71230510 -OEChem-04252402163D 88 90 0 1 0 0 0 0 0999 V2000 -1.1763 -4.0641 1.7334 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 -3.6533 -0.7173 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1011 3.1644 1.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 0.4883 -1.5259 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1530 -1.4047 -1.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0050 -0.2973 1.3596 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5014 4.7108 0.9125 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 -1.5085 -2.7745 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0147 0.9186 0.2288 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 2.6745 -0.2486 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7676 -2.4636 -2.8998 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3257 0.8843 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3864 0.1125 -1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0002 -0.2780 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9017 0.7526 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 -1.9860 -0.3634 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6877 1.2233 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6659 -2.3918 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0766 -0.8259 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4802 -3.3354 0.5369 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7703 0.5018 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 -2.6596 0.0469 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8027 -2.1336 1.1231 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9688 -3.1803 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2936 2.4950 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 1.0437 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 -1.3860 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 2.2940 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8972 2.9511 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 -1.1892 2.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 -1.6311 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1947 -0.6715 -0.2486 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0687 -5.1503 1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8837 0.3125 0.7200 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9047 -2.7733 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9796 3.7996 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3444 1.5691 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 3.8771 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6020 2.6625 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1978 2.8181 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 -1.7666 -2.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3030 0.3377 2.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 5.1587 -0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5741 1.8819 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3486 0.5894 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0926 -0.5473 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4448 -1.1988 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7023 -0.0633 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6994 1.5129 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7566 -0.2255 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4435 1.3138 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5144 -1.6523 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3157 -1.4857 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3267 -2.8466 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7929 -0.6375 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -1.1909 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7757 -4.0690 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 -1.8658 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 -2.9951 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1368 -3.5109 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7946 -2.9086 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3031 -4.0252 -0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6031 -0.5140 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 -0.3350 1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9432 -0.7924 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 -1.7057 2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 3.8656 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0152 -3.8663 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 -0.0600 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 -5.6709 2.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9773 -5.8632 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1089 -4.8354 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 2.0430 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1560 0.5850 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5351 -3.3615 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1873 -3.4699 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5280 -2.3981 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3779 1.5811 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0937 3.4834 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7421 1.9784 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5551 1.3930 2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4668 0.2380 3.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1714 -0.1630 3.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7621 5.9892 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 5.1371 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 5.3762 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 -2.8113 -3.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 -2.6527 -2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 33 1 0 0 0 0 2 22 1 0 0 0 0 2 68 1 0 0 0 0 3 25 2 0 0 0 0 4 26 2 0 0 0 0 5 32 1 0 0 0 0 5 41 1 0 0 0 0 6 34 1 0 0 0 0 6 42 1 0 0 0 0 7 36 2 0 0 0 0 8 41 2 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 51 1 0 0 0 0 10 28 1 0 0 0 0 10 36 1 0 0 0 0 10 73 1 0 0 0 0 11 41 1 0 0 0 0 11 87 1 0 0 0 0 11 88 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 16 52 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 1 0 0 0 0 20 57 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 23 27 1 0 0 0 0 23 30 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 27 31 2 0 0 0 0 27 63 1 0 0 0 0 28 29 2 0 0 0 0 29 67 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 35 1 0 0 0 0 32 34 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 37 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 38 1 0 0 0 0 37 39 2 0 0 0 0 37 78 1 0 0 0 0 38 40 2 0 0 0 0 38 43 1 0 0 0 0 39 40 1 0 0 0 0 39 79 1 0 0 0 0 40 80 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 43 84 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 M END > 71230510 > 1.2 > 1 34 33 10 22 18 32 23 14 13 35 24 2 29 31 25 9 21 28 11 16 6 7 8 20 17 19 5 4 30 15 12 26 3 27 > 54 1 -0.56 10 -0.54 11 -0.8 12 -0.19 13 -0.2 14 -0.2 15 0.46 17 0.11 19 0.14 2 -0.68 20 0.28 21 -0.12 22 0.28 23 0.14 25 0.54 26 0.54 27 -0.29 28 0.12 29 -0.14 3 -0.57 31 -0.28 32 0.42 33 0.28 34 0.42 35 0.14 36 0.62 37 -0.29 38 -0.12 39 -0.15 4 -0.57 40 -0.15 41 0.78 42 0.28 43 0.14 44 0.1 45 0.1 46 0.1 47 0.1 48 0.1 5 -0.43 51 0.4 6 -0.56 63 0.15 67 0.15 68 0.4 7 -0.57 73 0.37 78 0.15 79 0.15 8 -0.57 80 0.15 87 0.37 88 0.37 9 -0.87 > 9.4 > 13 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 17 21 25 26 28 29 rings > 43 > 4 > 2 > 3 > 0 > 0 > 1 > 824 > 043EE42E00000001 > 127.6109 > 65.978 > 10864689 126 18264210197023114727 1100329 8 18410006655054100499 11513181 2 18129668620379292246 11828532 37 18336842938885868798 12925494 130 18264200495003236097 1361 2 18408885105295371721 14725015 67 18261660494584796344 15001296 14 18335979861091715141 15320467 1 18409164398597422824 15927050 60 18193552505554468899 15968369 153 18201435943088926417 16067689 134 18195817267506152797 16067689 302 18051131690883643583 16112460 7 18342185470796988425 19301679 30 17395582052890751971 19319366 153 17531239513709702075 20764821 26 18335149708707101688 27425 322 16661207099411209881 3383291 50 18410293614757231315 3633792 109 18336536145968407133 437795 51 18260828220327601701 437795 70 18198360489376866558 463206 1 18409729599314615568 5265222 85 17253724179024061669 6036956 94 17179968943427801429 9961470 85 18266734873732765121 > 823.02 16.46 6.68 1.93 14.63 1.4 0.52 1.41 3.01 -2.03 -1.47 -2.57 -1.68 1.05 > 1686.928 > 471.3 > 2 5 10 $$$$