70036778 -OEChem-04192416083D 80 82 0 1 0 0 0 0 0999 V2000 1.2197 1.1640 -5.0770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 -0.6041 1.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9411 0.3127 2.8371 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8477 -2.9991 1.9009 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 2.3520 -0.2522 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8553 -3.8797 0.9912 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3433 4.8930 0.6997 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4952 -0.2535 2.6477 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3245 -0.5634 1.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 -1.7977 0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8505 -1.5557 0.9957 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6953 -1.0638 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8304 -2.1735 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 -1.9874 0.7135 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0912 -1.0255 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0395 0.2352 -0.1341 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5102 -2.3017 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1415 -0.6904 2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 -0.1533 -1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7326 0.1817 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1348 -1.5990 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 -2.7033 1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 1.6389 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9248 -1.1533 -2.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7328 0.5036 -2.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2893 -2.8088 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1999 -1.3621 0.5168 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2117 -0.6504 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6645 -0.4850 -3.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 -1.2117 -1.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 0.3399 -3.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 2.6315 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 1.9292 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 3.9143 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6934 -2.6626 -2.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3290 -0.4020 -3.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 3.2121 1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1207 -0.7109 1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 4.2047 1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 3.1086 -1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9886 6.1763 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2844 -2.5745 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8693 -3.0422 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2495 -2.2273 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9726 0.1849 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1567 -1.5681 2.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 -0.3309 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1553 -0.0623 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3913 0.9475 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 0.6619 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5421 -1.8992 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8080 -0.8423 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1677 -2.4740 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8837 -2.2005 2.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -3.7334 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 -1.8147 -2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 1.1679 -2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6388 -2.3582 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9280 0.3977 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2449 -0.6131 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -0.6344 -4.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2608 -1.2209 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3184 -0.7275 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5511 0.4933 3.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 1.1676 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5483 -3.3180 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0823 -3.0691 -3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7430 -2.7303 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 -0.8530 -4.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 0.6157 -3.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3446 -0.3435 -3.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 3.4340 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 5.1766 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9879 2.5226 -1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4072 3.3252 -2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7615 4.0351 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1192 0.1809 3.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8557 6.8300 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1608 6.6206 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 6.1409 2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 18 1 0 0 0 0 3 64 1 0 0 0 0 4 17 2 0 0 0 0 5 32 1 0 0 0 0 5 40 1 0 0 0 0 6 26 2 0 0 0 0 7 34 1 0 0 0 0 7 41 1 0 0 0 0 8 38 1 0 0 0 0 8 77 1 0 0 0 0 9 38 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 63 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 44 1 0 0 0 0 15 19 2 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 16 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 25 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 26 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 32 2 0 0 0 0 23 33 1 0 0 0 0 24 29 2 0 0 0 0 24 56 1 0 0 0 0 25 31 2 0 0 0 0 25 57 1 0 0 0 0 27 28 1 0 0 0 0 27 38 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 30 62 1 0 0 0 0 32 34 1 0 0 0 0 33 37 2 0 0 0 0 33 65 1 0 0 0 0 34 39 2 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 39 1 0 0 0 0 37 72 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 M END > 70036778 > 1.2 > 2 24 32 19 28 23 41 4 25 30 21 38 31 40 7 22 39 20 34 15 16 33 10 6 36 43 27 42 29 8 14 11 17 12 26 13 5 18 37 35 3 9 1 > 43 1 -0.18 10 -0.48 11 -0.73 13 0.3 14 0.34 15 0.12 16 0.57 17 0.57 18 0.28 19 -0.14 2 -0.56 22 0.06 23 -0.14 24 -0.15 25 -0.15 26 0.57 27 0.36 29 -0.15 3 -0.68 31 0.18 32 0.08 33 -0.15 34 0.08 37 -0.15 38 0.66 39 -0.15 4 -0.57 40 0.28 41 0.28 5 -0.36 56 0.15 57 0.15 6 -0.57 61 0.15 63 0.37 64 0.4 65 0.15 7 -0.36 72 0.15 73 0.15 77 0.5 8 -0.65 9 -0.57 > 13.8 > 16 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 12 20 21 hydrophobe 3 30 35 36 hydrophobe 3 8 9 38 anion 6 15 19 24 25 29 31 rings 6 23 32 33 34 37 39 rings 7 2 10 14 15 16 17 19 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 042CAD2A00000002 > 149.3936 > 81.277 > 12166972 35 17676493851819319698 12422481 6 17561078107693061984 12786520 15 18270982222915712257 12788726 201 18121249539412084295 13165054 411 17824269417400061980 14040222 75 17982181020031027565 15219462 58 18124013651974122562 15815584 197 17908420608244587381 19319366 153 17900816055678597151 20764821 26 18190466145664527163 22223350 30 17824833484049839027 27425 322 17480571647417666788 3493558 16 17895188978353602252 3552219 110 18040439893674478472 392239 28 18338497717118304594 469060 322 17702643541400095382 57527293 21 17561074770688414622 > 788.71 9.5 5.74 3.96 1.26 9.97 5.62 -7.31 -4.43 2.72 -3.56 -1 -0.38 -0.08 > 1643.342 > 448.2 > 2 5 10 $$$$