5454 -OEChem-04192406233D 59 62 0 0 0 0 0 0 0999 V2000 -4.7312 -1.9382 0.9694 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8044 3.0815 -1.5519 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9806 -2.3750 2.1416 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1364 -1.5835 1.1364 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0446 -1.0847 -0.4889 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6869 -2.0636 0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6045 -3.1520 -0.2569 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.1619 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6961 -2.1170 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0346 -1.0328 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2214 -1.9870 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 -1.2098 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9234 -0.0642 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1413 -1.9365 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4335 -0.1657 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3904 0.9002 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8469 0.6918 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 2.2645 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5741 1.6376 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5332 -0.4011 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 3.3209 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9029 -0.5688 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9494 1.4561 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 2.5431 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6092 0.3561 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 4.6135 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 3.8340 1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 4.8669 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2024 -2.8535 -1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3108 -3.8708 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1914 -2.1007 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 -0.3356 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -2.0091 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3954 -3.1220 -0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3367 -0.0275 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3407 -1.1431 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6650 -2.8021 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5339 -1.0426 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 -2.1790 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 -1.1677 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1718 -0.1382 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3246 0.8507 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4880 -2.0397 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4924 -0.9730 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6241 -2.7350 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0319 -1.1713 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 -1.1238 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5238 2.1704 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 1.8132 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6742 0.2436 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2839 5.4392 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 4.0370 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 5.8724 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1642 -2.3462 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3935 -3.7905 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5304 -2.2360 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9709 -4.2205 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 -3.2251 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4373 -4.7553 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 3 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 24 2 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 22 25 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 5454 > 0.8 > 1 31 69 90 92 88 49 45 60 54 53 55 85 50 18 58 76 96 66 46 74 61 78 86 32 27 26 36 11 80 62 4 91 72 77 33 75 44 81 93 43 9 64 22 95 82 83 20 56 19 37 47 14 84 10 21 24 57 3 59 70 15 41 48 29 73 79 51 39 87 40 12 17 63 7 28 42 5 13 71 68 16 2 38 52 34 25 65 30 67 8 35 6 94 23 89 > 38 1 1.45 10 0.27 11 0.27 12 0.27 13 0.14 14 0.27 15 -0.29 16 -0.06 17 0.03 18 0.03 19 0.1 2 -0.2 20 -0.15 21 0.1 22 -0.01 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.36 3 -0.65 30 0.36 4 -0.65 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.81 7 -0.85 8 0.27 9 0.27 > 6.4 > 8 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 6 17 19 20 22 23 25 rings 6 18 21 24 26 27 28 rings 6 2 16 17 18 19 21 rings 6 5 6 8 9 10 11 rings > 30 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0000154E00000001 > 81.1329 > 40.646 > 10032420 55 17822278081366316019 10290309 65 17543351557971321205 10411042 1 18409731776514251265 10675989 125 17040344719512396869 11056379 131 18123194507078556934 11227688 84 18198607865965149438 11488393 25 18193848252048206024 12107183 9 18271261447703990113 12166972 35 17894919516679525260 12788726 201 18117556224035654050 13540713 4 18189322624113978813 13631057 29 18187649055451532730 13690498 29 18187364315882763879 14068700 675 18273216421816398923 14394314 77 18410577241011494763 14790565 3 17044289771206778728 15927050 60 17694223674907754516 16114785 44 17697607588987608969 17492 89 18195523921096819927 17686467 74 18410289204331876040 19611394 137 18412823574070050082 20101258 96 18410012135100164717 20771845 35 18057023904048100643 20775530 9 18333448755238341081 21796203 349 18048353129402820891 22956985 138 18193558006758430068 23559900 14 18338507660136373337 249057 3 18410854331512138205 255183 451 18339919437076347863 2747138 104 18272083869690633626 32027 91 18338796840210709535 4017518 198 17474391756778578228 4280585 95 18410848850263261574 4409770 3 18117835500126687693 4516262 110 8790620186677226051 5171179 24 18338512062082024633 6371380 46 18334573500537985425 6673363 416 18340781378001815348 9709674 26 18190454064501661841 > 598.4 15.7 6.15 1.36 23.16 5.78 0.03 -22.62 0.04 -1.82 -0.27 -0.63 -0.3 2.05 > 1244.645 > 342.5 > 2 5 10 $$$$