21925829 -OEChem-05082405183D 88 94 0 1 0 0 0 0 0999 V2000 2.2448 1.8765 2.8681 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3034 -2.5866 0.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7106 -1.1023 1.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7199 2.4199 0.5479 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7025 0.4774 1.8290 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 1.7379 0.5369 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 -5.3253 -0.6281 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3147 0.3368 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 0.4954 1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 1.0338 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6292 1.9141 1.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6007 2.4413 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 0.9551 2.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0343 -0.3603 0.6981 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0079 -1.4784 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 -2.1353 1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3194 3.7540 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4504 -0.9076 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 -2.2778 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8277 3.6605 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4899 0.0951 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5003 2.8408 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 -3.3520 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0155 2.7754 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0328 0.2844 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4260 -3.1949 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0914 1.0031 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 -4.6724 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9646 1.3207 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 -4.4477 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6821 1.9278 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8203 -0.3282 -2.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2322 -2.1039 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6975 1.7766 -1.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3896 -4.6649 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1717 1.8280 -1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5462 0.1175 -3.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6016 -2.3062 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4699 1.1539 -3.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1693 -3.5679 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7007 0.7925 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0213 2.7712 -1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0792 0.7000 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3998 2.6789 -1.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9287 1.6432 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 -0.1349 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0467 0.1635 2.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 1.1244 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5821 0.4414 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 2.5896 2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 1.8491 2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 2.8210 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 3.1137 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9461 0.2319 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 -1.9931 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 -3.0922 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4594 0.9091 2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.4142 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 4.2319 -0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5898 -1.7939 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6384 -1.2469 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4712 -1.3382 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7627 -2.4814 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2385 4.6782 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0729 3.2517 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2797 3.2844 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 1.8183 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2353 2.3524 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4324 3.7904 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9699 1.1933 2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 -5.2069 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2483 0.9195 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4771 2.3535 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5617 2.4792 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 -6.3092 -0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1030 -1.1363 -2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8087 -1.1128 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4167 2.5834 -1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8324 -5.6468 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3861 -0.3510 -4.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2262 -1.4688 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0226 1.4843 -3.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2351 -3.7023 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0502 0.0536 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6210 3.5836 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4910 -0.1058 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0614 3.4135 -1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0020 1.5715 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 57 1 0 0 0 0 6 27 1 0 0 0 0 6 29 1 0 0 0 0 6 74 1 0 0 0 0 7 28 1 0 0 0 0 7 30 1 0 0 0 0 7 75 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 12 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 54 1 0 0 0 0 16 19 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 20 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 21 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 23 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 22 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 25 1 0 0 0 0 21 27 2 0 0 0 0 22 24 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 26 1 0 0 0 0 23 28 2 0 0 0 0 24 31 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 29 1 0 0 0 0 25 32 2 0 0 0 0 26 30 1 0 0 0 0 26 33 2 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 29 34 2 0 0 0 0 30 35 2 0 0 0 0 31 36 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 37 1 0 0 0 0 32 76 1 0 0 0 0 33 38 1 0 0 0 0 33 77 1 0 0 0 0 34 39 1 0 0 0 0 34 78 1 0 0 0 0 35 40 1 0 0 0 0 35 79 1 0 0 0 0 36 41 2 0 0 0 0 36 42 1 0 0 0 0 37 39 2 0 0 0 0 37 80 1 0 0 0 0 38 40 2 0 0 0 0 38 81 1 0 0 0 0 39 82 1 0 0 0 0 40 83 1 0 0 0 0 41 43 1 0 0 0 0 41 84 1 0 0 0 0 42 44 2 0 0 0 0 42 85 1 0 0 0 0 43 45 2 0 0 0 0 43 86 1 0 0 0 0 44 45 1 0 0 0 0 44 87 1 0 0 0 0 45 88 1 0 0 0 0 M END > 21925829 > 2 > 1 2 46 96 76 101 71 52 18 77 67 106 44 43 80 53 26 72 20 99 23 32 5 109 13 68 74 107 103 61 88 75 57 38 79 21 42 64 29 81 93 105 89 85 31 7 4 48 66 24 108 82 102 65 58 70 95 39 34 10 98 25 33 15 86 69 97 100 12 84 87 90 54 8 27 59 16 104 83 45 17 41 51 91 35 40 37 50 19 11 30 73 36 56 14 55 49 63 6 9 47 78 22 94 28 62 60 3 92 > 56 1 -0.57 11 0.27 12 0.27 13 0.57 14 0.36 15 0.57 16 0.3 17 0.27 18 0.18 19 0.18 2 -0.57 21 -0.18 23 -0.18 27 -0.3 28 -0.3 29 -0.15 3 -0.66 30 -0.15 31 0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.81 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 5 -0.73 57 0.37 6 0.03 7 0.03 70 0.15 71 0.15 74 0.27 75 0.27 76 0.15 77 0.15 78 0.15 79 0.15 8 0.36 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 > 12.6 > 16 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 4 20 22 24 31 hydrophobe 5 6 21 25 27 29 rings 5 7 23 26 28 30 rings 6 25 29 32 34 37 39 rings 6 26 30 33 35 38 40 rings 6 3 5 8 13 14 15 rings 6 36 41 42 43 44 45 rings 6 4 8 9 10 11 12 rings > 45 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 014E8FC500000001 > 103.9682 > 81.385 > 12133447 93 18341615948799915790 13008946 113 18261391100929641451 14017579 153 18410579487448468595 14117953 113 18413668028954085569 15400415 2 17979349763892577001 15444296 7 17894352176816054949 15840311 113 15285359479882887888 15890870 6 18409161083831904783 18365409 1 18410572911573171005 21133410 38 17771628954770279889 21133410 62 17972575738464475895 21360443 126 18409725145311482568 21792938 79 15430605085516651373 21792964 463 17895483613399952286 5776283 40 18412539908338362457 6703917 75 18339925922936010901 > 889.44 28.72 6.28 2.15 2.42 7.85 -0.62 -23.95 -20.2 12.51 -0.81 -5.07 -1.33 0.97 > 1939.165 > 481.5 > 2 5 10 $$$$