234384 -OEChem-06201302503D 82 85 0 1 0 0 0 0 0999 V2000 0.3485 -2.4717 -0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 3.5047 -0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 -0.5323 0.1836 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0827 -2.0076 -1.5484 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2157 -1.7578 0.6698 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2536 0.2242 1.3538 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1824 1.3544 -0.5137 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0704 0.0705 -0.3109 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1723 1.1411 0.2200 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9349 -0.0889 -0.3765 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3310 -0.3366 0.3402 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4230 0.5473 -0.8945 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1693 0.9975 0.1756 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1214 2.4393 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4165 -1.1106 -1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5417 1.9984 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 0.9236 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0085 -1.3248 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 2.1901 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 2.3758 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1041 -1.4785 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 1.7183 -2.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 -0.3486 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6562 -0.2908 -0.5780 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3313 -0.3031 -0.2154 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0887 -0.7371 1.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5671 -1.5954 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4176 2.1964 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0187 0.8912 2.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9111 0.3618 -1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4535 -1.7266 -1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1903 -0.4507 -0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3054 -1.5853 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5407 -0.5849 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3272 -2.1688 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6078 -2.0344 2.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 0.9589 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1834 0.1374 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3393 0.5869 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 1.2043 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 3.4423 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0538 2.4939 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -0.9743 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 -2.0540 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9324 2.6569 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2114 2.0799 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3641 2.0866 1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9991 3.1202 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6438 -2.4507 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0563 -1.3268 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 0.9171 -2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 1.9717 -2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 2.5994 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3402 -0.5947 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 0.4317 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8914 -1.2494 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8112 -0.3286 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3289 -0.0938 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 0.0806 2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 -1.5625 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 -1.0898 2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -2.4362 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6588 -1.9030 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1751 2.3613 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5077 2.1069 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1386 3.0961 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7330 -0.0475 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0936 1.0099 2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5209 1.7058 2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7640 0.4938 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0637 1.3631 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8168 -2.2977 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0446 -1.7580 -2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3788 -2.3056 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0260 0.0804 -1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1410 -1.4300 -1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8208 -3.0137 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0818 -1.4159 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8383 -2.5293 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7255 -2.1099 2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1333 -2.9929 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2864 -1.2572 2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 20 2 0 0 0 0 3 25 1 0 0 0 0 3 33 1 0 0 0 0 4 33 2 0 0 0 0 5 34 1 0 0 0 0 5 36 1 0 0 0 0 6 34 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 26 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 25 1 0 0 0 0 17 28 1 0 0 0 0 17 29 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 21 27 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 34 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 35 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 M END > 234384 > 1 > 1 5 6 4 7 2 3 > 18 1 -0.57 10 0.06 15 0.06 18 0.45 19 0.06 2 -0.57 20 0.45 25 0.28 3 -0.43 32 0.06 33 0.66 34 0.66 35 0.06 36 0.28 4 -0.57 5 -0.43 6 -0.57 9 0.06 > 8.8 > 10 1 1 acceptor 1 2 acceptor 1 31 hydrophobe 1 4 acceptor 1 6 acceptor 3 17 28 29 hydrophobe 5 7 8 12 14 16 rings 6 11 13 17 21 25 27 rings 6 7 8 9 10 15 18 rings 6 9 10 11 13 19 20 rings > 36 > 9 > 0 > 0 > 0 > 0 > 1 > 9 > 0003939000000001 > 148.4426 > 50.833 > 10076449 9 18408326570847560900 10190108 129 18334014995121478011 11135926 11 18272363149496730807 11456790 92 17775567532967076890 11578080 2 17098599186303280261 11828532 37 18334584563814538406 11963148 33 18041270033191119267 12011746 2 18334287660829692037 12166972 35 17989481935578029952 12236239 1 17275099561562257453 13673619 4 18409727344198127460 13782708 43 17750227028542169059 13811026 1 18409724058405149263 14294032 229 15553632641905786363 14341114 176 18342735230547056237 14849402 71 18129382773385031897 14955137 171 18341330075924393404 15064986 266 18334866004109887121 15064986 96 16557913286555617630 15131766 46 15121224546959342368 18608769 82 18333732450987898555 19611394 137 18261119616610415667 20105231 36 18409733958342579799 21130935 74 17845647174417147871 21150785 3 15285360613289659743 21267235 1 18412826867813918284 21781051 124 18187939407598461154 21792934 111 18202271490248103424 22121540 332 11887132942468744171 22149856 69 18343306959260929553 23522609 53 18057908985472018225 23559900 14 18269543000549375025 23576562 1 13768512901693320543 24771293 8 17914033538096179344 25269216 80 15647054881249000043 2747138 104 18407760352635212481 3004659 81 18333725802652661948 3178227 256 18411422847484368083 335352 9 18341889710020209302 3383291 50 18409725166507420211 350125 39 18341608256872269189 404807 78 16805614719341626403 4093350 32 16917074373106280484 484989 97 18261112976221567549 5104073 3 18271235019905379217 54039377 194 18260271858843813887 59755656 215 18337668625337645430 6691757 9 16415481585113237647 > 705.65 22.24 2.83 1.44 13.46 1 -0.32 -15.72 -4.35 -1.58 0 1.07 -0.23 2.14 > 1481.603 > 394.4 > 2 5 10 $$$$