5283932 -OEChem-12242201103D 66 69 0 1 0 0 0 0 0999 V2000 -2.2210 -2.3547 -0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7868 0.3722 -1.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9421 -0.8661 0.7055 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9801 1.3960 0.8998 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 0.1664 0.1033 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2236 -1.0177 -0.1033 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1239 -0.8294 0.6106 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7999 0.4619 0.0550 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2107 0.7441 0.7001 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4173 -0.3767 -0.6724 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5414 1.4113 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 1.6870 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0735 -2.2389 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1141 -0.5381 0.6699 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0403 -2.0517 0.4408 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4840 -1.8645 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3913 -1.8220 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9025 1.9019 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 0.4417 1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 0.3561 -0.4650 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0770 1.1897 2.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8241 -0.6904 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4195 1.7698 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7735 0.4751 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 -0.3320 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 1.8328 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 0.3816 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7423 0.3945 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 -1.0921 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 -0.7093 1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9784 0.2757 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 -0.3551 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 1.2803 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 2.3214 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7041 2.0259 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 2.5292 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 -3.1437 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0838 -2.4333 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 -0.4008 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5682 -2.9279 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2074 -2.0407 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 -2.4911 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 -1.7798 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0455 -2.6837 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5244 1.9188 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6451 2.8767 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 -0.3927 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 1.3295 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 0.6219 2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0225 0.3108 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 2.1390 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0633 1.3436 2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5515 0.4484 2.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4145 -1.6130 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1235 -0.7024 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8320 2.6031 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8766 1.7759 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -1.3686 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 -0.3777 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 -3.1381 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 1.9590 -1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0589 2.3899 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 2.3523 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9432 -0.1525 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 1.3995 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2905 -0.8654 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 60 1 0 0 0 0 2 24 2 0 0 0 0 3 28 1 0 0 0 0 3 66 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 M END > 5283932 > 0.8 > 4 15 8 14 11 12 7 6 13 18 17 5 3 10 1 16 2 9 > 12 1 -0.68 15 0.28 2 -0.57 22 0.06 23 0.06 24 0.45 27 0.06 28 0.66 3 -0.65 4 -0.57 60 0.4 66 0.5 > 6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 28 anion 5 5 6 10 13 16 rings 6 5 6 7 8 11 12 rings 6 7 8 9 14 15 17 rings 6 9 14 18 22 23 24 rings > 28 > 9 > 0 > 0 > 0 > 0 > 1 > 3 > 0050A05C00000004 > 98.401 > 55.984 > 10366900 7 18060137626646904875 10554248 39 17967814947052092174 11089746 13 18260265261114436852 11135609 187 18339078182391197257 11315181 36 18272938244894542832 11719270 70 18408319969820982562 12011746 2 18342175561948369797 12236239 1 17458065993142520350 12422481 6 17822015294192652596 12516196 113 16487256564973795344 12596602 18 13686306751001053878 12616971 3 17022911176822010566 12633257 1 13045953416936552951 12788726 201 17916310425024642505 12838862 33 18336251384903546685 13914758 101 17095516271320279516 14856354 85 14129068023138172019 15131766 46 15576997392618321934 15183329 4 18260554415988304668 15461852 350 17846779641813958356 15788980 27 17022908973118795300 18335252 98 9583519829067769292 18608769 82 18335427915525105467 18681886 176 18339919415221904400 200 152 17917710185152192593 20511986 3 18336255791381704282 21150785 3 16415476064929774556 21859007 373 18041262319266045924 23402539 116 18041000661246462420 23559900 14 18270958050428677953 23569917 315 18409455782170187106 2838139 119 18113335302139808989 335352 9 18334860519894956364 34797466 226 16773804714384420764 34934 24 18261114041146714099 3633792 109 18339075974403558325 484989 97 18267300027748285479 5104073 3 18263657189940447194 59755656 215 18410015399665680606 59755656 520 16153708747378074059 6371009 1 18409730660213748540 9981440 41 18260557718312526683 > 552.75 16.1 2.2 1.32 14.94 0.59 -0.29 -4.54 2.72 -1.03 -0.04 -0.49 -0.18 0.11 > 1163.094 > 308.8 > 2 5 10 $$$$