69840764 -OEChem-04232423543D 57 59 0 0 0 0 0 0 0999 V2000 -1.6988 -0.3425 1.6482 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5405 2.0013 0.0728 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3099 -1.3263 1.2350 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1360 -3.0373 -0.0953 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2096 -1.0316 -0.9169 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 2.7392 -0.8728 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2511 2.7705 1.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 1.8976 -0.9353 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 -2.0735 -0.2643 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 -2.3765 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1538 -1.7333 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 -0.8097 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4651 -0.2305 1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3069 -3.9111 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3001 -2.0434 -2.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 -1.4012 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5405 1.3118 1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 -1.4931 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -1.0846 1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0097 -1.9906 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 2.2197 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1955 -1.6709 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 -1.1735 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -2.0795 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1687 1.5571 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8028 1.7279 -1.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0434 3.0532 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0572 2.5611 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 3.2238 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6807 -1.7655 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 1.0114 -2.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 3.0106 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 2.4897 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2296 -2.0140 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3850 -0.6146 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5032 -0.5675 2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3442 -4.1715 0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1874 -4.3435 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4146 -4.3805 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1676 -2.5025 -2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3598 -0.9611 -2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 -2.4053 -2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4880 1.6062 2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7499 1.7520 2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 -0.7122 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 -2.3112 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 -0.8538 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8513 -2.4668 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7468 0.9120 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 3.5929 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1426 3.9053 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0795 1.6763 -3.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 0.6649 -2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 0.1253 -2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 4.0937 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6961 2.4971 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1672 2.4392 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 30 1 0 0 0 0 6 28 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 57 1 0 0 0 0 8 33 2 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 20 24 2 0 0 0 0 20 46 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 30 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 29 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 69840764 > 1.2 > 1 66 65 9 43 26 57 20 13 33 49 23 7 3 70 54 10 38 37 27 35 58 55 69 18 11 16 31 42 36 24 46 14 61 63 34 48 15 51 59 4 62 21 67 8 40 22 2 6 60 41 52 47 29 28 71 30 64 45 44 5 25 53 19 39 68 50 12 17 56 32 > 39 1 -0.08 10 0.18 11 0.05 12 -0.14 13 0.18 16 0.33 17 0.23 18 0.05 19 -0.15 2 -0.33 20 -0.15 21 0.1 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 0.08 29 -0.15 3 -0.34 30 1.16 31 0.14 32 0.34 33 0.66 4 -0.34 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 57 0.5 6 -0.36 7 -0.65 8 -0.57 9 -0.57 > 10 > 9 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 14 15 hydrophobe 3 7 8 33 anion 5 1 9 11 12 16 rings 6 18 19 20 22 23 24 rings 6 21 25 26 27 28 29 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0429AF7C00000001 > 70.377 > 45.734 > 10675989 125 15170217973065178774 10864689 126 17905606597401883196 1100329 8 18337952281930739493 11513181 2 18342466979558521998 12156800 1 14831329630108560527 12422481 6 18334297569398742345 12633257 1 18341901735981534553 13140716 1 18335704909959207249 133893 2 17897173635554036383 13402501 40 18261962834401548984 14068700 675 17845072121947688743 20691752 17 17313099761170157232 20764821 26 18407759222905871460 20905425 154 18338241569083638197 21033648 29 17914608355164812369 23227448 37 18340769252063705435 2818148 4 18412266163648507216 3027735 51 18266456705980741453 350125 39 18335148566161404704 35225 105 17682097903740401463 392239 28 18336551508148150408 4112364 45 17626143817766317297 463206 1 17545036465288997143 469060 322 16879656785558966241 508706 21 17821723940184856309 5171179 24 18411411834835130848 5265222 85 17757293826309291276 57527358 35 15837380411951084280 57527585 103 17024602311578717075 6287921 2 18342181054842302146 > 642.41 10.36 4.89 1.79 6.19 0.99 -0.39 -4.93 1.39 -0.12 -0.66 -1.07 0.06 -1.07 > 1344.814 > 370.2 > 2 5 10 $$$$