46907555 -OEChem-03282411483D 85 86 0 1 0 0 0 0 0999 V2000 -0.0989 3.8050 -2.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 3.2028 1.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6001 0.0250 0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7774 -2.2608 1.7136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 0.0446 -1.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5662 -2.2880 -0.1969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -4.9130 -0.8183 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8928 1.8579 1.6452 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3736 0.2828 0.6692 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 -2.6255 -1.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5834 1.0871 0.2908 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3138 3.9974 -0.6530 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8319 3.9683 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5787 2.6896 -0.8187 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5410 2.9862 0.1385 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0503 3.0173 -0.2238 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7125 1.6774 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9702 3.0597 -1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 1.8911 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0745 0.2649 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 4.3438 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 0.7962 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2504 -0.1106 0.7553 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2691 -0.3174 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 -0.5092 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 5.0065 -2.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8969 -1.6155 0.7838 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2372 0.4317 -1.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 -1.9860 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4591 -1.7561 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2658 -2.5600 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4887 -1.8954 1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3447 -0.4189 1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -2.7335 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -3.9756 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3148 1.0597 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 -3.6485 1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8723 -4.2259 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8183 -3.6135 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1182 0.5750 2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 -5.1946 -2.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1654 0.5782 3.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0273 5.0001 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 4.8355 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 4.1336 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0325 2.2387 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 1.9769 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 2.9112 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 1.6134 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4280 2.0636 1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5848 3.5222 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 2.1783 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8894 3.7678 -2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 2.0445 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 4.5597 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 5.1821 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 4.3180 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 4.1394 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 0.2159 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 4.8135 -3.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3436 5.8065 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3543 5.3206 -2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0993 -2.0138 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 -0.5925 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 1.0640 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2103 0.5003 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3346 1.2934 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 -3.6296 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1558 -1.3423 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1256 -1.9917 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8695 -1.1557 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 -0.9272 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 -2.7793 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9666 -4.1812 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 -3.8223 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6651 -4.0557 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8568 -3.8155 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6875 1.3281 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 -5.2945 -2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 -4.8608 -3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8047 -6.1877 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8863 0.4036 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2566 1.7917 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6242 -0.1535 4.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7525 1.3226 4.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 46907555 > 1 > 1 11 8 4 3 10 9 7 5 2 12 6 > 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 > 8.8 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings > 42 > 6 > 0 > 3 > 0 > 0 > 1 > 824 > 02CBC0A300000001 > 118.1102 > 71.052 > 10190108 129 18408045117878898048 10290309 65 18341047398604324884 10581848 127 17983866579592799281 11513181 2 17338976561187370830 12422481 6 18335993034495319225 12677640 9 18056196019628362543 14040221 299 18200885066948412708 14394314 77 18413389856158834241 15274700 259 17751062645707928133 15297060 5 17917434245787512250 15320467 1 18338506568971742686 15444296 8 16370442246626904981 20764821 26 18266154262467270540 42626532 9 17330851119062110139 437795 96 17762324826044203918 4461854 278 18340216262123996346 44880168 125 17704069556536821614 463206 1 18194400232502087952 9961470 85 17694781822339023017 > 802.44 14.68 7.9 2.14 3.85 0.76 0.58 -0.07 12.83 -2.91 -5.05 2.19 -0.32 0.01 > 1639.537 > 458.8 > 2 5 10 $$$$