70036696 -OEChem-04252405433D 91 94 0 1 0 0 0 0 0999 V2000 2.0600 -1.7759 -5.0361 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6879 -0.0799 0.6689 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4072 -0.3488 2.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2399 -1.8404 3.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9695 2.0013 -0.6896 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4158 -2.3739 1.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 4.4596 -1.8947 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 2.6816 1.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6754 -3.2875 -3.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4653 -3.2995 -0.8716 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9089 -2.3306 0.8464 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2675 -0.0301 1.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3721 -2.2817 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0642 -3.1021 1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7381 -2.1495 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 -1.3598 1.2710 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2038 -1.1005 2.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8182 0.1874 -0.1632 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4936 -3.2149 1.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7678 -1.7591 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -0.9745 -1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0109 -1.8374 1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3855 -1.2908 2.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6258 1.5452 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 -3.1510 -1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9239 -0.8921 -2.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 -3.0342 -2.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3319 -1.9130 -3.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7135 2.3872 -1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8079 -1.3241 1.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 1.9440 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 3.6279 -1.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 3.1847 -1.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 4.0266 -2.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5359 0.3610 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8458 1.7097 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4804 -0.6176 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7348 -0.2475 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 2.3503 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1003 2.0799 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7449 -1.2934 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0448 1.1013 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2849 5.7094 -2.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3092 3.6327 2.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6721 -1.7835 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 5.0222 1.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3345 3.5458 3.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6894 -2.8647 -1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2023 -4.0172 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8380 -3.4757 2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 -2.0892 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 -1.4613 3.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4239 -0.4113 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 0.3000 0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6190 -4.0741 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4578 -2.6974 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2682 -3.6013 2.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8037 -2.5659 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7722 -1.3187 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1025 -0.9679 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2932 -2.1528 3.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 -0.3957 3.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 -4.0785 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 -0.0175 -2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2979 -3.8370 -3.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2370 0.3761 3.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5194 1.3020 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8515 3.4933 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6324 0.7414 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 4.9744 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3054 -1.6782 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2986 1.7785 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6339 2.1267 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6433 3.4158 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3572 3.1236 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7521 -0.9066 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6271 -2.1441 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0171 1.4022 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2359 6.2415 -2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 6.3351 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8814 5.5732 -3.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3100 3.4201 2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6768 -2.1916 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8618 -0.9504 -2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3492 5.2791 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6085 5.7813 2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0415 5.0705 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 3.7328 3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5842 4.2659 4.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 2.5396 3.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3500 -3.9802 -3.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 17 1 0 0 0 0 3 66 1 0 0 0 0 4 22 2 0 0 0 0 5 29 1 0 0 0 0 5 39 1 0 0 0 0 6 30 2 0 0 0 0 7 32 1 0 0 0 0 7 43 1 0 0 0 0 8 36 1 0 0 0 0 8 44 1 0 0 0 0 9 48 1 0 0 0 0 9 91 1 0 0 0 0 10 48 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 30 1 0 0 0 0 12 35 1 0 0 0 0 12 69 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 21 2 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 26 1 0 0 0 0 23 30 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 25 27 2 0 0 0 0 25 63 1 0 0 0 0 26 28 2 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 29 32 1 0 0 0 0 31 33 2 0 0 0 0 31 67 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 34 70 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 40 1 0 0 0 0 37 38 2 0 0 0 0 37 71 1 0 0 0 0 38 41 1 0 0 0 0 38 42 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 42 2 0 0 0 0 40 75 1 0 0 0 0 41 45 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 82 1 0 0 0 0 45 48 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0 46 85 1 0 0 0 0 46 86 1 0 0 0 0 46 87 1 0 0 0 0 47 88 1 0 0 0 0 47 89 1 0 0 0 0 47 90 1 0 0 0 0 M END > 70036696 > 1.4 > 1 10 34 28 8 13 17 15 7 6 35 37 23 25 32 26 18 12 5 27 33 31 24 11 16 14 19 38 2 3 29 9 36 30 21 20 22 4 > 55 1 -0.18 10 -0.57 11 -0.48 12 -0.55 14 0.3 15 0.12 16 0.34 17 0.28 18 0.57 2 -0.56 21 -0.14 22 0.57 23 0.06 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.18 29 0.08 3 -0.68 30 0.57 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.12 36 0.08 37 -0.15 38 -0.14 39 0.28 4 -0.57 40 -0.15 41 0.14 42 -0.15 43 0.28 44 0.28 45 0.06 48 0.66 5 -0.36 6 -0.57 63 0.15 64 0.15 65 0.15 66 0.4 67 0.15 68 0.15 69 0.37 7 -0.36 70 0.15 71 0.15 75 0.15 78 0.15 8 -0.36 9 -0.65 91 0.5 > 15.8 > 18 1 10 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 13 19 20 hydrophobe 3 44 46 47 hydrophobe 3 9 10 48 anion 6 15 21 25 26 27 28 rings 6 24 29 31 32 33 34 rings 6 35 36 37 38 40 42 rings 7 2 11 15 16 18 21 22 rings > 48 > 2 > 0 > 0 > 0 > 0 > 1 > 6 > 042CACD800000001 > 180.6089 > 91.431 > 10258939 38 17846206727204893747 10439779 11 18334306344359825728 12422481 6 18200304400175279476 12788726 201 17176622678867668612 14068700 675 18411128109659197241 19315092 285 18336256912647652573 20764821 26 17751654156049323524 24771293 8 18335133168750998664 3388396 114 18265065789491656965 4066623 53 17603861200219750599 4756261 7 18058147558114451880 6086070 43 17968647221123727613 > 926.9 17.02 6.84 4.1 27.6 8.5 2.51 -15.81 -0.14 -0.14 3.12 -2.97 -1.07 -7.76 > 1955.063 > 520.6 > 2 5 10 $$$$