70590305 -OEChem-05052406023D 50 51 0 1 0 0 0 0 0999 V2000 -6.0091 -0.8587 -0.8913 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2650 -2.3303 2.3271 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8431 -1.0127 -0.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8568 -3.2770 0.3552 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9749 1.2157 -0.5951 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0901 2.9629 1.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1720 -0.4607 -1.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1633 -2.3611 -0.6938 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2231 -0.1989 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5817 -0.8565 0.4746 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7177 1.0154 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0644 0.9681 1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1292 -0.7588 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 1.5751 1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8765 -0.1517 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 1.6479 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5816 -2.2779 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 1.0496 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 1.0375 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7005 0.2491 -1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0756 0.0906 -2.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0488 1.7864 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 1.7264 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 -0.3203 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6847 -0.3363 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6142 1.0336 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5680 -1.0132 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8671 1.2784 -3.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9458 -0.2588 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1276 -1.1640 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3213 -0.3273 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9078 1.4152 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2397 -1.6636 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 2.4835 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0611 -0.6127 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 2.6850 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 0.0076 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1560 -0.0164 -3.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6766 -0.8188 -2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 2.7929 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5491 -0.8792 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4419 1.6221 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 -2.0786 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1247 1.1340 -4.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2891 2.2044 -3.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7960 1.4090 -2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2783 -3.2493 2.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6978 0.1711 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 0.5012 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9583 -1.0283 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 17 1 0 0 0 0 2 47 1 0 0 0 0 3 25 1 0 0 0 0 3 29 1 0 0 0 0 4 17 2 0 0 0 0 5 20 2 0 0 0 0 6 22 2 0 0 0 0 7 30 1 0 0 0 0 7 50 1 0 0 0 0 8 30 2 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 2 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 3 0 0 0 16 36 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 21 28 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 23 26 1 0 0 0 0 23 40 1 0 0 0 0 24 27 2 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 70590305 > 1 > 6 7 5 14 16 26 25 21 24 15 9 8 13 10 2 17 4 12 18 1 11 23 19 3 22 20 > 41 1 -0.43 10 0.48 11 0.03 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.18 17 0.66 18 0.09 19 -0.14 2 -0.65 20 0.66 21 0.06 22 0.47 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 29 0.34 3 -0.36 30 0.66 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 47 0.5 5 -0.57 50 0.5 6 -0.57 7 -0.65 8 -0.57 9 -0.14 > 11 > 12 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 2 4 17 anion 3 7 8 30 anion 6 18 23 24 25 26 27 rings 6 9 11 12 13 14 15 rings > 30 > 0 > 1 > 0 > 1 > 0 > 1 > 1 > 04351F6100000006 > 76.5553 > 61.023 > 10 15 9871752390281837177 10100884 174 14260481696277912325 10930396 42 12823025244732011147 11135926 11 18410857642752738043 11181472 205 15936682654648319412 11408170 108 16917075434200839847 11411753 3 18117832421036134697 12539765 74 12973893594385657616 13383668 90 17749389295773035959 13782708 43 16774080704345171945 14178184 131 17845937437145477094 14918687 75 16486964117015098148 14931854 50 18187085031861899714 15183329 4 18260818281705018753 15188451 53 16415190196033130613 15347590 135 10663821923148484709 15419008 91 18116975857827310349 15519825 34 14333115412659072749 16991971 28 18272658935625691552 16992610 120 17603579700480720149 1754908 1 14333410039226641502 1768 4 11169917164672623695 21267235 1 18343310271223578760 212700 22 18343021044237938222 21987483 16 15624225810988403359 23522609 53 17911558498461856489 23559900 14 18268141132204357529 23576562 1 16082508849671898950 25025965 108 17488733493638911495 25269216 80 16732986470563998075 3004659 81 18334857225729231048 354706 132 17313106371320726043 3711267 37 11602822363455838878 44802255 64 17458617892815489319 484989 97 18189066454899882602 504579 68 18260268534043079164 5104073 3 11383575407413509117 54039377 194 18342749516125130462 5470011 282 18259992583211794174 5758199 1 11241972577510768824 5937810 71 14562532872801186247 6697151 62 18129078148349862513 9953998 17 11455896893190474207 9962374 69 17131823292632599980 999808 66 18337123344241376866 > 570.43 30.58 2.46 1.93 42.4 0.75 1.43 14.83 20.18 -1.01 -0.92 -5.46 -0.18 3.56 > 1205.268 > 316.9 > 2 5 10 $$$$