70628939 -OEChem-04172423483D 65 65 0 1 0 0 0 0 0999 V2000 3.6770 1.8063 -2.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 3.6784 0.6004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6071 3.0807 2.7589 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 -3.5412 2.7278 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 -2.1200 2.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 0.4885 -0.7209 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9805 1.7495 0.0411 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7924 0.9006 -1.2727 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2809 2.2608 0.6900 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4417 1.6362 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 0.0445 -1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 1.5002 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8126 -1.1537 -2.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 2.1155 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 1.8640 2.0479 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6929 1.4377 1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 0.1812 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 -0.3033 -0.0577 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5841 -2.4437 -2.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6401 0.7796 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8824 -2.9051 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7355 -1.6012 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0090 0.3728 -1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -3.8166 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6266 1.4902 -2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 -4.3078 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 -3.1942 2.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 -0.3346 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 2.5018 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3869 0.0410 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3566 1.9896 1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1800 2.3769 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 0.9018 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4503 -0.1254 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 0.8702 -2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 0.7726 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 2.0445 -2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1925 3.9554 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3441 -0.9372 -3.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5005 2.8484 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 1.1074 2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4329 1.2869 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0724 2.2832 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9380 0.3559 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2004 -0.6301 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6506 -0.5314 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 -3.2059 -3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 1.0371 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7816 1.6933 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 -3.4609 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5148 -2.0657 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1449 -1.4163 -1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 -2.3292 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6773 -2.0731 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 3.3297 3.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6833 0.1165 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9188 -0.5122 -2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 -4.6902 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 -3.2772 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9879 1.7468 -3.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7733 2.3912 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6017 1.1796 -2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 -4.9782 1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 -4.8753 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7735 -2.8270 3.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 37 1 0 0 0 0 2 9 1 0 0 0 0 2 38 1 0 0 0 0 3 15 1 0 0 0 0 3 55 1 0 0 0 0 4 27 1 0 0 0 0 4 65 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 36 1 0 0 0 0 13 19 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 26 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 M END > 70628939 > 1.4 > 1 72 38 105 88 42 121 25 106 27 59 118 102 113 91 28 122 18 3 104 133 130 135 53 75 78 62 115 85 86 67 45 35 84 117 128 5 79 60 77 51 41 39 83 6 114 69 125 103 31 116 81 44 52 54 11 137 29 64 48 131 110 14 32 124 100 8 111 70 127 22 40 101 87 9 136 123 15 50 89 16 66 21 132 57 76 19 47 96 109 90 93 134 97 94 56 65 36 46 63 119 73 30 33 112 99 23 58 55 138 2 74 13 10 20 126 37 98 92 12 107 68 61 26 129 34 71 108 49 82 24 80 95 7 4 43 17 120 > 25 1 -0.68 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 19 -0.29 2 -0.68 21 0.14 26 0.06 27 0.66 3 -0.68 36 0.15 37 0.4 38 0.4 39 0.15 4 -0.65 40 0.15 47 0.15 5 -0.57 55 0.4 65 0.5 7 0.14 8 0.28 9 0.28 > 14 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 27 anion 4 19 21 24 26 hydrophobe 5 16 17 18 20 23 hydrophobe 5 6 7 8 9 10 rings > 27 > 4 > 2 > 2 > 0 > 0 > 1 > 1 > 0435B64B00000001 > 37.1855 > 71.176 > 10721379 63 18044082459369400913 11421498 54 12535087299063203180 12156800 1 17055234726645137906 14725015 67 17621023696530926675 15183329 4 17346310468109129173 15324115 91 17968380057300008031 19026451 147 18200866263201840439 20567600 347 18411703213805998574 21315764 21 16881059719858195159 238 59 18130245825234319990 2871803 45 17775573052100752525 35225 105 17828216706913588578 4409770 3 17835554830727529318 > 526.3 9.86 5.28 2.95 18.09 4.35 0.25 -6.35 -7.79 -4.82 3.18 0.34 0.84 -0.37 > 1024.281 > 317.8 > 2 5 10 $$$$