54147297 -OEChem-04182401153D 73 75 0 1 0 0 0 0 0999 V2000 -4.5815 1.5955 -2.1756 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9957 0.0276 -0.1235 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2963 -1.2652 -0.3769 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7099 -0.6381 -0.3026 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5701 -0.3832 0.6687 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4400 0.8815 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 1.0364 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 -2.7332 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 -1.0018 -1.4239 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8719 -0.7860 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6973 -1.1444 -1.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 -3.1921 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0349 -2.2408 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 -0.0046 -1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2264 -2.4140 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9219 0.0280 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6651 0.1394 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7906 1.1772 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 -0.3991 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6980 1.3222 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3415 0.4158 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1740 1.8566 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7254 -0.0276 0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8565 1.7361 2.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8240 2.3334 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0689 2.2224 -0.9909 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6220 0.3077 -0.3825 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5171 1.7918 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1379 -0.6415 1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1572 -0.9310 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0238 -0.5655 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 1.3871 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 1.3790 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 1.7247 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 1.4464 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -2.8582 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6759 -3.4108 -0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 -0.9875 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8589 -0.1554 -2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 -1.3199 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 -1.8829 -2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 -3.2934 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 -4.1930 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6677 -2.3464 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0541 -2.6237 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4861 0.9789 -1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5101 -0.3416 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1234 -2.5847 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5096 -3.1740 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4929 -2.6005 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 1.0533 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1194 -0.8261 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0227 0.4057 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3468 2.1531 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4215 0.9132 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 -1.4183 1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1554 0.3483 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4506 2.4905 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1609 2.1467 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2795 2.6444 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4984 1.9349 2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 0.9450 2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4255 3.3337 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4703 2.3943 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4465 2.0405 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0376 3.3047 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3232 -0.3166 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1124 1.9726 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9664 2.4059 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1662 -0.9613 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4615 -0.8399 2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6658 1.8938 -2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4939 0.2178 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 72 1 0 0 0 0 2 27 1 0 0 0 0 2 73 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 3 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 2 3 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 27 1 0 0 0 0 23 29 2 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 M END > 54147297 > 1 > 2 57 22 79 51 63 56 26 65 36 38 5 54 19 47 27 8 80 50 61 25 7 14 70 37 75 81 64 41 17 16 3 24 62 76 20 52 53 30 55 77 12 4 44 78 21 10 31 40 66 29 28 46 35 83 34 1 15 59 72 6 69 39 68 43 71 32 82 42 18 33 9 48 73 60 67 23 11 49 45 58 13 74 > 19 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.14 23 -0.14 26 0.28 27 0.42 29 -0.3 5 0.14 51 0.15 56 0.15 70 0.15 71 0.15 72 0.4 73 0.4 > 8 > 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 24 25 hydrophobe 5 3 4 5 6 7 rings 5 9 14 17 18 20 hydrophobe 6 21 22 23 26 27 28 rings 6 3 5 8 10 12 13 rings > 29 > 5 > 1 > 0 > 2 > 0 > 1 > 1 > 033A38E100000002 > 82.4903 > 50.806 > 10 15 18187083983895088864 10280341 67 17822843166462316269 11136131 41 17896032153037021698 11456790 92 9006769931366734367 12838862 33 18261382361123880845 14123256 34 10519982668913688308 14420673 8 10735871773397443261 14767858 380 15841554072295718736 14955137 171 9223220845590686674 15131766 46 16519086490822867188 15183329 4 17240773843297691847 15289351 153 18340201887654141448 15301273 46 10665225955982835420 15961568 22 17313393292784674333 173720 79 17458348541760893186 18608769 82 18335429010609994579 20554085 129 18412536627020220114 21033648 29 18260554406754817529 21150785 3 16487256573437226524 21315759 40 15068628222538095771 21521721 280 17988933257774500706 21859007 373 18114176428508729148 23522609 53 15338580278629920290 24771293 8 18272377481507165504 2838139 119 18334293218565014796 34797466 226 16773807974095747964 4169191 19 18202007646476276424 4340502 62 18408329882668707822 5470011 282 11671784888902896976 58902169 19 15554449613574298920 6669772 16 18343025466993878638 > 585.07 22.8 2.77 1.62 9.11 1.13 0.13 -18.59 -2.72 1.8 0.01 0.08 -0.12 3.72 > 1198.268 > 338.8 > 2 5 10 $$$$