11136112 -OEChem-05142409553D 90 94 0 0 0 0 0 0 0999 V2000 -5.8852 4.6999 -0.2482 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4898 -2.4495 -0.6825 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9527 1.4508 -2.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8467 3.0018 -0.2185 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 0.6270 0.1118 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0866 2.9531 2.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8696 1.4458 1.4846 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9644 0.0523 -0.2982 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 -1.4676 -0.2699 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4806 -0.6070 -0.3636 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3159 -2.6952 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8344 -3.4669 1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2421 -1.5187 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2800 -3.9199 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6871 -1.9748 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1960 -2.7491 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8880 -2.2070 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2027 -1.8442 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7999 -1.3428 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3288 -0.0654 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 -1.1409 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1843 1.0867 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5404 -1.4742 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3135 -1.2241 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 1.8113 -1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7313 1.4777 0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0222 -2.6826 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 -0.5880 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 -2.5100 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5651 0.7630 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9041 -1.2832 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9064 -3.7542 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5660 2.5933 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3067 2.9271 -1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2732 -3.5775 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7621 -2.3604 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8536 3.3181 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 1.7398 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0475 4.0500 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4882 -0.0029 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2160 -4.7081 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 4.0498 1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1052 5.3675 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3651 3.7962 1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6966 2.0208 -3.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3426 2.3819 2.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3165 -3.3908 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7692 -2.8350 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2048 -4.3455 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9188 -1.0155 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2040 -0.7705 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3250 -4.6660 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6360 -4.4112 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7560 -2.6078 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3282 -1.1036 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2088 -3.1183 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2632 -2.0741 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3075 -2.9997 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8848 -1.3554 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1806 -2.7175 -1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7646 -1.0718 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 -2.4570 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5112 0.9201 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9145 -3.2555 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6351 1.0105 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3317 0.8584 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5249 -4.7040 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5276 3.4859 -2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8295 -2.2528 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2225 0.1639 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2085 0.8458 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5842 -0.0365 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3765 -5.2713 -0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1826 -4.3419 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8273 -5.3919 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 3.9601 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9010 3.2491 2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8512 4.9850 2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1795 5.5281 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 5.3520 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2574 6.2231 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3193 3.0130 2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1571 3.5164 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6898 4.7010 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3529 1.5381 -4.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 1.8617 -2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8114 3.0924 -3.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1064 2.6029 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2450 1.2985 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6558 2.8153 3.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 25 1 0 0 0 0 3 45 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 28 2 0 0 0 0 6 33 1 0 0 0 0 6 46 1 0 0 0 0 7 38 2 0 0 0 0 8 20 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 9 28 1 0 0 0 0 9 62 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 47 1 0 0 0 0 12 14 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 15 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 16 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 18 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 19 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 23 31 2 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 25 34 2 0 0 0 0 26 33 1 0 0 0 0 26 63 1 0 0 0 0 27 29 1 0 0 0 0 27 32 2 0 0 0 0 29 64 1 0 0 0 0 30 38 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 36 1 0 0 0 0 31 40 1 0 0 0 0 32 35 1 0 0 0 0 32 67 1 0 0 0 0 33 37 2 0 0 0 0 34 37 1 0 0 0 0 34 68 1 0 0 0 0 35 36 2 0 0 0 0 35 41 1 0 0 0 0 36 69 1 0 0 0 0 39 42 1 0 0 0 0 39 43 1 0 0 0 0 39 44 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 45 87 1 0 0 0 0 46 88 1 0 0 0 0 46 89 1 0 0 0 0 46 90 1 0 0 0 0 M END > 11136112 > 1.4 > 1 4 25 15 24 20 17 8 5 9 23 10 14 16 30 6 21 27 22 29 19 2 13 28 26 11 18 3 12 7 > 41 1 -0.18 10 0.05 18 0.18 19 -0.14 2 -0.08 20 0.17 21 0.44 22 0.05 23 -0.15 24 -0.24 25 0.08 26 -0.15 28 0.71 29 -0.15 3 -0.36 30 0.32 31 -0.14 32 -0.15 33 0.08 34 -0.15 35 -0.14 36 -0.15 37 0.18 38 0.66 39 0.28 4 -0.43 40 0.14 41 0.14 45 0.28 46 0.28 5 -0.57 6 -0.36 62 0.37 63 0.15 64 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 8 -0.57 9 -0.49 > 14.2 > 12 1 10 cation 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 4 39 42 43 44 hydrophobe 5 10 23 24 27 29 rings 5 2 8 19 20 21 rings 6 11 12 13 14 15 16 rings 6 22 25 26 33 34 37 rings 6 23 27 31 32 35 36 rings > 46 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00A9EC7000000001 > 125.2105 > 60.99 > 10050765 1 18411415120210727776 11411753 29 18409728460899926826 11411753 3 18114726188253224332 12144600 37 18410009931713272721 12373685 5 7997972340758166059 12539745 222 18271529711261772819 12758862 56 18266169532073605090 14118638 360 18411419552854315340 14150022 121 18343026558822335251 15064986 266 18410007724638114221 15276724 80 18270113638646984143 15347591 1 18410292501584818880 19302320 297 18200323095598876336 19315958 150 18265615575016342467 21927370 108 17822305582906906399 23559900 14 18340754971946253810 2747138 104 18115311214829358315 4144715 1 18335983164322245890 4625314 4 18409730626238573333 6086070 43 18342742880368808258 > 908.09 28.62 7.51 1.69 4.03 4.66 0.44 -20.02 -7.24 -3.45 -2.4 2.15 1.64 2.65 > 1924.712 > 516.7 > 2 5 10 $$$$