5315773 -OEChem-04252421063D 42 44 0 0 0 0 0 0 0999 V2000 -0.1266 -0.8731 -0.1451 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 2.6625 -0.3578 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6441 -0.6410 -0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2340 1.6891 -0.2129 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8833 2.7999 -0.3116 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3248 -3.0681 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1673 -0.6978 -0.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 -0.3125 2.1524 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 0.4607 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 -0.7644 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6285 0.2876 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1148 1.5296 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3587 1.6956 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 0.0294 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5504 0.5105 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2252 -1.9499 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2803 -0.6766 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6193 -1.9045 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 -0.0212 0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7442 -0.1637 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1626 -0.2647 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 -0.4071 -1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 -0.4577 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 3.1581 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2708 -0.5602 1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5831 -2.0605 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 -2.9075 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2786 0.1171 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 -0.1273 -2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6285 -0.5561 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 2.4401 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8049 2.4542 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 3.4339 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 4.0653 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 -2.8579 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9926 -1.4146 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0003 0.3740 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3540 -0.5751 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -0.4503 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2294 -2.6099 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2134 -2.5365 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6761 -2.0849 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 4 31 1 0 0 0 0 5 13 2 0 0 0 0 6 18 1 0 0 0 0 6 35 1 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 8 21 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 20 29 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 5315773 > 0.8 > 1 8 5 6 7 3 4 2 > 33 1 -0.16 10 0.08 11 0.05 12 0.09 13 0.47 14 0.03 15 0.08 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.28 25 0.28 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.45 35 0.45 39 0.45 4 -0.53 5 -0.57 6 -0.53 7 -0.36 8 -0.53 9 0.09 > 4 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 6 1 9 10 11 12 13 rings 6 14 19 20 21 22 23 rings 6 9 10 15 16 17 18 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 36 > 00511CBD00000001 > 106.6954 > 55.856 > 10319926 262 18198325300730734154 11405975 8 18269278027221748035 11524674 6 17060616681254407910 12166972 35 17822016406483797716 12236239 1 17676773089518424228 12516196 113 18343021107949420304 12553582 1 18335692858402235339 12633257 1 18341059600833252739 12788726 201 18187925028147804713 13140716 1 18267585883005302507 13288520 33 18409450284674111135 13402501 40 18201443545323939574 13782708 43 17775564209301017734 13862211 1 18410293627446804695 13911987 19 14418434148232059798 14386348 63 18060421296436371086 14420673 8 18411704261825705955 14790565 3 17691976960003720185 15042514 8 18338237050867836852 15131766 46 15122074430718957040 17349148 13 17603303730966475026 17492 89 18051413173885708151 17804303 29 18410855473329938661 1813 80 17313652867027290605 18681886 176 18261112972622731166 19141452 34 17917992814890050671 200 152 16588020199762283588 20028762 73 18129660936926224167 21033648 29 17131538475390364867 21267235 1 18334583451423042955 2297311 6 18412549777993451206 23366157 5 17898288561297783092 23402539 116 18411696565159422222 23522609 53 18120127006686664685 23557571 272 18272373014898971828 23559900 14 18339073916903454081 23569914 152 12473635590129556819 3004659 81 18040154015892305950 335352 9 18410012152870637679 3411729 13 18124591140323685040 34797466 226 18202294615412218132 350125 39 18409173216777464381 5104073 3 18196943386497759651 559249 180 18260547775483834543 57527293 21 17845068810606602082 59755656 215 18338517426644507158 6823239 73 18342734144157766056 7495541 125 18202844362324655184 7970288 3 18337670931318988390 8863177 126 17679317514213278475 9709674 26 18048598411201401507 > 488.11 13.89 2.69 1.1 4.42 1.24 0.27 -8.85 2.05 -1.46 0.1 1.23 0.02 0.52 > 1074.844 > 263 > 2 5 10 $$$$