60503528 -OEChem-04232402123D 52 54 0 0 0 0 0 0 0999 V2000 -2.6736 -2.3266 1.1856 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2821 0.1451 -2.0757 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7661 0.8114 1.7247 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 -1.0429 0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 0.5430 -1.0225 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 -0.9388 -0.3515 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 1.6115 -0.5045 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7668 -0.3767 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 1.1427 -1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 -1.4873 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 0.0662 -1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7811 1.5831 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6980 -1.4367 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 1.0142 -1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0172 -0.8677 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5027 0.2343 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7875 -1.4455 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5558 1.2740 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7586 0.7587 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0435 -0.9213 -1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5291 0.1809 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9757 0.1272 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4189 2.1844 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9271 -0.0062 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8392 -1.3443 1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 2.4505 2.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8400 -1.9331 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7513 -0.8434 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 0.1633 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 1.7593 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5602 1.7990 -2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -2.1145 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 -2.1342 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6088 0.5384 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4462 -0.4647 -2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6146 2.4157 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 1.9967 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9402 2.3188 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4195 -2.3046 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1428 2.1667 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7317 1.0167 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1546 1.6111 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6435 -1.3714 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5079 0.5878 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3114 2.4328 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2080 2.8100 1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6009 0.7631 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4298 -1.8200 2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2116 2.2791 3.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 1.7669 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 3.4811 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4099 -2.9237 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 16 1 0 0 0 0 3 23 1 0 0 0 0 4 22 1 0 0 0 0 4 27 1 0 0 0 0 5 8 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 14 1 0 0 0 0 7 18 1 0 0 0 0 7 38 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 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 60503528 > 1 > 1 79 69 62 43 60 10 85 101 83 99 16 112 92 35 86 76 97 56 52 105 57 88 103 102 41 81 80 111 74 94 50 107 9 96 21 93 36 78 47 100 24 54 109 48 66 87 72 38 31 59 49 11 19 108 70 63 28 110 71 39 44 26 67 2 42 40 34 98 3 75 84 90 106 14 64 89 15 113 82 61 12 23 29 53 37 51 17 73 6 45 91 8 46 22 77 58 20 68 33 27 104 114 65 18 4 7 30 25 95 32 5 55 13 > 34 1 -0.57 10 0.3 11 0.3 12 0.33 13 0.54 14 0.57 15 0.09 16 0.08 17 -0.15 18 0.48 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.04 23 0.28 24 -0.15 25 -0.15 27 -0.01 3 -0.36 38 0.37 39 0.15 4 -0.28 42 0.15 43 0.15 44 0.15 47 0.15 48 0.15 5 -0.81 52 0.15 6 -0.66 7 -0.73 8 0.27 9 0.27 > 10.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 4 22 24 25 27 rings 6 15 16 17 19 20 21 rings 6 5 6 8 9 10 11 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 039B35E800000001 > 58.2399 > 45.672 > 10 15 16702295780943648920 11089746 13 18412825819620449469 12166972 35 18262801912366494389 12236239 1 18408885161298432895 12422481 6 18263369088409076438 13533116 47 18259701216709200564 13782708 43 15719972331174822633 13914758 101 18260545594036223373 14251758 9 17385725802788165254 14251764 18 18410572903711385660 14347424 109 18335132112500428824 14444916 359 14273459141936988681 14466204 15 18131356284628303760 14784336 7 18267858552766709379 15183329 4 18335143098493742934 15419008 47 16272207487769528440 17857418 61 18334013891477808996 19489759 90 17989212559692554845 20567600 234 16272203128820788200 21033648 29 16415490328268511073 21150785 3 10663815290959388693 21682296 61 17749667381682452634 2303208 19 15502380045094908272 23035841 295 12107783016743814820 23559900 14 17968371376643491469 23569917 315 18114184176815127259 3633792 109 18260820459295415159 4073 2 17387136566938803426 4280585 95 17274531140411078797 5104073 3 18262245541869999256 513202 73 17458344079016099060 5265222 85 12757444859494230185 59755656 215 15791720885072577962 6299153 45 18262799562296411112 6371009 1 18272371975000233201 9965369 4 18408603656109219049 9981440 41 18271822198360362035 > 517.23 19.12 2.17 1.77 18.23 0.42 0.22 -3.66 3.72 -0.67 0.95 0.3 0.56 -2.9 > 1086.363 > 291.4 > 2 5 10 $$$$