59895582 -OEChem-04242408463D 49 51 0 0 0 0 0 0 0999 V2000 0.7045 -2.2498 0.3372 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 -0.6594 -0.4851 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.2586 -0.6504 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5048 0.5232 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2142 -0.2318 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4827 0.8842 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9014 -0.6258 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1697 0.4901 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8792 -0.2649 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9132 0.9469 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3117 -0.6196 -1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 1.6939 2.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5935 -1.4358 -2.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 0.8789 1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5784 -0.1576 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7863 0.6900 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0067 0.1541 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 -2.0280 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7095 -1.5563 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.2061 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7355 1.9947 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1670 0.9382 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 -3.4176 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8984 2.7631 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1123 2.2368 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0312 2.0165 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6686 0.4195 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1824 0.7431 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0166 -1.2917 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9892 -1.1448 -2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8431 0.2716 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7201 2.2712 2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 2.4527 2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8774 1.0422 3.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9425 -0.9158 -3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5318 -1.6122 -2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0712 -2.4193 -2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 0.9842 2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 0.1092 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 1.8234 1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4265 -1.5693 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0809 -1.5444 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 2.4280 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1265 0.5467 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 -3.5261 2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1674 -3.6717 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 -4.1468 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8549 3.7746 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0161 2.8362 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 41 1 0 0 0 0 3 15 2 3 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 59895582 > 0.6 > 6 11 3 12 1 9 7 10 2 5 4 8 > 31 1 -0.57 10 0.14 11 0.14 12 0.14 13 0.14 14 0.14 15 0.36 16 0.09 17 0.03 18 -0.12 19 0.56 2 -0.46 20 -0.18 21 -0.15 22 -0.15 23 0.14 24 -0.15 25 -0.15 3 -0.49 4 -0.14 41 0.4 42 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.14 6 -0.14 7 -0.14 8 -0.14 9 0.1 > 2 > 6 1 1 acceptor 1 2 donor 1 3 acceptor 6 15 16 17 18 19 20 rings 6 16 17 21 22 24 25 rings 6 4 5 6 7 8 9 rings > 25 > 0 > 0 > 0 > 1 > 0 > 1 > 24 > 0391EF1E00000006 > 111.1079 > 30.475 > 10411042 1 17829321394573490698 10906281 52 17559973030737262745 11049842 53 16843337682973790647 11640471 11 18271820020194341912 12107183 9 17834959663717986449 12236239 1 18273212001830606495 12390115 104 17900841636657170068 12403259 415 17022901233450578183 12596602 18 18411985775810277475 12616971 3 18412259510823280511 12644460 14 18114177523972906682 12788726 201 17914605296922309391 13009979 54 17914894232530999866 13140716 1 18115590491083155866 13533116 47 18187088299925680475 13583140 156 18336275625593275593 13631057 29 18122621923393009383 14386348 63 16660647332043651659 14739800 52 17702928332302386600 15842332 3 18272644632319304038 16752209 62 17346595279356894287 17138139 8 17911777369973836575 17818456 19 17557990545739837298 1813 80 18051699833004022230 18681886 176 17203325658888969508 19377110 9 18272097101941696763 20157964 124 18333450932855461689 20511986 3 18201427099625091940 20645477 70 17967802830680122550 20715895 44 17622449342374253713 21033648 144 18259983807554475670 21033648 29 16805035216299038645 21033650 10 17131294409895287144 21065201 7 16487255465019075503 21792961 116 13758090614732772684 22122407 14 18263937544590498449 23557571 272 15769775766589758721 23559900 14 15285918001324022274 25147074 1 18272645740515675479 335352 9 18261672662875290710 341906 21 17203605947895206345 34797466 226 15769211777312611744 3633792 109 18336250264038200807 38570 142 18267047066531438868 4098825 35 18260817178262193805 4340502 62 18113913666899322979 474 4 18335703879499157536 5104073 3 18114739460219016578 6034566 193 17535203459697584716 633830 44 18339656623964543060 8272917 22 18334859407429984446 > 498.66 12.73 2.69 1.74 4.08 0.87 0.11 -4.37 -0.87 -4.22 0.44 2.25 -0.04 -3.63 > 1088.974 > 275.4 > 2 5 10 $$$$