53586828 -OEChem-04192405593D 53 54 0 1 0 0 0 0 0999 V2000 2.0064 -2.5023 -0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1824 -1.6902 0.6155 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 2.6000 -0.5352 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5497 1.0217 0.1878 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0386 0.1641 0.7506 N 0 0 1 0 0 0 0 0 0 0 0 0 3.0365 -0.6589 -1.1537 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0475 1.3356 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6277 1.6915 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1668 -1.1270 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 0.7296 -1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 -1.3213 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0699 0.2730 1.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -1.3320 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8538 1.5043 2.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7059 -0.5880 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 -1.2700 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 -0.6696 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 0.6966 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8665 -1.4677 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1319 -0.8997 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2287 1.2646 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 0.4664 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9113 -3.0760 0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 3.3436 -0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8909 1.5116 1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7165 1.1835 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 2.2401 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6481 2.6932 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9662 1.7587 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2150 -1.3312 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 -1.9074 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 1.0431 -1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 0.7763 -2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 -0.9462 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1856 -2.3950 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0783 0.2951 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0151 -0.6049 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2237 2.4244 2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7998 1.6365 2.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 1.3898 3.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 0.4747 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 -2.3446 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1105 1.2867 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6697 -2.5232 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8580 -3.5515 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2206 -3.2352 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5721 -3.5600 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 4.3860 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8353 3.0191 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 3.3323 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9033 1.9223 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2041 2.3077 1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8751 0.7010 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 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 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 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 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > 53586828 > 1 > 15 80 20 6 56 29 23 30 5 37 70 77 69 85 67 19 57 31 65 36 59 53 51 39 76 38 58 75 10 18 27 22 49 62 52 16 50 72 61 2 8 13 11 78 64 83 63 24 7 32 73 44 81 82 79 55 1 4 47 43 48 60 66 14 21 84 40 3 86 9 35 42 34 12 54 74 46 71 25 26 17 41 68 45 28 33 > 27 1 -0.57 10 0.3 11 0.3 12 0.27 13 0.62 15 -0.14 16 -0.18 17 0.03 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.08 23 0.28 24 0.28 25 0.28 3 -0.36 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.81 6 -0.66 7 0.27 9 0.27 > 8.4 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 6 17 18 19 20 21 22 rings 7 5 6 7 8 9 10 11 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0331AB8C0000000F > 95.4683 > 35.531 > 10 15 18186806880609665880 10319926 262 18408321064910899586 11595378 159 17531240608810018180 12107183 9 17466219730360398154 12403259 118 18335420187860438558 12403259 415 18131069342632601990 12596602 18 17458337585341798648 12616971 3 17313394439176906023 12633257 1 17095241419647440802 12925494 130 18049721811306156157 13668630 136 13045948996951046953 13914758 101 16009012991909984599 14251764 18 17748825250728684166 15188451 53 17749380528926834419 17349148 13 17095533910687816791 19377110 9 18113902671435086867 21033648 29 18272643572379825122 21150785 3 15195560213357856413 21792934 111 18189056413561762209 21859007 373 17170381915308668581 22122407 14 16702029651652979145 23559900 14 18267032660562840262 2916195 48 18060413646957360954 34797466 226 15984829276036830068 3680242 22 18408325458561911720 392239 28 18187653522048670041 465052 167 13840263676711355866 5104073 3 18411705365700879843 960060 61 11959735975725238022 > 481.05 16.54 2.96 1.51 4.59 0.5 0.81 2.18 8.13 -3.2 -0.13 2.5 0.61 1.86 > 986.059 > 278.4 > 2 5 10 $$$$