372004345702373 437795 171 17977665638833838049 4760202 170 18338787915437558245 5047190 47 18411411813793201037 57366028 249 18409162239526514205 58902169 19 18059847342761310039 99344 41 18339637940287554073 9961470 85 18267019638490861361 > 736.3 22.42 8.69 1.07 37.28 12.67 -0.08 9.81 9.03 -10.39 -1.34 1.31 0.46 2.86 > 1601.747 > 401.5 > 2 5 10 $$$$