49790970 -OEChem-05032421173D 45 47 0 1 0 0 0 0 0999 V2000 0.0335 1.5022 -2.7563 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 -3.5089 -0.6348 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0534 -2.1523 -1.3388 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1509 -2.9522 0.6747 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 0.6583 0.8063 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0564 4.1714 1.1286 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2877 1.8099 -0.2098 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0485 0.6717 -1.3966 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1104 -0.3123 -0.9179 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7559 3.0163 0.5498 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1602 2.0102 1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 0.8570 1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 2.3778 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3296 -0.3073 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3590 0.9427 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4755 -1.3001 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2698 2.3087 -1.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 -1.3858 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1132 -0.1359 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 1.3175 -1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2815 -2.4521 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0055 0.3639 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2598 -0.7844 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2658 -1.4404 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3875 -0.5941 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3994 -1.9061 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5210 -1.0599 1.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5269 -1.7158 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 3.3980 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 1.6324 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 2.5365 2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 -0.3955 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8675 1.8452 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 4.5973 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 4.8841 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1588 2.6793 -2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5676 -2.2841 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1970 -0.0594 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2847 0.3729 -2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0896 -0.4884 -1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1790 -1.5952 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6547 -0.0970 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1826 -2.4169 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6218 -0.9125 2.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4095 -2.0784 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 5 22 2 0 0 0 0 6 10 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 13 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 8 39 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 49790970 > 1 > 1 73 33 50 17 52 55 59 72 6 8 69 65 63 56 58 14 37 44 53 30 22 54 36 49 64 12 51 26 71 31 10 42 16 47 67 11 9 7 48 38 68 43 27 39 24 61 75 45 23 60 28 70 35 34 41 5 18 62 66 32 4 46 57 40 29 19 25 3 2 15 13 21 20 74 > 42 1 -0.08 10 0.45 11 0.14 12 -0.14 13 0.05 14 -0.15 15 -0.15 16 -0.14 17 -0.11 18 -0.15 19 -0.15 2 -0.34 20 0.44 21 1.16 22 0.69 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.34 32 0.15 33 0.15 34 0.36 35 0.36 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.34 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.99 7 -0.57 8 -0.49 9 -0.55 > 8 > 8 1 5 acceptor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 5 1 7 13 17 20 rings 6 12 14 15 16 18 19 rings 6 23 24 25 26 27 28 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 02F7BFFA00000001 > 56.7728 > 40.64 > 10076449 9 18412550886559698374 10316853 100 18040715926342796947 10319688 140 18335985358982144068 10692045 39 16415489228878216231 10864689 126 17967524645975915523 10883706 89 17988092093394147649 10904742 38 10666104500476974942 10939801 23 15266770130896089202 10951579 204 17024562561935942141 11200772 71 11747230103756141081 11399939 17 17915738884535281767 11505856 67 15085807340647411813 117089 54 18268434529789047150 11954058 11 18410294739479266109 12013929 27 17977399244384395838 12104220 4 12966544479481822394 12522641 68 15799651924273793853 12623949 98 18272375231054838646 12633257 1 14979659018721011840 12661589 4 17315087777531656507 12778500 126 17846786225814317305 13533116 47 18339360885354320169 13673619 4 18335700524739413364 13782708 43 18261665995899591787 13911852 28 18341608179193079479 14123256 34 18113340808319355039 14251740 57 18187646968149894851 14251764 30 18410573942518575114 14289278 72 16056605378160739692 15238133 3 13398617390879406306 15320295 40 15574432125386359116 15350500 185 12252480989744910262 15510800 12 18186798080490663386 16989378 47 17095251336442123743 17492 54 14707216495857198948 193927 3 17967248719932939749 20505436 4 17057519537751903556 20578428 11 15720243953438624925 21304303 282 10303224916450067012 21344244 246 17967544480524798220 21682296 61 18334575755263739155 22864921 267 18409738374517727467 22864921 47 17416395679962836727 23559900 14 16951128508094078125 3737641 26 18198060275162632302 3886686 26 17268371435279445955 393628 179 11098153192370581790 437815 12 18408042896768499531 46194498 28 17749383818945649676 4756326 101 9984825514313092166 563151 74 17914886780214121920 57816373 69 18337109090094078015 58260988 114 17841719504782889066 6823239 73 16733260265817644033 7918774 8 18113337496603891383 86090 222 18113613512609000731 > 532.46 18.79 3.81 1.89 28.42 0.36 0.63 -21.38 -4.04 -6.38 0.17 0.25 0.99 1.85 > 1131.017 > 300.7 > 2 5 10 $$$$