56668405 -OEChem-05102419343D 75 81 0 1 0 0 0 0 0999 V2000 5.4574 0.0468 1.8495 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0055 -2.5691 -1.2326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 -2.9782 -0.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1702 -0.3339 1.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4871 -4.0125 -0.7943 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 2.6750 -0.2725 N 0 0 1 0 0 0 0 0 0 0 0 0 0.0663 0.4642 0.4843 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6979 -0.1899 -0.7640 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1535 -1.7763 -0.1810 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0075 -1.4995 -1.1775 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1408 -0.5685 -0.2647 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4245 0.7502 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 1.6853 0.8141 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0157 -0.5412 1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6195 -1.8833 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 0.8009 -1.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 -0.7115 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 1.2123 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4346 -0.7666 0.5307 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5151 2.1131 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 -0.0604 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 -2.0315 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 3.6788 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6508 0.0827 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6439 5.0120 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7372 -2.2752 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 -0.7289 0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3210 -2.7159 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 5.8516 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 6.2570 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1206 -4.1233 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3156 -2.0401 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9179 -0.1539 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3484 1.5991 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9975 -0.2691 -1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 -1.4417 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 -0.4906 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5037 1.4474 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8669 1.2745 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 2.1969 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 -0.0994 2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9519 -0.7318 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3566 -2.1941 1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 -2.6274 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 1.0320 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3646 0.3403 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 1.0297 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 2.0191 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.9370 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 2.8350 -2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 3.7754 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6848 3.4001 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 5.0429 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6819 -2.4075 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9457 -2.7385 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0948 -2.8618 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8430 -0.7155 2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1842 6.4340 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3729 5.4832 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 6.1625 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0626 7.1134 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5857 -4.9852 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2869 -4.2835 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 -4.1893 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 -2.5620 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3064 -1.1713 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7303 0.5116 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7450 0.0479 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2487 2.1778 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 1.9048 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0361 1.9202 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2095 0.0166 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9014 0.2640 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1986 -1.3371 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3607 -4.3141 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 19 1 0 0 0 0 4 57 1 0 0 0 0 5 28 1 0 0 0 0 5 75 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 18 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 32 1 0 0 0 0 28 32 2 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 M END > 56668405 > 1 > 1 > 32 1 -0.11 10 0.28 13 0.27 17 -0.14 18 0.14 19 0.28 2 -0.36 20 0.27 21 -0.14 22 0.08 23 0.37 25 -0.19 27 0.11 28 0.08 29 -0.2 3 -0.56 30 -0.2 31 0.28 32 -0.15 4 -0.68 5 -0.53 53 0.1 57 0.4 58 0.1 59 0.1 6 -0.81 60 0.1 61 0.1 65 0.15 75 0.45 8 0.14 9 0.28 > 7.4 > 13 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 donor 1 6 cation 4 24 33 34 35 hydrophobe 5 2 8 10 17 22 rings 6 17 21 22 27 28 32 rings 6 6 7 8 13 16 20 rings 6 7 8 13 17 18 21 rings 8 7 8 9 10 11 12 14 15 rings > 35 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 0360B0F500000001 > 199.467 > 67.91 > 10439779 11 18413393163442167329 10863032 1 18128531750788631154 10906281 52 18335993038298981002 10930396 42 18121465070057376314 11421498 54 13623809376391393037 11578080 2 16771806995655773987 12035758 1 18409442583529036179 12156800 1 12868148393273181906 12166972 35 18343301492157399363 12422481 6 18265031661780918616 12788726 201 18188494567219328736 13004483 165 18263354811874968354 13134695 92 18409169908961212461 13140716 1 18055349394920257066 13540713 4 17697305228349503250 14028597 1 17532362076890659768 140371 6 18411425024421344865 14725015 67 18122621648272619858 14955137 171 18334861631748225330 15439362 3 18266450091905912957 15463212 79 16897923367258027992 15664445 248 18269009725015450468 15840311 113 17559688231070509467 16945 1 18411985801079096654 17349148 13 18060139834397647427 17980427 23 18199176463725912566 1813 80 17749391429975578142 20600515 1 18343028769659327972 20642791 178 18120936376499258800 20739085 24 18197522665273079873 21033648 29 18130208394604638945 22121540 332 17767374930311406857 229495 10 17700953493380787086 23419403 2 17199638819980116098 23559900 14 18338799038632188570 3380486 145 18410851058013751130 3493558 16 18201435912792697096 57527452 28 16009021766512008978 6004065 56 18338502123780779487 653340 110 17906448831645661992 9777508 108 17618220607462475976 9896288 288 17903618706597074698 9981440 41 17399794294684247265 > 697.77 8.6 6.56 1.48 5.77 11.74 -0.06 -4.22 -2.82 -3.59 1.45 -0.36 -0.15 0.47 > 1540.463 > 390 > 2 5 10 $$$$