24551820 -OEChem-05102413373D 54 57 0 0 0 0 0 0 0999 V2000 4.7344 -1.6488 -0.1350 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.5520 -2.2841 -0.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5735 0.8257 0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 1.8981 -1.8533 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1478 -0.8904 0.1206 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 2.3402 -0.6381 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7345 0.4175 1.0408 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4138 -1.5407 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3383 -0.5702 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9978 -0.1030 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3668 -2.7134 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2425 -1.7947 1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7042 1.4674 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1088 1.2496 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7401 -0.6704 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4698 2.3126 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 2.0348 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 0.1148 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 1.8721 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 2.8986 -1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 1.2927 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 0.2691 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6103 -0.2051 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4464 -1.4522 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7968 -0.2858 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4098 -2.2712 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1606 0.0713 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7522 -1.8951 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1250 -0.7394 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8690 -0.8037 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4984 -1.9088 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0671 -0.2599 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8858 0.2483 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6599 -3.1268 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8940 -3.5185 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1835 -1.5288 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7750 -2.5942 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0724 1.7274 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6322 -1.7255 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8801 1.9446 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 3.3522 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0638 3.0879 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 -0.3436 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8446 3.8561 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 3.0684 -2.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1698 2.2036 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6880 0.4577 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3722 2.0776 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 1.0367 1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6759 -0.5612 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1261 -3.1749 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4629 0.9719 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5139 -2.5150 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1740 -0.4627 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 23 2 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 24551820 > 1.2 > 1 51 38 2 37 103 70 31 94 13 93 32 42 73 7 97 56 76 80 39 48 84 78 8 27 85 34 64 69 18 57 98 82 52 99 9 21 53 72 96 5 35 36 68 33 91 105 3 62 81 43 88 89 79 26 22 24 63 92 74 30 95 11 75 41 46 60 49 90 87 102 50 86 100 58 10 104 71 83 17 16 29 15 65 47 14 4 108 55 54 101 106 59 6 20 44 107 45 25 77 12 67 19 61 40 66 23 28 > 37 1 -0.08 10 0.1 11 0.28 12 0.28 13 -0.14 14 -0.15 15 -0.15 16 0.44 17 -0.15 18 -0.15 19 0.57 2 -0.56 20 0.3 21 0.34 22 0.46 23 0.2 24 0.04 25 0.23 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 38 0.15 39 0.15 4 -0.57 42 0.15 43 0.15 5 -0.84 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.66 7 -0.57 8 0.37 9 0.37 > 9.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 acceptor 5 1 7 23 24 25 rings 6 10 13 14 15 17 18 rings 6 2 5 8 9 11 12 rings 6 24 25 26 27 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0176A18C00000001 > 82.0922 > 45.756 > 10258705 36 17987810592590670662 10299344 5 18343585123365896088 10429389 143 12396308062945596846 11135609 99 18340487880071504983 11135926 11 15792019922244968056 11211813 128 18413110542304871726 11475781 23 10737286810428618160 11497681 19 18336827494689315450 11823591 26 11384117431969993277 125118 31 8862649219393170898 13248334 5 17980196705805815953 13673619 4 18412543202362228072 14344974 52 11169919403273354443 14394314 77 18263929843234023617 14556957 393 15936985024244995028 14671636 106 18413388748446992342 14931854 50 17022897934873549227 15183329 4 13117998890292006660 15352257 5 18272370824734721510 15510800 12 18261965123566565547 16991971 28 18113622308617236312 16992779 147 16413769709263309784 1818759 1 18335707156496297539 18335252 98 18343864404025710194 18643901 69 18335422348355718557 19302320 297 11671778291137083818 20105231 36 17775291530965767126 2026 5 18336828606696130650 21267235 1 18408324397726121033 21304304 249 18411982489975835815 21623969 137 17632295615482529982 21756936 100 10591753286523408133 21867018 265 14562818794002900643 23389318 12 17894917347789619004 23424782 7 18412262814613071120 23576562 1 15141257601462165475 255183 451 18334575767653431844 2838139 119 8141788487573023872 3178227 256 15841832257564805778 335507 130 18343297090280397828 3383291 50 18335140925388777283 3627633 1 18335136436805587437 397638 26 12679458698859469990 406291 66 18410854391314821011 4339292 15 18187640281229005426 4461854 278 18059581320755813511 4760202 70 18261962946492828884 5028188 123 18338243665966805492 5385378 56 12607413169891611564 54039377 194 18335423495829515371 5718773 13 18341330080683097175 5937810 71 12829474923731223375 636775 72 8430315740708065679 6691757 9 14476947983081314957 6698420 124 10952051165096897284 6712543 237 16343708746721102607 9511036 111 17560227159425585599 999808 66 18131911546352543917 > 568.1 31.67 3.03 1.22 18.88 0.28 -0.34 -29.73 1.65 -3.63 -1.15 -0.41 0.39 0.27 > 1199.539 > 319.9 > 2 5 10 $$$$