9548711 -OEChem-03292406243D 58 59 0 1 0 0 0 0 0999 V2000 0.7920 0.2142 -0.3807 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0404 -0.2444 0.4659 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4845 -0.4448 0.2861 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3898 0.5008 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6793 1.7630 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 -1.9893 0.4567 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1520 -1.7830 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 2.0297 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 -2.4105 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9711 2.5078 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 -0.1590 -1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8344 -0.0103 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4273 0.1792 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0487 0.1104 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6681 -2.8225 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9868 -0.4747 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3847 -0.0249 0.1032 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5814 1.5024 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7311 -0.6196 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3603 2.1754 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 0.0510 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 -0.0535 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3784 2.0437 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 2.1371 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -2.2909 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0036 -2.0897 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.2045 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0498 2.5702 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 2.3275 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 -3.5028 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 -2.1150 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2095 2.4177 -1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8177 3.5790 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3754 -1.1200 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 -0.1973 -2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 0.5745 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 1.0797 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -0.3866 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0075 0.3403 2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7806 -0.8553 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3115 0.8217 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 -0.9726 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 0.4471 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0435 0.5646 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7326 -3.8844 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 -2.5648 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 -2.7374 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0216 -1.5684 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8275 -0.1383 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1080 -0.4355 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6093 1.7168 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9279 1.9644 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7819 -0.4298 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1236 -0.1841 -2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5809 -1.7042 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9762 1.7127 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6320 3.2342 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 2.1226 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 21 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 M END > 9548711 > 0.8 > 2 7 4 6 3 5 1 > 0 > 5.6 > 6 1 19 hydrophobe 1 20 hydrophobe 3 4 13 14 hydrophobe 4 12 16 17 18 hydrophobe 6 1 2 3 6 7 9 rings 6 1 2 4 5 8 10 rings > 20 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 0091B3A700000002 > 66.7408 > 30.618 > 10366900 7 17967816063347669965 10465860 228 18337959987017380313 10906281 52 18336838584590396252 10948715 1 18341895233438062470 10980938 120 18260823769939837666 11961588 58 13254210853712805426 12011746 2 18334859411714317870 12403260 363 18338510958444162941 12633257 1 18113612387179635160 12644460 14 17968093075626520402 13134695 92 18042679503643373343 13140716 1 18190172580623832352 13583140 156 17096080419770069169 14178342 30 18121765386675643266 14251751 93 18060414742437577535 14466204 15 18336820909987986568 14790565 3 18261685851924239596 15475509 8 18268449961948751220 1601671 61 18260834761035435252 16945 1 18408879664088492598 18186145 218 18411704287690065589 19784866 9 18335702715383887105 20157964 124 18265893546207185197 20739085 24 18191032200673399704 21069387 34 16199612237178188270 21421861 104 17534057476032795752 21501502 16 17975127957585389486 21524375 3 18409448128611162343 23184049 59 18187359965065133516 2334 1 17830454243340759062 23402539 116 18131064939631974461 23419403 2 17317304139079747582 23557571 272 17132399406602520801 23558518 356 17828481710748565938 23559900 14 18341339989415274964 2748010 2 17974834095986365686 2838139 119 16342271736421009680 3060560 45 18409728461063502782 335352 9 18335699455920375646 474 4 18408042901343119593 5104073 3 18187926243592024696 6328613 192 18263369243318803084 633830 44 18411985779619863869 69090 78 18340763848789437191 7832392 63 18337389469458287722 8272917 22 18338518534703292967 83771 10 9583528611405425571 9999458 23 18186802517159860974 > 411.59 8.99 2.75 1.31 7.55 0.35 -0.21 -4.15 0.86 -0.01 0.32 -0.05 0.08 -1.18 > 814.807 > 246.9 > 2 5 10 $$$$