40467924 -OEChem-05082414513D 51 51 0 1 0 0 0 0 0999 V2000 2.1155 -2.7998 -1.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8068 1.1204 1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3297 2.6678 0.1298 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 -0.0046 0.7209 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1055 1.4540 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 -0.9547 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5158 -0.4751 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 -1.8882 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4041 -2.4442 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1352 -1.5225 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 1.7803 -0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2052 -1.5898 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 -1.0204 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1081 -3.0751 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5324 -1.0081 -1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9968 3.6394 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5623 2.7253 -1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 -2.0031 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 -2.0647 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5238 3.5176 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 2.1232 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3487 -0.1925 -2.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 2.0149 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 -0.1306 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 2.0666 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4447 1.7546 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4889 -0.0107 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 -3.2466 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8491 -1.8272 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7053 -2.0302 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 1.2200 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 -0.7690 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7599 -2.2056 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 -0.3069 1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 -3.6602 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 -3.7873 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9678 -0.3707 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2457 -1.8176 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 4.6684 -0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4723 3.5230 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 2.8604 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3006 -2.7403 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3003 -1.3612 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 4.2542 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 3.7905 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5029 1.8681 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7116 1.3693 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9459 -0.8106 -3.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6630 0.6442 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3088 0.2161 -2.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7762 1.0563 1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 23 1 0 0 0 0 2 51 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 11 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 13 2 0 0 0 0 7 10 2 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 2 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > 40467924 > 1.2 > 1 4 12 61 111 44 9 57 42 100 90 58 18 98 104 39 47 59 27 96 22 14 17 11 107 56 13 77 109 91 102 16 36 35 19 37 87 93 108 8 75 50 65 106 112 41 54 81 25 5 103 70 38 73 21 84 28 66 2 10 110 24 3 26 92 101 76 53 34 43 94 88 78 80 82 52 45 46 95 60 74 69 33 7 71 79 30 15 63 83 20 85 105 89 23 29 99 48 97 67 32 62 31 86 68 64 49 6 72 55 51 40 > 26 1 -0.57 10 -0.14 11 -0.29 13 -0.15 14 0.14 16 0.14 17 -0.29 18 -0.15 19 -0.29 2 -0.65 21 0.06 23 0.66 27 0.15 3 -0.57 30 0.15 31 0.15 34 0.15 4 0.28 41 0.15 42 0.15 43 0.15 5 0.14 51 0.5 6 -0.12 7 -0.29 8 0.54 > 11.2 > 8 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 16 17 20 21 hydrophobe 5 4 6 7 8 10 rings 5 9 12 14 15 19 hydrophobe > 23 > 1 > 0 > 3 > 0 > 0 > 1 > 46 > 02697DD400000001 > 21.7383 > 40.655 > 108634 29 18335412482974121286 116883 192 18411426132881395194 12596599 1 17987236625206473957 13122387 1 17977388230921241345 14251757 17 18115292510162128031 15322687 12 17898258737814363725 17357779 13 18343579676524769922 19591789 44 17544202575765552930 19930381 70 17618513524168623483 20567600 299 18125436668516423617 22113638 7 16970835269082784768 23558518 356 18262248810092211232 338550 245 18335148587684038705 445580 102 18193841676511057623 463206 1 18410292489106858957 469060 322 17023484001032287659 > 455.72 8.49 4.83 1.57 2.81 2.98 0.53 -3.09 3.45 0.63 -0.44 1.52 -0.28 0.17 > 903.715 > 270.1 > 2 5 10 $$$$