5284592 -OEChem-03282409483D 63 65 0 1 0 0 0 0 0999 V2000 -1.4225 -0.3203 -2.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1989 1.1389 2.7867 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7808 -0.2158 2.7113 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 0.3127 -0.8245 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5893 0.4371 0.4797 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5261 0.6075 -2.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6782 1.1844 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4335 -0.0415 1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 -0.2864 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5542 0.7534 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 -0.6099 -0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 0.6972 1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3058 0.3503 -3.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9631 2.0375 -2.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4722 -0.6007 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 -2.3205 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2014 -1.6122 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4404 -1.2842 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 -1.2631 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 -1.5426 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9147 -2.6458 -1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4445 -3.7168 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9819 -0.1597 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1892 0.5526 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4471 1.9410 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6551 2.6070 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8978 4.0000 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7371 -0.7375 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 1.4975 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2766 1.1208 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3982 2.2366 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9551 0.1582 2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 -1.1161 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9812 -0.2397 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3798 1.4617 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6367 0.3928 -4.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7423 -0.6551 -3.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1063 1.0787 -3.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 2.2665 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3244 2.1609 -3.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7577 2.7880 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 -1.5254 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 -1.4938 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5509 -1.4234 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -2.1481 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 -1.7491 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 -3.3322 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8965 -3.1331 -1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 -3.6215 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 -4.3240 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 -4.2754 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1633 -0.2522 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 0.4765 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 -0.5221 3.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0816 -0.0707 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0299 0.6444 1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6165 1.8553 -1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5578 2.5674 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4962 2.6782 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5503 1.9942 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7661 4.4571 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0906 3.9623 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0324 4.6480 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 12 2 0 0 0 0 3 15 1 0 0 0 0 3 54 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 29 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 18 2 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 M END > 5284592 > 0.8 > 2 14 26 8 1 42 49 37 43 20 4 46 55 50 41 36 47 52 45 9 21 51 44 7 34 48 24 10 15 33 28 54 40 31 23 16 27 25 30 3 5 18 32 17 6 38 11 29 39 35 12 53 19 22 13 > 18 1 -0.36 10 0.06 11 0.08 12 0.45 15 0.08 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.57 3 -0.53 42 0.15 43 0.15 5 0.14 54 0.45 6 0.28 8 0.06 9 -0.14 > 7 > 11 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 donor 3 16 20 23 hydrophobe 3 16 21 22 hydrophobe 3 24 25 26 hydrophobe 3 6 13 14 hydrophobe 6 1 4 5 6 9 11 rings 6 4 5 7 8 10 12 rings 6 9 11 15 17 18 19 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 9 > 0050A2F000000002 > 79.7686 > 56.269 > 10074138 170 17096653304062182594 10319926 262 16226318228071459250 10369192 42 18265623250354924568 10906281 52 16126989400206969051 10930396 42 16661476475697019953 11112241 14 18260259750745392093 11273773 42 17988926725287700116 11578080 2 18410022051958560378 12236239 1 17346030052912966082 12403259 415 17822011956845184246 12523318 42 15936404537755752957 12616971 3 17845647032899628114 12633257 1 15574707041642117892 12839892 36 15068621552480330371 13140716 1 15865792865959240651 13383665 225 15912226222197387705 14178342 30 15503214458329945759 14251757 5 15482667974941314953 14251764 75 18339363097621381488 14790565 3 15553609470478193467 14840074 17 17847066566740709761 15021287 119 17841997685150924834 15131766 46 18272079517818773777 15188451 53 14273732984139089664 15342168 16 18272093799006441398 15475509 8 13830141589371152771 15685185 35 18057045933432130752 17349148 13 13623825885955846259 18393751 57 18040999600241970994 20691028 202 18196656426912005128 20771845 171 16987444097111449021 21033648 29 17603580803169197196 21307412 95 12175629494154011252 21401589 2 18042114509691538752 22122407 14 18197220252516184049 22182313 1 17531810143032681207 22849339 104 15123215667933102557 23557571 272 16951137153045905071 23559900 14 16372693916990592930 23569914 2 17535707916027925500 23929065 36 16298373644508467973 2748736 6 18199177568467002872 2838139 119 18337660971953609868 38570 142 17988375827328451084 3882209 13 16957060501785404219 392239 28 17023191504684256861 42767 28 14763805117245768020 474 4 18342454842503085082 5104073 3 16951684675476578713 56638632 10 18268147746063959844 6034566 193 18270680990994397316 633830 44 17987801778652724295 6608658 132 17131563773038363392 7399639 24 18041001713012887650 > 538.04 14.04 3.31 2.56 14.49 0.2 -0.53 15.19 3.98 8.42 -0.26 -4.41 0.4 1.08 > 1120.348 > 306.5 > 2 5 10 $$$$