3545886 -OEChem-05241305523D 58 61 0 0 0 0 0 0 0999 V2000 -11.5208 -1.2978 -0.4117 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 2.6938 -1.1289 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 -1.4178 2.3683 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 -0.0419 -1.0508 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8342 -0.9105 0.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2330 2.2779 1.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 -0.7843 -2.3006 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0245 0.3644 0.5229 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0014 -0.2215 0.3483 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6188 0.7699 -0.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3929 -2.2849 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4539 -1.1232 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0520 -2.4603 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3303 0.2443 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6007 -1.2310 1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8855 0.6957 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6032 -0.1544 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 0.9186 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 1.4740 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 -0.0869 -1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4077 1.1043 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4271 1.6110 0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0063 1.2834 0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5179 0.2197 1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8104 2.0463 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6974 0.6679 0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1660 1.7363 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8734 -0.0903 1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3942 -0.5611 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8838 -0.7411 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4470 -1.7339 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6877 0.0872 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8318 -1.9006 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0723 -0.0796 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6444 -1.0735 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1849 -2.1648 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6207 -3.2129 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6946 -1.2445 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4289 -1.1695 -1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2850 -2.7491 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1539 -3.2994 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8818 0.2588 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8168 0.9899 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4154 -0.7791 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8508 -1.5515 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4526 0.9078 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8812 1.6407 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 1.9058 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 0.7588 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6518 2.3359 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8723 -0.3689 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 2.8790 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0729 -0.1981 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8973 -1.5260 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8233 -2.3819 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2526 0.8660 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2617 -2.6792 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6914 0.5739 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 17 2 0 0 0 0 6 19 2 0 0 0 0 7 20 2 0 0 0 0 8 26 1 0 0 0 0 8 29 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 32 56 1 0 0 0 0 33 35 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 M END > 3545886 > 1 > 1 76 108 75 37 106 32 97 104 82 92 69 93 35 43 65 66 45 84 102 80 34 107 111 41 85 59 50 109 72 19 83 46 49 40 88 99 79 29 110 89 74 12 105 77 36 94 17 63 31 14 100 52 30 91 44 57 86 26 42 51 87 2 103 81 55 61 56 3 112 10 78 54 25 15 16 98 38 64 47 21 33 53 96 22 39 101 4 6 68 70 24 48 58 5 13 18 20 90 71 8 95 7 27 73 23 60 11 28 9 67 62 > 38 1 -0.11 10 -0.42 15 0.3 16 0.3 17 0.57 18 0.36 19 0.62 2 -0.18 20 0.77 21 0.12 22 -0.18 23 0.03 24 -0.15 25 -0.15 26 0.08 27 0.18 28 0.18 29 0.42 3 -0.18 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.11 4 -0.24 5 -0.57 50 0.15 51 0.15 52 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.57 8 -0.36 9 -0.66 > 8.8 > 8 1 1 hydrophobe 1 5 acceptor 1 6 acceptor 1 8 acceptor 5 4 10 19 20 21 rings 6 23 24 25 26 27 28 rings 6 30 31 32 33 34 35 rings 7 9 11 12 13 14 15 16 rings > 35 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 00361B1E00000001 > 85.8053 > 40.598 > 10 15 10952055559238310905 10165383 225 8574716797343026689 10533779 47 13901918782722729444 106641 1 12247680492060409089 11386260 185 16878229753111636868 11408170 108 17917718971922752671 11411753 29 17988635298761476665 11621639 179 13190602950215068439 12013929 94 18341614798829777094 12539745 222 17847064364150396689 12741549 16 17489587866589020561 13383668 1 18411416177274330214 13740195 50 11743836967733019167 13811026 1 18343024371618501246 14117953 113 16370727027979320519 14344974 52 14345800478635628381 15064986 266 18040723550078474177 15065858 18 18341042004658378005 15183329 4 16370725903457362440 15198563 99 16950556645598754837 15247644 1 17846499253665259023 15347590 135 15052017844522090183 15461852 350 18260830375599604180 155225 1 11314305049555692263 15890870 6 18260546732229541515 16728433 110 18201716297253895808 16992610 120 16298385765259806251 1818759 1 18343021094611065154 18603816 31 17346306155824294879 20105231 36 18260832653472888531 2026 5 18341894035448674750 21792961 116 17458347451672676473 21792965 169 17531260460729044421 21895431 317 18263639581566979122 232437 2 18343020004316963711 23559900 14 18040721419669362856 23569917 315 18130514016521321870 23576562 1 16009601329752442783 249057 3 16081091501794779513 335352 9 14562530691295325079 3633792 109 16732983124114593216 3711267 37 10953738863494761511 3991529 128 8574426560527550175 4149490 64 17702660111800712739 439807 62 18409728478269414307 474113 269 18412262822359448242 4760202 170 15357990001288585846 4874694 18 17821730572774573624 54039377 194 18343018895798774061 6081469 158 18260828206704358269 6201320 82 15793115006831873527 9953998 17 12463566283874217173 9962374 69 17632568396459269205 > 700.38 39.06 2.29 1.55 9.89 0.19 -0.15 -27.57 11.68 -0.4 -0.22 0.11 -0.2 0.63 > 1454.037 > 407.7 > 2 5 10 $$$$