68071022 -OEChem-05032418513D 88 92 0 1 0 0 0 0 0999 V2000 -2.7022 6.5070 0.0017 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.5805 -3.1299 -1.4211 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.0785 -1.6667 0.1080 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.3445 -1.0061 -1.8229 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6043 -4.4077 0.0544 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5083 -2.5998 -1.2221 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0654 -2.5270 2.5675 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 0.2953 2.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2171 0.2747 -1.1693 N 0 0 2 0 0 0 0 0 0 0 0 0 7.8609 -1.2635 0.6255 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 0.4217 -0.7267 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 -0.7894 -0.5316 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 0.3520 -0.1259 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6283 -0.3064 0.0525 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4271 -1.5387 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6201 0.6458 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4750 -0.5635 -0.5200 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1616 -0.7082 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 1.4522 -1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 1.0904 -1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7088 -1.5301 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5701 -1.8123 1.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0051 0.4042 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 -1.4844 1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 1.6276 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 1.6257 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 0.4176 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 -0.7515 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 2.8936 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2243 0.2348 1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6772 0.2905 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 3.4970 1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8664 -0.9900 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9817 0.3453 -1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1731 3.5109 -1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 0.0778 2.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8220 1.6074 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1764 -0.9198 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1403 -2.1740 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 4.7175 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 2.8654 2.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8446 4.7313 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7603 -2.0335 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7243 -3.2879 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 5.3346 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0344 -3.2176 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1612 -1.9582 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9480 -4.5540 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6597 0.4427 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0331 -1.8996 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3190 -2.3627 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6795 1.4080 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0493 1.0902 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4536 -0.1813 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0996 -1.5546 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 -1.0340 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4839 2.2364 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8854 1.8719 -2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 2.0099 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 0.4255 -2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2337 -1.0270 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7722 -1.9428 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 2.5625 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1811 -0.4030 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5839 -1.8784 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4618 -1.9420 2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6543 -3.1974 -1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -1.7260 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0426 0.2741 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7995 1.2604 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6886 -0.5092 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 3.0578 -2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1000 0.9202 3.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5838 0.0292 3.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 -0.8378 3.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2090 2.4221 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8910 1.7737 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8322 1.7417 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7663 -0.0136 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 -2.2488 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7744 5.1971 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2361 3.5498 2.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 1.9227 2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3035 2.6878 2.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2001 5.2125 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4809 -4.0915 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0688 -4.9663 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3059 -5.2904 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 45 1 0 0 0 0 2 47 1 0 0 0 0 3 47 1 0 0 0 0 4 47 1 0 0 0 0 5 48 1 0 0 0 0 6 21 1 0 0 0 0 6 67 1 0 0 0 0 7 22 2 0 0 0 0 8 31 2 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 23 1 0 0 0 0 12 23 2 0 0 0 0 12 28 1 0 0 0 0 13 27 1 0 0 0 0 13 31 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 21 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 26 2 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 28 68 1 0 0 0 0 29 32 2 0 0 0 0 29 35 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 32 40 1 0 0 0 0 32 41 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 42 2 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 43 1 0 0 0 0 38 79 1 0 0 0 0 39 44 2 0 0 0 0 39 80 1 0 0 0 0 40 45 2 0 0 0 0 40 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 42 45 1 0 0 0 0 42 85 1 0 0 0 0 43 46 2 0 0 0 0 43 47 1 0 0 0 0 44 46 1 0 0 0 0 44 48 1 0 0 0 0 46 86 1 0 0 0 0 48 87 1 0 0 0 0 48 88 1 0 0 0 0 M END > 68071022 > 1.2 > 5 11 32 35 21 4 28 16 23 26 34 20 29 24 31 3 9 30 17 25 15 12 1 27 33 22 13 2 10 19 14 8 18 6 7 > 53 1 -0.19 10 -0.66 11 -0.84 12 -0.62 13 -0.48 14 0.27 15 0.3 16 0.27 17 0.3 18 0.37 19 0.27 2 -0.34 20 0.37 21 0.28 22 0.57 23 0.41 24 0.06 25 -0.15 27 0.12 28 0.16 3 -0.34 30 0.2 31 0.57 32 -0.14 33 -0.14 34 0.3 35 -0.15 38 -0.15 39 -0.15 4 -0.34 40 -0.15 41 0.14 42 -0.15 43 -0.14 44 -0.14 45 0.19 46 -0.15 47 1.16 48 0.48 5 -0.34 6 -0.68 63 0.15 67 0.4 68 0.15 7 -0.57 72 0.15 79 0.15 8 -0.57 80 0.15 81 0.15 85 0.15 86 0.15 9 -0.81 > 11.6 > 12 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 cation 3 11 12 23 cation 3 30 36 37 hydrophobe 6 12 23 25 26 27 28 rings 6 29 32 35 40 42 45 rings 6 33 38 39 43 44 46 rings 6 9 10 14 15 16 17 rings 6 9 11 14 18 19 20 rings > 48 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 040EAE6E00000005 > 179.4113 > 60.919 > 10100884 174 18333728040162468322 11136131 41 17477761750778858649 11297750 10 18342448270502399025 12758862 11 16950284052640473133 12758862 56 18263358247970332707 13008946 119 17836926698769521929 13811026 1 18413669119421994278 14068700 675 18335424581965988332 14118638 360 18187655713368779836 15320295 40 17918270987559033143 17686467 74 18272932773918838064 19841028 212 18336264652004652890 23559900 14 18053100907597047153 3504750 166 18335702694188358814 4516262 110 8934461575162036491 474113 269 18187640302308384710 5080951 261 17202462473625903772 5219985 9 18412268367404807349 5265222 85 8574438599289239079 6677587 24 15654890855238443613 6698420 124 17481433677287110456 > 908.94 28.6 6.35 1.94 48.8 7.48 0.94 -35.63 -1.11 -10.38 -0.25 1.23 0.17 -3.55 > 1958 > 502.1 > 2 5 10 $$$$