5283170 -OEChem-04232407443D 56 55 0 1 0 0 0 0 0999 V2000 -0.8288 0.6784 2.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9755 0.8361 -1.9402 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 1.5248 3.4677 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0173 -0.1715 0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6286 1.6478 -1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 2.4815 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2092 0.3449 -1.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8961 3.7819 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 -1.4619 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3015 -1.0301 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3799 -0.4811 -2.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7122 4.6267 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 -0.0507 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0407 -0.4507 2.3796 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9297 -0.3081 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.3212 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -0.2442 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9711 -1.4097 -1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5374 -1.7389 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 -1.6359 1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5498 -2.8708 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 -1.6586 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 -2.8416 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4266 0.1105 -0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 2.2461 -1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2762 1.4256 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 2.7090 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8464 1.8951 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5406 -0.2284 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6089 0.5846 -2.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5067 4.3613 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 3.5565 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 -2.1340 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8681 -2.0729 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8879 -1.9334 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3168 -0.4383 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7669 -0.3008 -3.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0956 4.0862 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0614 5.5504 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0817 4.8978 -0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7898 0.8274 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 -0.8518 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 -0.7591 3.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 0.0401 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6289 1.1606 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0021 -0.8407 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 0.6911 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8082 -1.9692 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4411 -2.0516 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2289 -0.8330 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -2.5465 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 -3.8189 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3873 -0.7483 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 -3.7473 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9009 1.0948 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 2.2160 2.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 24 1 0 0 0 0 2 55 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 18 2 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 24 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 2 0 0 0 0 20 51 1 0 0 0 0 21 23 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 M END > 5283170 > 1.6 > 7 90 61 105 74 11 66 25 1 28 33 22 72 110 26 31 68 91 73 53 109 92 44 65 5 57 43 48 97 27 14 102 54 24 13 42 12 58 18 81 36 104 59 30 107 106 49 93 15 55 63 2 89 16 77 69 100 38 40 52 86 41 35 103 10 4 98 111 96 78 101 87 39 17 95 71 80 79 56 51 64 70 34 37 50 29 20 108 82 45 67 94 6 19 88 8 84 75 47 85 32 23 60 83 76 3 99 21 62 112 9 46 > 29 1 -0.28 11 -0.29 13 0.14 14 0.42 15 -0.29 16 -0.29 17 0.06 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.15 23 -0.15 24 0.66 3 -0.4 37 0.15 4 -0.57 44 0.15 45 0.15 48 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.5 56 0.4 7 0.14 9 0.14 > 15 > 6 1 12 hydrophobe 1 2 acceptor 1 4 acceptor 3 2 4 24 anion 4 9 10 15 17 hydrophobe 5 5 6 7 8 11 hydrophobe > 24 > 1 > 0 > 4 > 0 > 0 > 1 > 1 > 00509D6200000007 > 14.5275 > 30.504 > 10291535 26 18186811287266905338 10577160 103 18266454490126172568 12788726 201 18334288764831654411 13947920 24 18335137621978060206 14713325 29 18334867091042574643 15003188 33 18261388889316506158 15183329 4 17312814975443996458 328310 18 17676212385437331430 3610482 184 18262813851900752508 437795 83 18189352306833526324 444769 64 15140951834798983138 5283173 99 18410291385499957504 53917941 68 16515402988839759118 6299153 45 16588566636146967130 > 470.43 13.6 4.01 2.62 27.68 4.85 1.58 -1.51 -11.53 -6.88 0.79 -0.68 0.34 -0.53 > 891.004 > 288.3 > 2 5 10 $$$$