6620 -OEChem-10091910473D 39 40 0 0 0 0 0 0 0999 V2000 4.6941 1.5100 0.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 1.5343 -0.4079 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -1.6048 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 -0.7787 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2889 -0.7311 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2697 -2.5700 1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1545 -2.5807 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5754 0.1078 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5558 0.1211 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 -0.8933 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 -0.8876 -1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 0.8797 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7093 0.8991 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 -0.1214 1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2069 -0.1096 -1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5584 0.7651 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5351 0.7837 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 1.8249 -1.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0444 1.8515 1.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 -3.3096 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3618 -2.0378 2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 -3.1281 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0551 -3.1980 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 -3.2761 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 -2.0571 -2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 0.2057 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 0.2132 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8561 -1.5669 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 -1.5578 -2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8595 -0.2207 2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8414 -0.2087 -2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 2.8525 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 1.5682 -2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 1.7950 -2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0176 1.6023 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3050 1.8211 2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 2.8775 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 1.2962 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1092 1.3189 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 38 1 0 0 0 0 2 17 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 10 14 2 0 0 0 0 10 28 1 0 0 0 0 11 15 2 0 0 0 0 11 29 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 6620 > 0.6 > 1 5 3 7 9 11 4 2 6 10 8 > 25 1 -0.53 10 -0.15 11 -0.15 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 0.08 17 0.08 18 0.14 19 0.14 2 -0.53 26 0.15 27 0.15 28 0.15 29 0.15 3 0.29 30 0.15 31 0.15 38 0.45 39 0.45 4 -0.14 5 -0.14 8 -0.15 9 -0.15 > 2 > 5 1 1 donor 1 2 donor 3 3 6 7 hydrophobe 6 4 8 10 12 14 16 rings 6 5 9 11 13 15 17 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 000019DC00000001 > 70.4286 > 25.371 > 10366900 7 15791731905673757880 10498660 4 17775278348956793609 10618630 7 8718834192931443144 11046707 91 8574441927909537388 11582403 64 14782871692142333159 11640471 11 18410570686616587300 12403259 327 15574713569169929681 12633257 1 15719391741485156984 12670546 177 15626212554878961533 12788726 201 18049428542080387834 12892183 10 15647323096443265097 13583140 156 16515399702994540569 13764800 53 18339937016087586875 14123260 362 18412268358345179344 14178342 30 13407075881907482609 14739800 52 17771599490925786952 14787075 74 18338803428975300403 15342168 16 18186809079943989309 15534591 1 18271817829755830643 15653759 3 15140676964537669460 15775835 57 18410565193353480676 15906896 17 18191865836683523282 16945 1 17917988412580083827 17357990 137 18409172108232199212 1741750 31 18339647844761362706 17804303 29 13407074747824885603 1813 80 17762338007510305962 18186145 218 18335989679154728422 18981168 100 18194712369134253990 19433438 38 15841555193145201916 19765921 60 18410567362844936251 20671657 53 12967137098899505730 20715895 44 17685758144059911837 21475661 188 16952518088691241741 21524375 3 18410856559655912643 21713013 43 13901896830575478445 21731228 192 17821446871786621379 23114952 82 15482671316357475016 23184049 59 17822002095373140086 23402539 116 17774989220247848828 23419403 2 12761385741492091031 235170 7 15554443024234454588 23526113 38 14405177357409284823 23557571 272 16988272209460462943 23558518 356 18114178700351743762 23559900 14 17561082523557570334 2838139 119 17558536166276641072 3472631 163 18060133254302320373 4028521 119 17846776312776693801 4340502 62 18114750335514085635 474 4 18335701594365624555 5161694 15 15625956282675404653 5262128 65 16200436900536705440 7364860 26 17630039352270019815 83771 10 9079115583073105114 9981440 41 18129367371478950882 > 379.27 7.52 2.31 1.71 0.24 0.93 0 -5.91 0.02 -0.07 -0.01 0.01 -0.27 -1.28 > 816.865 > 212.2 > 2 5 10 $$$$