55781011 -OEChem-04262403493D 53 55 0 0 0 0 0 0 0999 V2000 6.1186 -0.4901 1.6275 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7523 0.3844 0.6121 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1045 -2.1893 1.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -2.6412 0.3595 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3650 0.7890 1.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 -1.6643 -1.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5928 2.3405 -0.5639 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4046 0.5884 -0.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5926 -1.6432 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 -2.3725 -1.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3306 -2.2574 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 -0.2877 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 -1.5796 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 -0.3513 -1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9795 0.3264 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4458 1.3285 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1834 0.6738 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6303 1.1421 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6505 -1.8633 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0433 -0.2769 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8949 1.4371 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 -1.0060 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8512 -1.0359 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4193 1.1389 1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3412 2.1103 -1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9948 2.6301 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1022 2.0969 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5721 2.5777 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7078 -3.5102 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2072 3.6048 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -3.3816 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6377 -2.4767 -2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 -3.2615 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3490 0.1398 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1788 1.3407 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0468 -0.9869 -2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4573 1.0255 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9754 2.3125 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9666 -0.3467 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -1.7182 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8394 0.7680 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9363 2.4927 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3770 3.0487 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5243 1.6932 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1052 2.8334 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0604 2.4703 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1176 3.3228 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8332 -4.2129 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6936 -3.5281 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3811 -3.8400 2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8411 3.1963 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6754 4.5443 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2717 3.8306 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 29 1 0 0 0 0 4 19 2 0 0 0 0 5 21 2 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 6 36 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 7 45 1 0 0 0 0 8 18 1 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 25 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 27 1 0 0 0 0 24 41 1 0 0 0 0 25 28 1 0 0 0 0 25 42 1 0 0 0 0 26 30 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 55781011 > 1 > 5 80 58 104 11 82 29 96 105 91 62 68 95 101 67 50 81 18 102 26 78 16 85 53 89 69 36 64 13 25 72 61 44 54 33 43 88 30 97 39 83 103 34 60 3 75 15 17 71 56 20 100 55 77 28 46 40 7 73 87 47 49 45 74 35 32 79 92 19 63 8 84 31 10 98 9 76 57 41 4 65 48 99 14 94 38 2 23 59 22 70 12 52 27 66 86 1 24 6 37 51 93 90 21 42 > 40 1 -0.08 10 0.44 11 -0.15 12 0.08 13 0.08 14 -0.15 15 -0.15 16 0.34 17 0.04 18 0.23 19 0.62 2 -0.36 20 0.33 21 0.57 22 -0.14 23 -0.11 24 -0.15 25 -0.15 26 0.3 27 -0.15 28 -0.15 29 0.28 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 45 0.37 46 0.15 47 0.15 5 -0.57 6 -0.73 7 -0.73 8 -0.57 9 -0.14 > 11 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 1 8 17 18 20 rings 6 17 18 24 25 27 28 rings 6 9 11 12 13 14 15 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 0353269300000005 > 75.0285 > 50.83 > 10 15 18186522098597457412 10029044 110 18059013866447042489 10533779 1 18271799107883280465 10930396 42 17603300458497061037 11409948 8 18334870420586072585 12522641 68 17775282768452216839 13560911 23 18115020947606063490 13782708 43 13552006917050090450 14359421 15 10592044648203897437 14849402 71 17460598276386841732 14904525 67 17985822864640845768 14931854 50 15626506077133514371 14965480 1 11815027077590172877 15152005 77 11963389648490990633 15183329 4 14692580922871948638 15198563 99 12823294556107866915 15350500 55 18413389813477796289 15510800 12 11891325427302031064 1577012 14 18271800242397692166 15840311 113 18337674122895518246 18643901 69 9727635016748090227 19302320 297 18187366549983942828 2026 5 8574440824272637456 20691028 202 18340482391636329772 21307412 95 11383532518028587701 22899556 105 11743838024226805789 23516275 100 18268430135990465845 23569943 247 8142074370009853749 24771293 8 18410855448156234501 312425 54 17530964692001264394 3663271 9 17894623799612613362 3918712 181 18201716267410528040 406291 66 8070025571136123440 4403749 210 18413110576596402151 54039377 194 7997967985708995480 5470011 282 11311765198901204706 5718773 13 7853570205943670524 6327066 14 18131348609321292519 9953998 17 17530962509693277170 > 582.82 32.69 3.85 1.53 6.89 0.25 0.06 43.2 8.82 -6.33 0.49 0.27 -0.76 0.02 > 1222.811 > 330.7 > 2 5 10 $$$$