44491661 -OEChem-04182418593D 82 85 0 1 0 0 0 0 0999 V2000 0.0776 0.3513 3.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0541 -2.7317 2.8475 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 -2.7648 7.1996 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9904 2.9666 3.9171 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5623 0.0315 -3.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 -2.5047 4.0276 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 2.8307 3.5774 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 4.4178 2.4383 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2127 -1.7326 -1.8638 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3972 -0.9798 -7.4385 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 -0.7934 4.7492 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4200 0.4026 3.7903 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3773 -2.1494 4.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 1.7538 4.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 -3.1986 5.2035 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0809 -0.7946 5.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 -2.2935 2.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 -1.4730 1.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 -0.1746 2.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 -2.4161 5.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 -4.6098 4.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5222 -1.9927 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 0.6105 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 3.3548 2.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 3.3700 3.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1264 -1.2147 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 0.0841 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 5.1032 2.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1242 -2.0306 -4.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2694 -1.4297 -5.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1245 -1.1061 -3.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4562 -0.4507 -6.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2729 -0.1862 -7.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9001 4.3973 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 6.5638 1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4039 -1.7349 -6.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6672 0.2379 -6.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1499 0.7363 -8.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4325 -1.0204 -8.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1026 1.1634 -7.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3541 1.4072 -8.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -0.6989 5.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1663 0.3611 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -2.9655 4.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -2.1452 3.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 1.8198 5.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 1.8903 4.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2408 -3.2815 5.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2747 0.0834 5.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2515 -1.6720 5.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8190 -0.8137 4.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6773 -2.6147 5.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5295 -1.3379 5.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 -5.1308 4.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 -5.1898 5.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9017 -4.6475 4.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 -3.0001 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 1.6289 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 4.4027 3.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3634 3.2762 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 2.7860 3.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 0.7474 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 4.6823 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5745 -2.2416 7.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5678 -2.6845 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8902 5.0738 2.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 -2.9596 -4.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 -2.2899 -4.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 -2.4245 -6.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1327 3.3573 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 4.3819 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8375 4.8973 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 6.6551 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4569 7.0674 2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8591 7.0985 1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 0.0597 -5.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4281 0.9308 -9.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 -1.7385 -8.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -0.0226 -8.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 -1.3281 -9.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0357 1.6976 -6.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 2.1304 -8.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 17 2 0 0 0 0 3 20 1 0 0 0 0 3 64 1 0 0 0 0 4 25 2 0 0 0 0 5 31 2 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 14 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 25 1 0 0 0 0 8 28 1 0 0 0 0 8 63 1 0 0 0 0 9 26 1 0 0 0 0 9 31 1 0 0 0 0 9 65 1 0 0 0 0 10 33 1 0 0 0 0 10 36 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 26 2 0 0 0 0 22 57 1 0 0 0 0 23 27 2 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 26 27 1 0 0 0 0 27 62 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 28 66 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 32 1 0 0 0 0 30 36 2 0 0 0 0 32 33 1 0 0 0 0 32 37 2 0 0 0 0 33 38 2 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 69 1 0 0 0 0 37 40 1 0 0 0 0 37 76 1 0 0 0 0 38 41 1 0 0 0 0 38 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 40 41 2 0 0 0 0 40 81 1 0 0 0 0 41 82 1 0 0 0 0 M END > 44491661 > 1.2 > 1 94 92 15 109 52 97 67 65 18 87 100 80 111 114 58 27 78 71 88 62 21 70 101 110 23 6 113 120 96 69 86 20 45 90 95 68 61 76 46 82 93 73 41 115 85 8 83 74 66 48 118 36 44 79 38 25 89 103 39 102 106 11 43 57 47 108 55 24 116 31 75 104 49 51 32 19 119 98 29 34 56 59 37 54 35 107 3 81 60 117 14 50 63 91 112 22 105 16 2 17 77 53 4 99 30 28 9 72 26 13 33 42 64 10 84 7 5 12 40 > 46 1 -0.36 10 0.05 12 0.28 13 0.3 14 0.3 15 0.3 17 0.54 18 0.09 19 0.08 2 -0.57 20 0.28 22 -0.15 23 -0.15 24 0.3 25 0.69 26 0.12 27 -0.15 28 0.3 29 0.24 3 -0.68 30 -0.18 31 0.57 33 -0.15 36 -0.3 37 -0.15 38 -0.15 39 0.26 4 -0.57 40 -0.15 41 -0.15 5 -0.57 57 0.15 58 0.15 6 -0.66 62 0.15 63 0.37 64 0.4 65 0.37 69 0.15 7 -0.66 76 0.15 77 0.15 8 -0.73 81 0.15 82 0.15 9 -0.55 > 12 > 13 1 1 acceptor 1 10 cation 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 donor 3 28 34 35 hydrophobe 5 10 30 32 33 36 rings 6 18 19 22 23 26 27 rings 6 32 33 37 38 40 41 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 02A6E38D00000001 > 116.4879 > 66.066 > 10675989 125 15813876186112564329 10952577 141 9926007083861807675 11115154 58 16470001967369235992 11331351 85 15463433083880803282 11456790 92 15523953408404383411 13008946 170 15022633464967712665 13835254 42 15246412544185035707 15064981 113 14966075764231111956 15183329 4 15964744484385047054 15276724 80 15742094385088189812 15351339 4 16248758259066777409 1577012 14 15891559903528467534 16758388 162 15817812278894038493 19302320 297 16471127842039285565 21344244 78 15097506805442797851 23081809 10 15675665315147273430 23522609 53 16683643664946623212 249057 25 15534366006488542111 3534868 343 16107175091851119106 376196 1 15377594447450029992 44880568 143 13245170888158261199 4760202 170 15025166654070423196 6086070 43 15387430455149813908 9962374 69 15093284701935261830 > 789.51 23.07 6.65 2.24 55.07 11.72 0.84 -10.14 1.49 -14.01 -3.37 -1.2 0.15 -4.52 > 1673.149 > 440.3 > 2 5 10 $$$$