49837912 -OEChem-05181319393D 64 67 0 1 0 0 0 0 0999 V2000 5.7377 4.5342 -0.9351 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5123 -1.2022 0.9099 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1409 0.3201 1.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4691 2.2830 1.8086 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4618 -3.5167 0.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 -0.6044 -1.9359 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 0.6043 0.6621 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 0.0678 0.8221 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0638 -0.6034 0.1833 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 0.0692 1.3871 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2714 2.1484 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0017 1.7365 -1.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9123 1.1406 0.8241 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8076 0.4733 -2.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3317 2.8255 -2.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 -0.8741 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 0.5631 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9725 0.0675 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 1.2304 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 0.0998 0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.9987 1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 -2.0261 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1246 1.1622 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 -0.9691 1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5166 1.1052 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 -3.3126 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 -1.8497 -1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 2.2593 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2983 -0.9360 1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0053 -4.4228 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 -2.9599 -2.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2972 2.1609 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 3.3014 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9324 -4.2465 -1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 3.2517 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7657 -4.8698 1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3446 -0.0098 -2.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3247 2.4419 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6902 3.0626 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9361 1.5019 -1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9140 1.6848 1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3944 3.0882 -2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7536 3.7322 -2.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8641 0.5866 -1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7576 0.2518 -3.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4029 -0.4042 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0915 2.4997 -3.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 -0.2581 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 1.8535 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 -1.8031 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4978 2.3325 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8149 -1.7418 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 -5.4520 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 -2.8307 -2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3740 2.1319 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2215 -1.8629 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 4.1384 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 -5.1100 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2406 -5.3944 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 -5.4001 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4993 -4.8442 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 -0.6153 -3.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2998 0.1123 -2.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7635 0.9778 -3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 18 1 0 0 0 0 2 56 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 26 1 0 0 0 0 5 36 1 0 0 0 0 6 27 1 0 0 0 0 6 37 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 48 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 25 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 47 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 49 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 50 1 0 0 0 0 25 32 1 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 28 33 2 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 34 2 0 0 0 0 30 53 1 0 0 0 0 31 34 1 0 0 0 0 31 54 1 0 0 0 0 32 35 2 0 0 0 0 32 55 1 0 0 0 0 33 35 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > 49837912 > 1 > 1 56 68 36 65 18 35 4 7 13 26 42 32 16 25 23 50 64 10 14 61 29 34 59 37 8 70 67 41 52 19 57 24 40 33 5 53 58 55 22 47 39 27 2 11 43 45 3 30 28 54 17 21 38 20 49 9 62 48 12 63 44 51 31 15 6 69 66 46 60 > 43 1 -0.18 10 -0.62 13 0.36 16 0.13 17 0.14 18 0.66 19 0.72 2 -0.65 20 -0.02 21 -0.3 22 0.05 24 -0.15 25 0.31 26 0.08 27 0.08 28 -0.15 29 0.16 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.18 36 0.28 37 0.28 4 -0.57 48 0.37 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.5 57 0.15 58 0.15 6 -0.36 7 -0.73 8 0.33 9 -0.57 > 10 > 14 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 12 14 15 hydrophobe 3 2 3 18 anion 3 8 9 16 cation 5 8 9 16 17 21 rings 6 10 20 23 24 25 29 rings 6 22 26 27 30 31 34 rings 6 23 25 28 32 33 35 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 02F8775800000001 > 132.0348 > 71.141 > 10090160 65 18334299794465711777 10369192 42 18338228242196231965 10906281 52 18262225621769820299 10974685 15 17703210906870508363 11135926 11 18114468933092798177 11991303 11 18268431230820939006 12788726 201 17761212116678071482 133893 2 17606934442952392610 13911987 19 18335136441411082809 14190465 44 18119260463233920208 15537594 2 17095242532286771625 15799311 1 15430034392380805981 21033648 144 18272651199583100297 21033648 29 16128385864877291633 22121540 332 17632584885609112444 23559900 14 18193265519638845515 24941158 1 18053684730115841733 4409770 3 17830168013598323254 6669772 16 18261383442817446614 > 714.04 13.91 5.84 2.35 18.55 4.73 -1.43 -15.68 0.12 -5.55 -2.18 1.08 0.23 1.38 > 1545.718 > 392 > 2 5 10 $$$$