70611948 -OEChem-04192419213D 41 42 0 1 0 0 0 0 0999 V2000 4.6622 -2.1861 -0.1315 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 1.7302 0.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 0.6088 -1.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9242 -0.0447 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6306 -1.2115 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3810 1.3081 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1499 -1.0583 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9013 1.4509 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5990 0.2878 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 -0.1931 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 -0.3293 1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7415 -0.1945 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 -0.4675 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 -0.4664 1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 -0.3316 -0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 -0.6173 0.3137 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3192 -1.8601 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5427 0.6243 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8575 2.9504 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2425 -0.0709 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 -1.2732 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 -2.1634 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9214 2.1298 0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0514 1.4209 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4926 -1.1544 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6203 -1.8693 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1977 2.3950 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2295 1.4989 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3822 0.3254 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6845 0.3892 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 -0.3304 2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 -0.0895 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2317 -0.5716 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 -0.3280 -1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 -0.7167 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 -1.7121 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7005 -2.7278 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9031 -2.9775 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 3.7475 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5239 3.1996 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9477 2.8649 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 38 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 15 2 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > 70611948 > 0.8 > 1 28 44 17 47 4 46 33 21 40 18 15 36 45 22 34 35 12 11 37 16 42 5 9 30 41 24 3 43 39 6 20 38 26 19 27 10 14 8 29 13 23 7 32 31 25 2 > 19 1 -0.68 10 -0.14 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.2 17 0.28 18 0.66 19 0.28 2 -0.43 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 38 0.4 4 0.14 > 6.2 > 5 1 1 acceptor 1 1 donor 1 3 acceptor 6 10 11 12 13 14 15 rings 6 4 5 6 7 8 9 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 043573EC00000001 > 38.0822 > 25.373 > 10595046 47 18342174509686708925 11089746 13 18040707039780563313 11287383 113 18411136961339029923 11405975 8 18410013200056940627 11543360 7 18341894125484063355 12107183 9 17546164104361715283 12236239 1 17894909608316495423 12553582 1 15339123450580260843 12596602 18 14057009342294566277 12616999 72 16773805813474042684 12730499 353 18336556018159041290 13167823 11 18412823573484779687 13583140 156 18339932617956640483 13675066 3 17821737126208864465 13760787 5 17418100922747137843 14115302 16 17418087711575577742 14366163 111 18407757036709411289 14528608 73 18339924912869655757 15239154 128 18411136944032729017 15788980 27 18341333314577459539 15961568 22 18041278871774729172 16752209 62 15985115075950688258 17349148 13 16271932596940862151 17834072 33 18411980278104270103 17844677 252 18412550886121582001 17959699 21 18408321090533062385 18186145 218 17676203550425969514 18222031 100 15123507017102643739 19026448 4 18334862727070582163 19784866 240 17987805081946675142 200 152 18130786724535506403 20645477 70 18341897350999702238 21452121 103 18409158935768274488 22289505 5 18408886218182570084 22854114 59 16877941633514101797 23402539 116 18270676464283561453 23522609 53 17631473296717870625 23536379 177 18411136892440308979 23559900 14 18341890766740770098 29717793 49 18271239435463951615 3004659 81 18130786720383165222 34797466 226 18130796710672073549 4072396 5 14562795673613469137 4214541 1 18340205194272465895 474 4 17676773174753528197 495365 180 18113052736251727218 4990 188 18261394403600450395 5104073 3 18333452036725283153 5281201 14 18411138013168200060 542803 24 18412262822870579221 633830 44 17894348869448532643 67856867 119 18341886420560589448 7495541 125 17632569483423481643 77779 3 18411981364762592343 90127 26 18259990353511850617 9971528 1 17894351072745455684 > 373.4 11.78 2.03 1.11 6.36 0.96 -0.27 1.52 2.86 -2.64 0.11 -0.18 -0.11 0.17 > 770.381 > 212.9 > 2 5 10 $$$$