54684468 -OEChem-04252406063D 65 67 0 1 0 0 0 0 0999 V2000 -3.3209 1.0632 0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2823 3.4685 -0.8576 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 2.6225 -2.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7263 -0.1839 -3.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8551 -2.4240 -1.6626 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 -2.4503 1.0569 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1307 0.1401 -2.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1101 2.0250 2.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5488 -0.3627 -0.4882 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2147 0.4544 -1.7664 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2643 1.2959 0.2317 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6589 0.1367 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 2.4814 -0.3129 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0413 -0.2780 -0.1351 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4516 1.9338 -1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 0.7466 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2767 0.2808 -2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 -1.8219 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 3.1482 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4026 -1.0890 1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9229 -0.5701 -1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 0.6617 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8382 -0.3466 2.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7874 1.0441 1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 -2.4882 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2954 -0.7316 3.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2888 1.1077 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8481 -3.0232 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 1.0514 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8468 -3.6811 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4049 1.5143 1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 -4.2201 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7443 1.4606 1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0045 -4.9019 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5554 1.9352 2.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7535 0.1529 -2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 1.6507 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 0.4848 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -0.5785 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9352 4.0390 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 2.5221 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4039 3.5032 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7609 0.1160 -2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9716 -0.3855 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 -1.5995 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2636 4.2110 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4997 -2.5687 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 -2.7893 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6659 -0.2590 4.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2630 -1.8112 3.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3274 -0.4026 3.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 1.5240 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 -0.1440 -2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -2.9519 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1884 0.6460 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6638 -3.7319 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8591 1.9224 2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1578 -4.1739 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3008 1.0545 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9656 -4.3912 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1241 -5.9380 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 -4.9113 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9323 2.3304 3.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1505 1.1090 2.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2387 2.7269 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 24 1 0 0 0 0 2 13 1 0 0 0 0 2 46 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 20 1 0 0 0 0 6 48 1 0 0 0 0 7 22 1 0 0 0 0 7 53 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 37 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 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 18 25 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 34 1 0 0 0 0 32 58 1 0 0 0 0 33 35 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 54684468 > 1 > 1 3 4 5 6 2 > 43 1 -0.43 10 0.12 11 0.14 13 0.34 14 0.42 15 0.45 16 -0.12 17 0.49 18 0.49 2 -0.68 20 -0.06 22 0.08 23 -0.12 24 0.71 25 -0.14 26 0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.29 33 -0.29 34 0.14 35 0.14 4 -0.57 46 0.4 47 0.15 48 0.45 5 -0.57 52 0.15 53 0.45 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.53 7 -0.53 8 -0.57 9 0.06 > 7 > 13 1 10 anion 1 2 acceptor 1 2 donor 1 3 acceptor 1 34 hydrophobe 1 35 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 1 14 20 23 24 rings 8 9 10 11 12 13 15 16 17 rings > 35 > 4 > 1 > 5 > 0 > 0 > 1 > 348 > 03426B3400000001 > 110.1264 > 65.973 > 10006869 2 17914060802443053177 10930396 42 17981009168031760992 11445158 3 17460885243676742412 11578080 2 18269829818692261833 12422481 6 18114177515346263338 12633257 1 18197784499502015256 13140716 1 18122916583686592869 14020679 6 17916024753922522880 14400156 147 14350072137049630008 15163728 17 13253706104429085049 15444296 8 15574978577748599286 16945 1 18042709289642361893 20600515 1 18198357336354152844 21033648 29 17845675693163628065 23419403 2 17898856734299967663 23559900 14 17825120219949549486 392239 28 18339922748585940280 4112364 45 17701276724019254425 469060 322 18336543927499009761 5265222 85 18262242239915997860 6608658 132 9438865879940752216 > 673.33 10.85 4.77 2.59 19.81 5.48 -0.6 -4.38 -10.42 4.5 -0.45 -1.46 -0.74 1.33 > 1454.205 > 365.6 > 2 5 10 $$$$