70229851 -OEChem-04252410263D 63 65 0 1 0 0 0 0 0999 V2000 4.5644 -1.7828 0.2221 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3358 -2.8922 1.9336 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 -3.6060 -0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2923 1.9321 -2.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9374 -2.0739 -1.2021 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4939 0.8836 0.5830 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7438 2.4114 -1.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7971 -2.5727 0.1395 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7608 -3.7015 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6603 -3.1920 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 -2.9377 1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 -2.9733 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 -3.0831 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2845 -2.2460 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 -0.8668 -1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0363 0.0057 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 -2.4647 1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 -2.5002 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9743 -0.9801 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 -0.5593 -2.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 0.0298 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8483 2.0798 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6236 0.4965 1.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6006 1.3298 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 2.8525 1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6601 1.8790 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 4.0423 0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4779 1.0162 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8376 3.2589 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 3.5748 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5838 4.4175 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4733 1.5332 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8330 3.7760 0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6509 2.9131 1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4756 -1.7719 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -4.3906 -0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 -4.3214 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -2.6745 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7832 -3.1011 2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -3.1746 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8886 -0.5490 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4318 0.5644 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1026 -2.2665 2.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1439 -2.3714 -1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 -1.6340 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1356 -0.4140 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 -1.4577 -3.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5907 -0.1997 -3.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8338 0.1693 -3.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9576 -0.1685 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1540 -0.4575 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 0.3553 2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 1.2331 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2114 -3.2206 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 2.6007 2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3093 4.6766 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3799 -0.0636 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2068 3.9463 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0397 3.8218 -2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 5.3403 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1132 0.8615 1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9708 4.8504 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4264 3.3157 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 54 1 0 0 0 0 3 13 2 0 0 0 0 4 24 2 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 38 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 22 1 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 11 39 1 0 0 0 0 12 18 2 0 0 0 0 12 40 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 3 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 31 2 0 0 0 0 27 56 1 0 0 0 0 28 32 1 0 0 0 0 28 57 1 0 0 0 0 29 33 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 34 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > 70229851 > 1.4 > 1 41 76 12 84 105 59 71 55 107 98 95 23 96 38 89 102 22 75 3 72 112 110 106 100 83 43 97 54 40 53 34 35 32 58 78 37 51 21 67 50 101 61 56 48 65 87 8 70 44 99 28 109 69 79 86 36 108 82 64 94 33 111 62 24 13 73 90 66 46 18 9 93 49 103 80 19 29 16 104 77 92 42 25 6 5 20 31 91 27 74 45 2 57 7 39 60 52 10 88 15 85 81 11 14 47 30 26 17 68 63 4 > 50 1 -0.36 10 -0.14 11 -0.15 12 -0.15 13 0.66 14 0.08 15 -0.04 16 0.37 17 -0.15 18 -0.15 19 0.28 2 -0.65 20 0.14 21 -0.14 22 0.41 23 0.37 24 0.47 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.16 31 -0.15 32 -0.15 33 -0.15 34 -0.15 38 0.4 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 5 -0.87 50 0.15 54 0.5 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.62 8 0.43 9 0.14 > 12 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 7 acceptor 3 2 3 13 anion 6 10 11 12 14 17 18 rings 6 26 28 29 32 33 34 rings 6 7 22 25 27 30 31 rings > 34 > 1 > 0 > 0 > 1 > 0 > 1 > 5 > 042F9F5B00000001 > 116.018 > 60.956 > 11059048 146 18338793541333181484 11070050 100 17023184877697237666 11479125 193 18339368564297299992 11973864 155 18190478236304226172 12925494 130 18411416228465361885 13885169 86 18340770343175426321 14251764 38 18264201590599782510 15320291 9 18049993686930850468 15338160 23 18408609154401276051 16112460 7 18198627631377894776 16708801 149 18265595758095124512 19302320 297 18338237046846975194 19309040 13 18060135423107220790 20691028 202 18341892931783985161 21458453 9 17968396588723881817 23398203 216 18408605876860973573 241686 156 18408884044465433644 394071 54 18198905807925204109 4173938 77 18125729980444153173 508180 173 18338815472290250066 5223283 242 17842018601715809094 5951187 136 18201447926353481972 6176135 31 18409726261956098144 > 661.28 17.28 7.09 1.89 5.67 1.91 0.51 18.26 -4.81 -0.76 -1.1 0.77 0.02 -1.11 > 1401.938 > 366.6 > 2 5 10 $$$$