60193998 -OEChem-04242405473D 82 86 0 1 0 0 0 0 0999 V2000 -0.4787 -1.3749 -1.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7735 -1.4575 0.8338 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5943 -2.1693 4.2918 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5722 1.8015 1.9327 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6361 -1.6705 1.6896 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1511 -1.9063 -1.1788 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0889 1.4153 1.6865 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7666 -1.9937 0.9184 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8423 -1.3955 -0.5139 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2347 -1.2214 1.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7533 -2.2141 -1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9219 -3.0288 2.1451 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1421 -1.9888 1.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4483 0.4541 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6842 -0.9408 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 1.1069 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 -0.4065 -2.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0263 0.4273 -1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 2.4897 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1095 -0.2991 -2.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 2.6507 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0036 -3.0152 3.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 -3.8974 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 -0.6291 -1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0181 -2.9771 -1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 1.1972 3.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3744 0.5044 -2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 3.6216 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5815 -0.9593 -3.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6339 3.8882 1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 -0.0144 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8195 -0.1494 -3.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9457 4.8658 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 -0.8837 -3.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 4.9949 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5904 0.6157 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9726 -0.0743 -1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7039 1.1859 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0862 0.4960 -1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9520 1.1259 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 1.8260 2.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 -3.0383 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 -0.3566 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 -1.3445 2.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 -0.1603 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 -2.0702 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 -3.2768 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0066 -3.4367 2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0483 -2.3089 2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8355 -2.6978 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 -0.9909 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 -0.6981 -2.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2675 0.5733 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9774 -2.6688 2.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 -4.0253 3.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3582 -3.7225 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2899 -4.9535 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 -3.7667 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 0.1166 -1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 -0.7422 -2.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7576 -3.9305 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0675 -2.7959 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9369 -3.1049 -2.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 2.0334 3.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 0.2870 3.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 1.1448 3.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0904 1.0660 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 3.5373 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 -1.5376 -4.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 3.9982 2.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8649 -0.0894 -3.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 5.7402 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2718 -1.3974 -4.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3472 5.9704 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 -2.2012 4.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5945 0.6576 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -0.5621 -2.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0578 0.4494 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8231 1.5683 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5621 2.3906 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9085 0.8165 2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 2.3561 3.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 75 1 0 0 0 0 4 38 1 0 0 0 0 4 41 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 9 43 1 0 0 0 0 10 44 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 22 1 0 0 0 0 12 23 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 31 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 32 1 0 0 0 0 27 67 1 0 0 0 0 28 33 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 1 0 0 0 0 36 76 1 0 0 0 0 37 39 2 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 M END > 60193998 > 1 > 1 88 93 9 52 40 96 53 30 94 8 98 80 97 65 74 86 50 17 38 87 58 71 10 59 4 45 79 23 13 6 54 5 11 61 22 20 75 12 25 68 16 15 18 32 57 95 82 56 63 2 90 83 78 24 43 27 72 89 42 85 37 91 3 19 64 47 7 60 70 14 35 21 76 36 77 55 49 46 84 69 92 33 44 39 34 73 62 29 81 26 41 31 67 48 51 66 28 > 50 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 -0.15 4 -0.36 40 -0.15 41 0.28 5 -0.66 6 -0.81 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 9 0.28 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CCE00000001 > 137.6975 > 55.912 > 11434127 23 18334871519338246014 11582403 64 17475248898974218941 11607047 403 15406440917326974641 12156800 1 16374910816347761287 12655364 131 17680117735287200242 13383661 66 17199360922484302620 14415361 192 17096087029672223833 14705955 166 18261682575369711640 14747282 140 16399993055990091184 15131766 46 17275112764354854290 15361156 5 18272656774778048944 15513586 35 18201449103275234712 21792965 68 18334569158442204556 22956985 138 16385106746275422946 27425 322 17763477118846729973 3493558 16 16021625313002575428 3552219 110 16629686296287898071 376196 1 17621050754613602901 404807 14 17275099578310038961 469060 322 17986666167676534863 508706 21 18410860945503564608 > 805.34 12.37 5.12 4.17 27.79 4.84 0.32 2.9 -5.09 -4.27 2.68 -5.06 -2.62 2.42 > 1736.063 > 443.7 > 2 5 10 $$$$