11444904 -OEChem-04232406033D 73 76 0 1 0 0 0 0 0999 V2000 4.9682 -1.9075 -2.8679 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -1.6312 -3.2257 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5147 -2.9131 -1.6011 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4939 1.7085 2.5765 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -0.4585 2.6647 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9168 0.5625 1.3970 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9357 -4.0869 1.5056 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2323 -0.4760 0.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9256 -0.2363 -2.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3291 2.4265 -1.7596 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5025 0.1920 0.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 1.6432 0.4127 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8302 1.8527 0.2433 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9703 -0.8899 -0.4358 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8697 2.7143 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5138 1.1560 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2609 -1.4912 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7630 0.4254 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1519 0.5551 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1869 -0.3516 -1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8612 1.5621 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 2.2493 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 1.2182 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 -0.1065 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 3.2500 -2.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 3.9325 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2221 -0.4526 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 2.1512 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7562 1.5989 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8671 0.4779 -1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 -1.1437 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6973 1.4177 1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6572 0.5515 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7681 -0.5695 -1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 -0.5327 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3487 -1.8527 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4656 -1.4290 2.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7748 -1.7289 -2.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 0.5903 1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 -2.8468 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 -1.5757 -1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 -2.4232 2.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 -3.1321 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2391 -1.7053 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7657 1.8313 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1296 1.7668 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0608 -2.0339 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6968 -2.2091 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5709 -0.1271 2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5605 1.1465 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6845 0.6223 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7830 -1.0546 -2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5547 4.1450 -2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2086 3.5290 -2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9116 2.5275 -3.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 4.6429 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 3.7427 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 4.4703 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5204 -1.4803 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2913 3.2034 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7806 2.4318 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 0.4320 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 2.2945 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 1.2020 2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3777 0.5813 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3650 -1.3498 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0811 0.0945 -3.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -0.9008 2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 -3.4113 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 -2.2257 -2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 -0.5448 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8456 -1.7553 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 -2.6480 3.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 5 39 1 0 0 0 0 6 39 1 0 0 0 0 7 43 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 20 1 0 0 0 0 9 67 1 0 0 0 0 10 22 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 32 1 0 0 0 0 13 19 2 0 0 0 0 13 28 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 14 44 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 27 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 27 2 0 0 0 0 24 31 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 33 1 0 0 0 0 29 61 1 0 0 0 0 30 34 2 0 0 0 0 30 62 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 35 2 0 0 0 0 33 39 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 35 66 1 0 0 0 0 36 40 1 0 0 0 0 36 41 1 0 0 0 0 37 42 2 0 0 0 0 37 68 1 0 0 0 0 40 43 2 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 42 43 1 0 0 0 0 42 73 1 0 0 0 0 M END > 11444904 > 1.2 > 1 57 43 45 4 13 9 49 28 41 60 42 48 37 36 15 62 46 55 44 29 51 52 39 63 50 33 23 35 34 54 20 32 61 12 24 58 27 30 8 18 3 40 59 2 64 56 38 53 19 16 21 25 6 26 17 47 11 14 7 5 31 22 10 > 48 1 -0.34 10 -0.57 11 -0.84 12 -0.48 13 -0.62 14 0.37 15 0.2 16 0.37 17 0.28 18 0.28 19 0.41 2 -0.34 20 0.28 21 -0.14 22 0.57 23 0.12 27 -0.15 28 0.16 29 -0.15 3 -0.34 30 -0.15 32 0.3 33 -0.14 34 -0.14 35 -0.15 36 -0.14 37 -0.15 38 1.16 39 1.16 4 -0.34 40 -0.15 41 0.14 42 -0.15 43 0.19 5 -0.34 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 66 0.15 67 0.4 68 0.15 69 0.15 7 -0.19 73 0.15 8 -0.56 9 -0.68 > 10.2 > 10 1 10 acceptor 1 8 acceptor 1 9 acceptor 1 9 donor 3 11 13 19 cation 3 15 25 26 hydrophobe 6 13 19 23 24 27 28 rings 6 21 29 30 33 34 35 rings 6 31 36 37 40 42 43 rings 6 8 11 14 16 17 18 rings > 43 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 00AEA2A800000001 > 160.0521 > 50.747 > 10675989 125 18338243772623952489 11991303 11 15864361306710871851 12156800 1 12185742493659447086 12608794 3 18116976970375833780 131258 38 17096077104408920810 1361 2 18272379658649240462 15001296 14 18341330089420959127 15183329 4 18113341925042539469 15328829 1 18129115454925854353 16728300 4 17097463451058577362 19315092 285 16701749237633682998 20028762 73 18409730685777213299 21781051 124 17386306375382747499 21792938 703 17987793142148849135 21814621 53 17345762876225067753 22149856 69 17916608509003727739 23559900 14 18267040486462316604 24771293 8 18343297097836708600 3178227 256 18113899381574579513 4093350 32 17703796881863625571 4340502 62 17131830988755012844 513532 50 18341899541870840346 57527358 35 16843901767294060424 57527452 28 17530960268685414610 6036956 94 16965766520436870893 6669772 16 18261959673031013749 77296 10 17417823790014187281 > 801.45 16.51 3.82 2.56 24.9 0.19 -0.89 0.27 2.39 -3.53 -0.15 -3.15 0.94 0.59 > 1737.336 > 442 > 2 5 10 $$$$