5281239 -OEChem-04252411573D 106108 0 1 0 0 0 0 0999 V2000 -11.8737 -0.8559 -1.4315 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6456 3.0367 -0.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6326 -0.0298 1.8124 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4814 2.9451 -0.9586 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7394 -0.2750 1.7902 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5874 3.5505 0.9771 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7968 -0.1367 -0.7940 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.1532 -0.2925 -0.1506 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3912 1.1538 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1438 0.8217 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3708 2.3043 -1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8414 1.8879 -1.2089 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6998 -1.0553 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3578 -1.3415 0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9872 1.5653 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3123 0.9444 -3.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0343 -0.6374 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5908 -1.0076 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2642 -2.4686 1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7468 0.0253 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3118 -0.0652 1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5436 0.6396 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5309 1.0152 1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8041 -0.5321 0.3826 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4016 1.7639 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7663 1.9388 -0.2459 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5481 0.6290 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3659 -0.6606 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3169 0.4436 -1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0045 1.0817 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6376 -1.8146 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 0.9804 1.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 -1.8350 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 2.0114 2.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3072 0.1219 1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3637 3.6799 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2686 -3.0066 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0385 4.6921 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8639 -3.2150 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 -0.0105 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -4.3229 -1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8547 -2.4966 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 -0.9018 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 -2.6087 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2621 -1.0332 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 -1.8419 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0494 -1.8883 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5465 -2.8993 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1660 1.2893 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1564 0.4325 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1693 2.6837 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1995 3.1627 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0894 1.5239 -2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0433 -2.0867 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9477 -1.1309 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4286 -1.5477 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9937 -0.9998 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8942 -2.3038 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1975 0.8585 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6982 2.5100 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9733 1.7744 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6139 0.1387 -3.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2834 0.6750 -3.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9707 1.8535 -3.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5759 2.7553 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2213 -2.8403 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3130 -2.6957 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0348 -3.0338 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1443 1.0384 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8685 -1.0558 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9798 2.0069 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5544 1.5615 -1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8643 2.7217 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6134 2.2503 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7659 0.3811 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5240 0.7859 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9268 1.4161 -1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5689 -0.1165 -2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4845 -0.0411 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8001 1.3394 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4023 0.2916 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3647 1.9668 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6965 -2.1212 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2285 -2.6438 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6600 -1.6658 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6470 -0.1562 2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 1.8812 3.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 1.9612 2.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 3.0215 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 -0.5551 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9044 -3.8867 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2940 5.3708 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7429 5.2772 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5932 4.1846 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 0.6416 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9441 -3.9509 -2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4491 -4.7568 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9968 -5.1333 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1085 -1.7559 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7223 -1.5524 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1302 -3.3624 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.3447 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8319 -1.0932 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9838 -2.7129 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 -2.8866 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 -3.9152 -0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 2 65 1 0 0 0 0 3 17 2 0 0 0 0 4 26 1 0 0 0 0 4 36 1 0 0 0 0 5 24 1 0 0 0 0 5 86 1 0 0 0 0 6 36 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 13 17 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 19 68 1 0 0 0 0 20 21 1 0 0 0 0 20 69 1 0 0 0 0 21 23 2 0 0 0 0 21 70 1 0 0 0 0 22 25 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 23 32 1 0 0 0 0 23 71 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 31 1 0 0 0 0 25 26 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 26 27 1 0 0 0 0 26 74 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 28 33 2 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 31 83 1 0 0 0 0 31 84 1 0 0 0 0 31 85 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 33 37 2 0 0 0 0 34 87 1 0 0 0 0 34 88 1 0 0 0 0 34 89 1 0 0 0 0 35 40 1 0 0 0 0 35 90 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 91 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 39 41 1 0 0 0 0 39 42 2 0 0 0 0 40 43 2 0 0 0 0 40 95 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 42 44 1 0 0 0 0 42 99 1 0 0 0 0 43 45 1 0 0 0 0 43100 1 0 0 0 0 44 46 2 0 0 0 0 44101 1 0 0 0 0 45 47 2 0 0 0 0 45102 1 0 0 0 0 46 47 1 0 0 0 0 46103 1 0 0 0 0 47 48 1 0 0 0 0 48104 1 0 0 0 0 48105 1 0 0 0 0 48106 1 0 0 0 0 M END > 5281239 > 1.4 > 1 26 148 99 45 130 114 109 49 88 126 127 122 128 94 91 115 48 105 69 62 145 44 108 7 146 134 42 22 90 151 72 53 10 23 139 70 4 118 60 75 58 64 138 129 84 92 125 117 155 27 95 81 16 32 89 116 119 15 19 112 102 18 135 30 41 120 74 78 77 36 103 136 31 149 63 12 98 132 43 11 100 147 106 101 140 39 76 113 133 50 57 87 153 144 96 35 107 68 82 85 40 111 38 37 73 123 152 154 86 33 6 124 52 97 28 55 46 79 2 66 9 67 25 71 150 80 17 137 61 143 142 21 110 20 65 24 3 83 141 56 13 93 34 54 14 121 47 131 8 5 59 51 29 104 > 53 1 -0.3 10 0.09 100 0.15 101 0.15 102 0.15 103 0.15 12 0.28 13 0.16 14 0.09 17 0.49 18 -0.12 19 0.14 2 -0.68 20 -0.15 21 -0.15 22 0.14 23 -0.15 24 0.42 26 0.28 28 -0.21 3 -0.57 32 -0.14 33 -0.13 34 0.14 35 -0.15 36 0.66 37 -0.09 38 0.06 39 -0.14 4 -0.43 40 -0.15 41 0.14 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 47 -0.14 48 0.14 5 -0.68 6 -0.57 65 0.4 69 0.15 7 -0.04 70 0.15 71 0.15 8 -0.04 86 0.4 9 0.09 90 0.15 91 0.15 95 0.15 99 0.15 > 14 > 15 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 34 hydrophobe 1 41 hydrophobe 1 48 hydrophobe 1 5 acceptor 1 5 donor 1 6 acceptor 3 22 29 30 hydrophobe 3 9 15 16 hydrophobe 6 22 24 25 26 27 28 rings 7 1 7 8 9 10 11 12 rings > 48 > 5 > 0 > 7 > 0 > 0 > 1 > 2 > 005095D700000001 > 129.9295 > 76.126 > 11061554 47 17603581899171659757 11146346 171 10447937157067540426 11828042 206 18333731291837352197 12559415 90 18114179731380543696 131240 100 18335420162781711371 15061470 23 18114180865056821960 15065858 18 17968101910522538947 15219723 13 9223232940498179897 16728433 110 18408605846949267702 20105231 36 12319738059579745939 23528521 120 18408885148313486371 4760202 70 17988649566594912338 > 952.6 79.96 4.35 1.89 43.54 1.29 -0.07 52.39 22.91 -17.8 1.81 4.44 0.62 3.39 > 1958.824 > 546.7 > 2 5 10 $$$$