54663955 -OEChem-04262410423D 59 62 0 1 0 0 0 0 0999 V2000 -2.5116 3.7090 -1.3346 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6443 -0.5342 -1.9177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 2.0228 -0.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7795 0.0121 1.4943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6538 -0.3807 1.0169 N 0 0 2 0 0 0 0 0 0 0 0 0 0.4401 1.1303 0.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3893 -0.9448 -0.4325 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7671 1.8504 0.8570 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5735 0.4765 1.5277 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6743 1.5450 -0.3357 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5791 0.4621 0.2460 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3722 2.3405 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 0.0672 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4397 2.7665 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3204 -1.1237 2.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1831 -0.3890 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3756 -1.1350 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 1.0657 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 -2.0257 2.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 -0.2940 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 -1.3078 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7098 -0.5218 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1860 -1.7901 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6477 -3.2107 -1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 -0.3615 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 -0.9039 -1.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 -0.5833 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0762 -1.1256 -2.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2246 -0.9654 -1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0094 0.1491 2.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2681 2.5536 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5744 0.6239 2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0588 1.1645 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3480 0.9174 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 2.8732 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 2.9815 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0125 3.2360 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1298 2.4930 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7995 -0.4452 2.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1038 -1.7694 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0775 -2.0075 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8858 -2.5668 3.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 -1.4894 3.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9339 -2.7893 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1247 -2.3043 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7550 -0.7454 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 4.4761 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2117 -1.7771 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1834 -1.3694 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6250 -3.2418 -1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6331 -3.6399 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2746 -3.8444 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9339 -1.0325 -2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0518 -0.4794 0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1613 -1.4228 -3.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2032 -1.1383 -2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 0.4503 3.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6318 0.9467 1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 -0.8048 2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 47 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 25 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 31 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 14 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 54663955 > 1 > 2 8 19 20 18 16 11 10 1 13 12 21 5 15 17 3 9 6 7 14 4 > 34 1 -0.68 11 0.33 12 0.3 13 -0.03 14 0.28 15 0.27 16 0.57 17 -0.15 18 0.62 2 -0.57 20 -0.01 21 -0.15 22 0.03 23 0.3 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.28 4 -0.36 41 0.15 45 0.15 46 0.37 47 0.4 5 -0.81 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.47 7 -0.73 9 0.41 > 7.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 5 8 9 10 11 rings 5 6 8 9 12 13 rings 6 22 25 26 27 28 29 rings 6 6 13 17 18 20 21 rings > 30 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 03421B1300000002 > 89.5975 > 56.292 > 11135609 12 17917423293372805183 117089 54 17914333739405159991 12596602 18 16415483756926610171 13103583 49 13614234923573297967 13383661 66 17988091092251082447 13782708 43 17916315940195232062 14294032 229 17970916544790096373 14950920 106 15697725817894746098 15064981 113 17676760964605059254 15183329 4 16008746888526202386 15461852 350 18412263918472608734 15880784 105 17275110517860351506 17349148 13 18187368692902928752 19784866 240 17846785135108836343 19958102 18 17530965752610324834 20511986 3 16515968176966962162 20775438 99 17477741934184909351 21033648 144 15575584451467441940 21033648 29 18059576841810792192 21033650 10 18264497186812082704 22393880 68 18341327782443220228 23379529 103 18129099112164310103 23559900 14 18041286581346169120 23569914 2 14204200036218404510 2838139 119 14563077101593947063 392239 28 14477241582866083895 46194498 28 18201432619006090740 484985 159 17560250102855438887 497634 4 17132121225322264603 508706 21 18261683596854593808 5104073 3 15123513558623302402 56616090 284 18114737235673999923 70251023 43 18343020047234962041 > 578.97 14.99 2.77 2.3 9.16 1.06 0.7 -9.14 -5.29 -4.62 -1.27 0.45 -0.89 1.24 > 1247.466 > 321.6 > 2 5 10 $$$$