67447794 -OEChem-04262420503D 56 59 0 1 0 0 0 0 0999 V2000 -1.9060 -3.8081 0.6108 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8366 0.9275 1.9822 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1478 1.0103 -0.9682 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2384 -0.9884 0.0305 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.4799 0.1463 -0.1731 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 3.2348 -0.6079 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 -0.5338 -1.2452 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 -0.7678 1.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4716 -2.2133 -0.2335 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5665 -3.2674 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8003 -2.4940 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3645 -1.0383 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 -2.5590 0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3367 1.0489 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9911 -4.1954 1.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4879 2.2347 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4317 2.1829 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7418 3.4439 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9429 4.5488 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 4.3934 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 0.6277 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 0.1628 -2.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9846 0.7062 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 -0.1448 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0454 -0.2234 -2.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 0.3199 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2422 -0.5640 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5359 -0.3803 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5684 -0.4075 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9524 -0.7879 1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2794 -0.6148 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9185 -2.1433 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2804 -4.0243 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7882 -3.7871 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1590 -2.8389 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6113 -2.6325 -0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0576 -0.7809 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1745 -0.3639 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0426 -2.6192 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -1.7893 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 0.2886 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 -5.1611 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5082 -4.3040 2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -3.4626 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5591 3.5453 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1227 5.5016 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2591 5.2245 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 0.0997 -3.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 1.0517 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 -0.5835 -3.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 0.4252 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4940 -0.8529 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7549 -0.2176 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5961 -0.2673 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6740 -0.9525 2.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0680 -0.6398 2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 5 41 1 0 0 0 0 6 17 1 0 0 0 0 6 20 2 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 7 52 1 0 0 0 0 8 27 1 0 0 0 0 8 30 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 67447794 > 1 > 2 21 17 124 88 41 71 123 118 42 104 79 36 97 57 102 119 23 48 77 92 73 103 75 64 98 62 89 107 109 46 40 110 20 117 58 28 93 56 30 116 59 121 22 51 94 65 120 49 43 32 7 6 70 101 81 45 72 82 52 76 87 105 26 106 66 67 61 33 83 96 19 68 108 74 111 4 90 35 50 112 14 44 85 31 34 24 95 12 122 60 13 115 125 100 25 38 11 53 37 69 55 29 86 8 113 16 1 80 54 63 9 91 114 27 10 3 5 47 78 84 18 15 39 99 > 42 1 -0.56 12 0.27 13 0.28 14 0.54 15 0.28 16 0.09 17 0.39 18 -0.15 19 -0.15 2 -0.57 20 0.16 21 0.08 22 -0.15 23 -0.15 24 0.1 25 -0.15 26 -0.15 27 0.41 28 -0.15 29 -0.15 3 -0.17 30 0.16 31 -0.15 4 -0.55 41 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 -0.6 8 -0.62 9 0.27 > 10 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 1 8 acceptor 5 4 9 10 11 12 rings 6 21 22 23 24 25 26 rings 6 6 16 17 18 19 20 rings 6 8 27 28 29 30 31 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 04052BF200000002 > 100.7044 > 60.947 > 10319926 262 18127691531411885614 10674148 151 15647317638062007463 11456790 92 18262530307657439307 11513181 2 18269274551992936118 12104220 1 18409441488792130910 12166972 35 17896036710308045599 12202916 173 18272365412860255711 12218070 45 16414342558763063279 12788726 201 18336838562218787150 14068700 675 18261105309367353900 14394314 77 18408886209740146641 14659021 117 18411418410287591177 14705955 166 18131063806150927776 14725015 67 18266457788787598031 14844126 61 18336554832869699073 14856354 85 18411705391871233374 15950262 2 14690624745493802233 19611394 137 18272366495550008456 20775438 99 16900720504066491159 21033648 29 16845310340494750575 21315764 119 8574436474124290504 21458453 9 18130785720109297440 22122407 14 14907905907873173593 22393880 68 13262685871664422000 22956985 138 17908135826291037509 23559900 14 18124027099553168711 23569914 152 13265444426527366962 255183 313 18126871312764947321 3383291 50 18336550524954989995 392239 28 18411423907993559376 4280585 95 18411696608489292661 4394409 98 18114173121515630735 49967989 163 18189357791338061510 57035037 87 15338847435419782347 57527452 28 17458345256317185803 613672 6 18271816769379405415 653340 110 18341051805141147750 > 595.45 15.73 5.21 1.77 29.15 2.58 -0.17 -10.51 3.04 -9.64 2.23 1.12 -0.31 -1.61 > 1281.037 > 325.9 > 2 5 10 $$$$