44497028 -OEChem-03282414443D 81 85 0 1 0 0 0 0 0999 V2000 -0.6158 0.2308 3.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8105 -1.1477 6.2455 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 -2.0133 4.8912 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 3.0610 0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 -2.3139 4.3351 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0387 -0.1862 -0.2935 N 0 0 2 0 0 0 0 0 0 0 0 0 0.6110 2.3697 1.6718 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7718 5.1486 -1.7958 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 -1.9946 2.0831 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7808 -0.4798 1.7942 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2557 -2.5576 2.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 0.1247 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -3.3049 5.0960 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0927 -2.7965 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 -1.2627 5.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 0.5267 3.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 -0.1904 4.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7725 -2.6477 5.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 0.6726 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3189 -4.0264 6.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 -0.0406 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3087 1.5891 2.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7316 0.1503 4.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 0.0545 -2.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6349 1.9165 2.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 1.1981 3.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 -0.9809 -2.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2331 0.5169 -3.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6361 -1.5538 -3.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -0.0560 -4.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 -1.0913 -4.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 3.0385 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 -1.6852 -6.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1158 3.7695 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 -1.1631 -6.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2056 -2.7794 -6.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 3.9848 -1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0511 4.2430 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 -1.7355 -7.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1833 -3.3518 -7.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 -2.8298 -8.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6261 4.6737 -2.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9549 4.9202 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8537 -2.1533 2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -0.3579 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -2.1400 2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 -3.6423 2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 1.2059 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 -0.2903 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0221 -4.0359 4.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1019 -3.8711 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0392 -2.5959 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2614 -2.6160 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 -3.4094 6.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4602 -1.9020 6.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5424 1.6636 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 0.8432 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6406 -3.4087 6.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 -4.3932 5.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 -4.8949 6.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7651 0.9869 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4396 -0.3448 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0887 -0.6989 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2932 -0.3894 5.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 2.7537 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3724 1.4667 4.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 2.2753 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3678 -1.6259 5.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7016 -1.3332 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 1.3234 -3.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3702 -2.3561 -3.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2806 0.3167 -5.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 -0.3104 -6.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0554 -3.1988 -5.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 3.6269 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 4.1314 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8153 -1.3291 -8.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -4.2040 -8.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5732 -3.2755 -9.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5004 4.8653 -3.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8774 5.3150 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 3 18 1 0 0 0 0 3 68 1 0 0 0 0 4 32 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 32 1 0 0 0 0 7 67 1 0 0 0 0 8 42 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 24 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 64 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 27 29 1 0 0 0 0 27 69 1 0 0 0 0 28 30 2 0 0 0 0 28 70 1 0 0 0 0 29 31 2 0 0 0 0 29 71 1 0 0 0 0 30 31 1 0 0 0 0 30 72 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 73 1 0 0 0 0 36 40 2 0 0 0 0 36 74 1 0 0 0 0 37 42 1 0 0 0 0 37 75 1 0 0 0 0 38 43 2 0 0 0 0 38 76 1 0 0 0 0 39 41 2 0 0 0 0 39 77 1 0 0 0 0 40 41 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > 44497028 > 1.2 > 1 2 19 17 10 9 33 45 42 32 37 47 8 26 20 16 15 11 25 5 24 34 36 50 29 46 6 21 35 23 22 49 28 12 48 7 18 27 43 3 38 30 40 44 14 31 41 4 39 13 > 56 1 -0.36 10 0.28 11 0.3 12 0.27 13 0.3 15 0.54 16 0.08 17 0.09 18 0.28 19 0.41 2 -0.57 21 0.27 22 0.12 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 32 0.54 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 0.16 43 0.16 5 -0.66 6 -0.81 64 0.15 65 0.15 66 0.15 67 0.37 68 0.4 69 0.15 7 -0.55 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.62 80 0.15 81 0.15 > 11 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 6 16 17 22 23 25 26 rings 6 24 27 28 29 30 31 rings 6 33 35 36 39 40 41 rings 6 8 34 37 38 42 43 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02A6F88400000001 > 159.3765 > 60.899 > 10190206 1 17249716129297710216 10622 236 15886776886345277000 10721379 63 15453021993150916717 11115154 58 15672849401570526245 11135609 149 14518506310318452828 11513181 2 16541503062827314226 11578080 2 15176888298268523705 11607047 403 15093568496663499601 12355185 293 15312275510965389804 13636023 20 14582411910093293932 13782708 43 15250363299621658526 14068700 675 15455829930883282336 15264996 74 15676512883946102493 15297060 5 14965791879762676429 15320295 40 14512603908493575883 15444296 7 16323921763041783901 15876981 60 16033989428942095500 15950262 2 13556210173524582784 18365409 1 15247825364923998564 19315092 285 15679050780521949657 20775438 99 14728499913934564974 3388396 114 16676327463605902184 3504750 166 15390532100210981623 4066623 53 15235432851129650564 42767 28 14360348958226689286 44280117 145 15679891717490908450 45266715 3 15809089925901714320 463206 1 16318282560996373207 57527295 17 16606236955540821100 6004065 56 15668912144788858017 6697151 62 15025451578084837260 6700243 42 16548548935306715492 > 841.52 17.68 6.57 2.73 28.12 8.08 0.25 -27.58 8.51 0.29 -1.95 -2.24 1.02 -4.44 > 1821.134 > 457 > 2 5 10 $$$$