6538533 -OEChem-04162405553D 40 42 0 0 0 0 0 0 0999 V2000 -2.2554 3.1405 0.2925 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2864 -0.3692 0.6427 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 -1.7858 -0.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 1.6728 -0.1398 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5252 0.4584 -0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1540 2.1478 -0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -0.1348 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2633 -0.7776 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9052 0.0373 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5727 -0.5874 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8194 -1.0565 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 -0.6091 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 1.8395 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0520 -0.6507 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2348 1.2893 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3084 -0.3963 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5546 -0.2355 1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5546 -0.0863 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5554 -0.7716 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8885 -0.6427 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8885 -0.4934 -1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -0.6247 2.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6131 -0.1570 -1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9819 -1.2069 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5734 -2.1160 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7797 -0.7266 -2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 -0.1385 2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0419 0.1282 -2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 3.1381 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3977 -0.8550 2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3978 -0.5885 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2602 0.3044 2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0977 -1.4617 2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.7265 3.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9981 0.8300 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3393 -0.9110 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5369 -0.1999 -2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2074 -1.7646 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2090 -1.8691 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6415 -0.3350 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 10 2 0 0 0 0 4 15 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 11 25 1 0 0 0 0 12 22 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 18 21 2 0 0 0 0 18 28 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 6538533 > 0.6 > 2 1 > 31 1 -0.38 10 0.62 11 -0.1 12 -0.04 13 0.5 14 -0.15 15 0.62 16 -0.04 17 -0.15 18 -0.15 19 -0.14 2 -0.28 20 -0.15 21 -0.15 22 0.18 23 0.18 24 0.14 25 0.15 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.03 8 -0.05 9 0.12 > 2.4 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 2 8 12 14 16 rings 6 5 6 7 10 13 15 rings 6 9 17 18 19 20 21 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0063C52500000002 > 87.0138 > 40.598 > 10366900 7 18408042905200295850 10595046 47 16226045582809284143 10670039 82 18336273332407579420 11089746 13 12035450562126576878 11796584 16 16950000327095696603 11963148 33 18410569608612867470 12107183 9 15723579600918163536 12166972 35 17632861948820563689 12236239 1 17749108859919226894 12403259 415 17560794403791803352 12516196 113 18343020008015857881 12553582 1 18412256242237097735 12788726 201 18334295331678238840 13140716 1 18267019642511249362 13583140 156 16515980236554575680 13668630 136 18412267259292773583 13685833 64 18408888468903415635 13782708 43 17774444872193965118 13862211 1 18410572885729890415 15131766 46 14547299229492968354 15183329 4 15574708075975011403 16087824 20 18196093245510585737 16752209 62 18337667521161356288 17349148 13 18407758131767653617 1813 80 18201169792708762261 18222031 100 18341889701388030658 200 152 18335416859777644583 20028762 73 18130785715677784503 21033648 29 17488729091549958408 21150785 3 17458347471865806407 21236236 1 18340492153611612365 21267235 1 18341620329924676279 21641784 216 18114478768241522092 2297311 6 18202009802264625668 23402539 116 18342737399505254933 23522609 53 18054824799310418112 23536379 177 15719388421543710143 23557571 272 18060424573111471396 23559900 14 16588589820079509837 23569943 247 17700711570289817166 249057 3 18341044208346028895 2747138 104 18341337776605245603 283562 15 18339084778949326145 3004659 81 18260547852856432517 314173 85 18344144787163154641 335352 9 18410855474136657783 3411729 13 18195799898663481584 34797466 226 17774730840070308148 350125 39 18411423886281683585 351380 3 18410854364975051807 4073 2 13984672459665584320 4340502 62 16515683368995481114 465052 167 18409171034116290095 5104073 3 18198900306393598354 59755656 215 17703794678239370127 7495541 125 17676208004306977662 8863177 126 17897455110742198883 9663363 56 18412257342028137917 > 470.19 15.03 1.96 1.36 0.33 2.02 -0.49 -6.64 2.02 1.44 -0.1 -1.09 -0.33 -0.27 > 1016.981 > 260.7 > 2 5 10 $$$$