70425187 -OEChem-03302400053D 51 52 0 0 0 0 0 0 0999 V2000 -7.0782 2.8400 -0.2982 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2108 1.5158 -0.5465 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -0.5756 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 -0.3930 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9760 -0.0105 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3541 -0.9873 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3772 -0.1136 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0557 -0.8107 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4700 0.5233 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 -1.3133 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8419 0.3979 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5725 -1.0747 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9778 0.9947 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2496 0.1104 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 -2.0401 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5212 0.3230 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3390 0.8951 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1210 -0.6403 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 -1.8254 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4528 -0.3784 1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4702 1.7996 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0908 0.7630 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0151 -1.6429 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 -0.0874 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4331 -0.8765 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 0.6747 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9784 -0.5193 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7648 1.0467 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 -2.0567 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 -0.5140 -1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6139 -1.1715 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3695 0.3682 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 0.2552 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 -1.3207 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2382 1.5818 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4923 0.0364 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 -0.8320 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 -2.3862 -1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0576 -0.6609 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8144 0.8956 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0224 0.4858 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7618 2.0501 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7893 0.8641 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6413 -2.9654 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3426 1.4273 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1110 1.3355 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6059 -0.1498 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8794 -2.5888 1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7550 2.2000 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9153 -1.1262 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0793 0.9655 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 2 49 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 15 19 2 0 0 0 0 15 44 1 0 0 0 0 16 18 2 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 22 51 1 0 0 0 0 M END > 70425187 > 1.2 > 1 57 98 22 14 72 60 24 83 93 63 18 97 13 4 96 90 11 41 70 48 79 92 59 81 38 58 12 6 66 103 47 42 32 3 67 5 74 69 34 9 46 53 76 27 104 100 52 65 37 28 20 89 40 8 102 50 80 88 30 7 82 91 84 16 51 77 54 78 75 87 86 17 56 23 43 44 26 99 36 62 68 71 35 21 39 19 45 101 33 10 29 64 49 95 25 15 31 55 2 94 61 85 73 > 18 1 -0.57 10 0.14 12 -0.14 14 -0.15 15 -0.15 16 0.12 18 0.03 19 -0.15 2 -0.55 20 -0.18 21 0.62 22 -0.14 43 0.15 44 0.15 48 0.15 49 0.37 50 0.15 51 0.15 > 10 > 5 1 1 acceptor 1 17 hydrophobe 1 2 donor 6 12 14 15 16 18 19 rings 6 2 16 18 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 04329A6300000001 > 30.1826 > 25.398 > 10 15 18334858307343493090 11135609 99 7925619008695155808 11315181 36 17561367287904392539 12838862 33 16415472754507255174 13288520 33 9439398022347219831 13668630 136 8286201652090355914 14251764 18 17530966895271708538 14251764 46 14707205530927024634 14428016 248 17895199935468989836 14729087 3 18272932713023897778 14849402 71 17168718560622550940 15152005 1 10373570619057051381 15183329 4 14261636114529754462 15461852 350 17489299823825845007 15510794 2 18273219703641307678 155225 1 18060702771429133433 15690457 1 11097853000342021488 15716309 27 14996284729691609990 17093844 174 18342739641262366731 1754911 235 15052015676523201576 1818759 1 13190336847637829984 18643901 69 9943802292913955353 21095123 293 18409169939918033884 21150785 3 12319738068433249142 21307412 95 10231167310850952817 21360443 89 17895761828744899323 21362267 2 17059761344400467456 21362267 313 18410286984213397618 21756936 100 18408882945570601111 22288116 15 15195274349035430789 232437 2 8358265848479643400 23559900 14 10375286905077834287 246663 6 13334453156520879586 3711267 37 18343031008213892304 437795 83 16845015611038332345 54039377 194 7853566915945954928 54728670 133 13696136351612239191 5758199 1 17603585236356298602 58083652 198 16298662897291176358 59521270 166 10231767673609719091 59521506 201 17099725061132735085 59567204 34 18342457023792947305 59682541 35 13623530173995797724 636775 72 18340487777372799329 636775 8 11815886882438435701 9953998 17 17749389277759034722 999808 66 12396301452405138417 > 441.9 34.83 1.85 0.95 95 0.62 0.03 20.04 7.45 -4.49 -0.09 -0.62 -0.12 1.29 > 889.734 > 259.1 > 2 5 10 $$$$