440308 -OEChem-05072400523D 69 72 0 1 0 0 0 0 0999 V2000 -0.8509 -1.4065 0.6942 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 -1.4381 0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 -4.0194 1.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 -5.0365 0.6583 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 0.3877 0.4463 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 -2.1738 0.3144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 -1.8366 1.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3175 0.9760 -0.6487 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 -3.1003 1.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.8087 -0.2993 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8267 1.0981 -2.8696 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 5.8053 1.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0153 4.6706 1.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3256 0.0194 -2.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0199 6.5410 1.4471 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0479 -1.0142 -1.2705 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3568 2.0297 -1.4836 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0000 1.4277 -2.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -3.3009 0.5693 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1011 -3.6867 1.0314 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5453 -1.7995 0.7254 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1515 -2.7714 0.3979 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3923 -0.9868 0.1365 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5500 -3.0611 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -1.5025 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 1.2608 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0559 -1.1027 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7704 -2.2980 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0353 2.6509 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6213 -1.3162 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8969 -0.1809 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3131 -1.6471 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 3.0180 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9722 3.5906 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4114 -1.2698 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9951 0.1965 -1.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0896 -0.0877 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9517 -1.6232 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 4.8972 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 4.3246 0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2523 -0.3479 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 5.2642 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7504 -0.7019 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8882 0.8336 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2185 0.5265 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 -3.6163 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1566 -3.6330 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6293 -1.5420 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 -2.8936 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 -1.0896 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5781 -2.8925 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8395 -4.0959 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 -3.7388 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3315 -5.0922 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 0.2617 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4386 -2.3680 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1698 2.2993 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0163 3.3055 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0581 0.1693 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3672 -2.5817 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5530 -2.4250 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8924 1.3660 -2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 5.3739 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 3.8943 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0261 0.6627 -3.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 6.6098 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2402 -1.9028 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4264 2.0676 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4643 2.2174 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 19 1 0 0 0 0 3 53 1 0 0 0 0 4 20 1 0 0 0 0 4 54 1 0 0 0 0 5 23 1 0 0 0 0 5 26 1 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 25 2 0 0 0 0 8 26 2 0 0 0 0 9 28 2 0 0 0 0 10 35 1 0 0 0 0 10 61 1 0 0 0 0 11 36 1 0 0 0 0 11 62 1 0 0 0 0 12 39 1 0 0 0 0 12 63 1 0 0 0 0 13 40 1 0 0 0 0 13 64 1 0 0 0 0 14 41 1 0 0 0 0 14 65 1 0 0 0 0 15 42 1 0 0 0 0 15 66 1 0 0 0 0 16 43 1 0 0 0 0 16 67 1 0 0 0 0 17 44 1 0 0 0 0 17 68 1 0 0 0 0 18 45 1 0 0 0 0 18 69 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 30 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 37 2 0 0 0 0 30 38 1 0 0 0 0 31 36 1 0 0 0 0 31 55 1 0 0 0 0 32 35 2 0 0 0 0 32 56 1 0 0 0 0 33 40 1 0 0 0 0 33 57 1 0 0 0 0 34 39 2 0 0 0 0 34 58 1 0 0 0 0 35 41 1 0 0 0 0 36 41 2 0 0 0 0 37 44 1 0 0 0 0 37 59 1 0 0 0 0 38 43 2 0 0 0 0 38 60 1 0 0 0 0 39 42 1 0 0 0 0 40 42 2 0 0 0 0 43 45 1 0 0 0 0 44 45 2 0 0 0 0 M END > 440308 > 1.2 > 1 15 10 48 53 52 12 36 32 34 56 21 42 38 17 37 29 19 26 45 51 54 33 50 22 25 57 28 24 7 46 2 35 49 55 9 40 27 6 44 43 16 18 39 14 31 8 23 41 20 3 11 47 5 30 13 4 > 62 1 -0.56 10 -0.53 11 -0.53 12 -0.53 13 -0.53 14 -0.53 15 -0.53 16 -0.53 17 -0.53 18 -0.53 19 0.28 2 -0.43 20 0.28 21 0.28 22 0.28 23 0.56 24 0.28 25 0.63 26 0.63 27 0.09 28 0.63 29 0.09 3 -0.68 30 0.09 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.08 36 0.08 37 -0.15 38 -0.15 39 0.08 4 -0.68 40 0.08 41 0.08 42 0.08 43 0.08 44 0.08 45 0.08 5 -0.43 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.43 60 0.15 61 0.45 62 0.45 63 0.45 64 0.45 65 0.45 66 0.45 67 0.45 68 0.45 69 0.45 7 -0.57 8 -0.57 9 -0.57 > 11.2 > 21 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 13 donor 1 14 donor 1 15 donor 1 16 donor 1 17 donor 1 18 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 19 20 21 22 23 rings 6 27 31 32 35 36 41 rings 6 29 33 34 39 40 42 rings 6 30 37 38 43 44 45 rings > 45 > 5 > 0 > 0 > 0 > 0 > 1 > 1001 > 0006B7F400000001 > 127.8044 > 106.63 > 10190206 1 18339092488484220046 10290309 65 17761774366573000465 10483366 6 18408887330088248739 10864689 126 18409726261734149023 11049842 53 16889496680288796828 11828042 200 18408889533860217341 11828042 226 18337392751446161787 12788726 201 18408891711556498506 14068700 675 18060702788535000657 14394314 77 18268431227370380585 15198563 99 18341624663779163540 15351339 4 18261669268785958299 15439362 3 18051407667230829969 16991971 28 18272931617928901413 19246450 95 17619319427442782792 21779490 71 17058062623528710824 21779490 94 17985258831880055123 23576562 1 18197774612709054463 3525247 154 18335976476868748829 3534868 343 18263363586493608546 508180 173 18335427918886104170 5171179 24 18122907791767452595 5776283 40 18261109703767711427 6086070 43 18339643451084061739 > 820.43 21.99 7.86 1.71 6.65 13.04 0.84 -11.62 17.32 -0.58 -5.97 -1.21 0.43 1.15 > 1793.222 > 437.8 > 2 5 10 $$$$