62250 -OEChem-10101914403D 49 52 0 1 0 0 0 0 0999 V2000 4.6119 -1.3313 2.3453 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.6032 -1.3170 -2.3460 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8644 1.0587 -2.5770 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8489 1.0665 2.5768 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9021 3.7676 -0.1913 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8784 3.7849 0.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 0.5052 -0.1451 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6825 0.5191 0.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -2.6297 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 2.4543 0.3702 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9434 2.4719 -0.3699 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2424 -1.8021 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 -1.7574 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5504 2.7557 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5297 2.7748 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 -3.5985 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 -3.6021 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 1.7781 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6233 1.7919 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 -0.9125 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 -0.9085 1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1897 -1.9174 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1829 -1.9107 -0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5617 -0.2535 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 -0.2430 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 -1.1430 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 -1.1329 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 -0.1383 -1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -0.1308 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6333 2.2678 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6141 2.2876 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0406 2.4086 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6280 2.8067 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0209 2.4261 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6072 2.8290 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 -4.3378 1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1168 -3.0694 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0756 -4.1576 1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 -4.2184 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8331 -4.2991 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 -3.0764 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3948 1.6625 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8521 2.3890 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3773 1.6759 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8326 2.4003 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.8153 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7021 -0.8200 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 -2.5996 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0577 -2.5844 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 18 1 0 0 0 0 7 24 1 0 0 0 0 8 19 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 31 1 0 0 0 0 12 20 2 0 0 0 0 12 22 1 0 0 0 0 13 21 2 0 0 0 0 13 23 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 28 1 0 0 0 0 20 46 1 0 0 0 0 21 29 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 M END > 62250 > 1 > 1 20 10 18 34 19 29 39 23 33 27 8 15 11 37 16 9 31 21 12 7 24 36 25 17 4 38 35 28 22 13 5 30 14 6 26 3 2 32 > 37 1 -0.11 10 -0.05 11 -0.05 12 -0.14 13 -0.14 14 -0.05 15 -0.05 18 0.38 19 0.38 2 -0.11 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.11 27 0.11 28 0.11 29 0.11 3 -0.11 30 0.1 31 0.1 32 0.1 33 0.1 34 0.1 35 0.1 4 -0.11 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.3 6 -0.3 7 -0.36 8 -0.36 9 0.29 > 9.2 > 11 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 9 16 17 hydrophobe 6 12 20 22 24 26 28 rings 6 13 21 23 25 27 29 rings > 29 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0000F32A00000001 > 109.7373 > 55.825 > 10042902 136 9223240641194726148 10319926 262 14056996062750948287 10498660 4 17489297552252751731 10673678 19 18197501723751438189 11135609 201 18410296943293107923 12422481 6 17532087203141668997 12633257 1 15719401654301019343 12895837 130 18342178907781212861 131258 38 10740150045981861081 13383661 66 11956584865463224773 13944108 23 17982171123688010097 13965767 371 18040991830767744054 14251764 30 9223230736731512140 14251764 75 18410013225737469641 14294032 229 18202004382559808263 14739800 52 18055333985526996600 14950920 106 15358268228521212492 15064981 113 17131843032212667700 15513586 35 16447307093862897628 1813 80 9078827532523239539 19438510 23 18259987088983511968 20715895 44 18267861679819158513 20764821 26 18338784641929011033 20775438 99 11383528124044740092 21033648 144 17967803968667186391 21033648 29 18041573493634860134 22122407 14 18188777140985208625 235170 7 15554444115119068599 23559900 14 17131267944017399558 249057 25 18266714987585791203 270888 7 18410575084663423200 2748736 6 18410846664035834657 2838139 119 18271240655461614056 3472631 163 18272087167392170957 376196 1 18411419492466875282 4112364 45 18261950748152477793 474113 269 11169918321047721385 484985 159 9510646370909814107 5104073 3 17821722849416261642 563151 74 17385721391914612818 56633871 153 11602829020702510073 57724786 102 18260542312659804970 5951187 136 18128827356097041292 6034566 193 18342182163513609441 6036956 94 17760651760242130517 6058803 2 18266433512615004914 636775 72 18052252088737095144 9849439 229 18408890624560201973 > 597.1 15.6 4.51 2.2 0.36 1.53 0 21.24 -0.01 -0.08 0.01 0 -0.28 -3.28 > 1215.577 > 361.9 > 2 5 10 $$$$