58169006 -OEChem-04182423013D 70 73 0 0 0 0 0 0 0999 V2000 3.4255 1.0368 0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6803 -2.3205 1.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6375 3.3443 -0.1491 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0774 -2.2284 -0.1962 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0087 -0.5377 -0.4978 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 -4.2067 -0.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6642 -0.5553 -0.1068 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6867 -1.0578 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 -0.3320 -1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 -1.9638 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 -1.3146 -1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2646 -2.9453 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7358 -0.0530 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1642 -2.8558 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 -2.0394 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2438 0.1209 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5119 -2.6484 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4378 -4.7630 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2655 1.4071 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4391 -0.5159 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 -4.0357 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6780 1.4201 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9798 2.1146 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4826 2.0567 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6562 0.1338 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 -1.8384 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2375 2.4275 1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1077 3.4025 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6750 0.4371 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9051 0.1860 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4404 1.6652 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9006 1.1628 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4359 2.6421 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6660 2.3910 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2106 4.7058 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2522 5.5573 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0349 -1.6688 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 0.2864 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 0.3510 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 -1.3548 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2914 -2.5209 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 -1.8997 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6177 -0.7375 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0346 -3.5007 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 -3.6706 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0862 -1.4749 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -0.9635 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -5.8477 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3826 1.9629 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4361 -1.5180 -1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 -4.5521 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7941 1.4519 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4775 3.0584 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5781 -0.3766 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1713 1.5173 2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2393 2.8494 1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5156 3.1488 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1082 3.8344 -0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9481 3.1938 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3807 4.1627 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8303 -0.2814 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1616 -0.7380 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4882 1.8715 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8574 0.9630 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2224 3.5735 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2634 4.8431 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0951 5.0344 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2238 5.4576 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3889 5.2315 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9617 6.6117 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 26 2 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 46 1 0 0 0 0 6 14 2 0 0 0 0 6 18 1 0 0 0 0 7 26 1 0 0 0 0 7 29 1 0 0 0 0 7 61 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 47 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 21 2 0 0 0 0 18 48 1 0 0 0 0 19 24 1 0 0 0 0 19 49 1 0 0 0 0 20 25 2 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 31 63 1 0 0 0 0 32 34 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > 58169006 > 1.2 > 6 73 65 4 79 55 68 77 33 36 27 52 42 34 5 38 49 53 30 26 64 3 46 62 10 86 20 17 35 50 51 47 11 21 8 45 87 60 56 13 19 48 29 78 84 74 72 61 85 23 57 54 41 44 39 63 12 40 1 14 25 43 81 75 2 58 9 83 7 28 22 15 31 71 32 16 66 18 69 80 37 82 24 59 67 70 76 > 44 1 -0.57 11 0.37 12 0.37 13 0.57 14 0.41 15 -0.15 16 0.12 17 0.09 18 0.16 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 0.14 24 -0.15 25 -0.15 26 0.54 29 0.12 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.28 4 -0.84 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 53 0.15 54 0.15 6 -0.62 61 0.37 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.55 8 0.06 > 11.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 7 donor 3 23 27 28 hydrophobe 3 4 6 14 cation 6 16 19 20 22 24 25 rings 6 29 30 31 32 33 34 rings 6 4 8 9 10 11 12 rings 6 6 14 15 17 18 21 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 037796AE00000006 > 125.2845 > 55.821 > 10280341 67 18335137549676013301 10533779 1 18334569098012235501 10625338 131 18410005520929631280 11061554 47 18130226073291805456 11181472 205 18186801423024680468 11409948 8 18261970592219885459 11411753 3 18267891452206699735 11421887 45 18338784633946264205 11578821 258 18338518668285973828 12522641 68 18202560662545272119 131240 88 18338245864868813505 13248334 5 17905890271935697003 13726171 33 18335703781263504337 13974486 7 9006759970183046385 14394314 77 18259983781869100092 14919807 6 18339939138719440086 15152005 290 18410292485244018759 15419008 91 17916582185212025570 15439362 3 18340491058443373439 15455200 26 17681257881960358381 15530121 191 17984140633557430040 15538507 64 18412537700957619064 15604295 49 18267864059558510248 15685185 35 18341896248079453953 15890870 6 18411135810767770953 16067689 68 11458701656799883109 18354007 30 18410291411091088993 19053607 189 18268135488727704139 19304671 126 17915185607649537821 20609170 109 17024617658087898273 20609170 94 18408599242698250565 20721686 146 18342177756676736612 20982279 24 13985202365048128448 21057603 285 15647044959141811900 21057603 308 17843674462660759953 21362267 313 18409442610960419472 21362857 166 10015576229910572274 21772523 7 16414618493775268000 21772524 286 18408040719622111596 22899556 56 17750532817951891675 23516275 100 18192429672276141917 23522609 53 17387147549186368206 23523787 8 16056585523012662543 23523788 1 12829491385918330579 23569914 2 16913933128525797664 25025965 108 11026078044795682977 25242607 90 8718530693837426725 2835820 83 9222934981917353381 353859 123 17897162429421262965 3918712 181 18267584616111847553 393628 179 18408881816141830685 44280117 145 18196090160431324679 44802255 64 17489590107913089623 54039377 194 9439401341475724969 58083652 198 15647612392729983470 6201320 82 18340782458867419697 6204607 403 17984990281505800625 6289498 60 18335703875447511616 636775 72 18410856594353014301 999808 66 10953454141691092571 > 703.33 38.14 6.68 0.94 42.73 1.78 0.08 62.29 5.32 -16.94 0.85 0.87 0.2 2 > 1500.492 > 388.7 > 2 5 10 $$$$