60193843 -OEChem-04192418023D 82 86 0 1 0 0 0 0 0999 V2000 -0.5411 1.3140 0.9516 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7899 1.2741 -1.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 5.1166 -1.5808 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6468 -1.8075 -1.8218 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6373 1.5112 -1.8426 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 1.9274 1.1307 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0244 -1.5827 -1.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 1.9071 -1.0238 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7922 1.3487 0.4255 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2240 1.0896 -1.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 2.2110 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9409 2.8504 -2.3411 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1299 1.9143 -1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4263 -0.6056 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 0.7748 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6131 -1.2297 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 0.3699 2.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0634 -0.5272 1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2792 -2.6103 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1815 0.2396 2.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9107 -2.7994 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4101 3.7557 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9878 2.7674 -3.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 0.6752 1.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9047 3.0297 1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8680 -1.3996 -3.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4184 -0.6237 1.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 -3.7188 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 0.9194 3.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 -4.0429 -1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6871 0.0697 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9050 0.0503 3.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 -4.9686 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0452 0.8241 3.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 -5.1261 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 -0.5957 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 0.1732 1.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7362 -1.1575 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0582 -0.3887 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9674 -1.0539 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3571 -1.8757 -2.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 2.9457 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 0.3151 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0498 1.1918 -2.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0999 0.0368 -1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 2.0901 2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4376 3.2637 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0346 3.2730 -2.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0546 2.2044 -2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 2.6503 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 0.9265 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1652 0.6972 2.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3059 -0.6095 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 3.6215 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 3.5900 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9760 2.4570 -3.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 2.0621 -4.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1133 3.7465 -3.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 -0.0893 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 0.8206 2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6355 3.9643 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9635 2.8649 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 3.1843 2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3562 -2.2325 -3.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3469 -0.4760 -3.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 -1.3896 -3.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1077 -1.2164 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 -3.6122 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0412 1.5286 4.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2319 -4.1743 -2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9555 -0.0250 3.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8408 -5.8251 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4243 1.3535 4.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1987 -6.1055 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5291 5.6613 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 -0.6706 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 0.6887 2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0166 -0.3081 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8589 -1.4895 -0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 -2.4390 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9825 -0.8805 -2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 -2.4289 -3.3666 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 > 60193843 > 1 > 1 11 43 36 2 51 20 25 52 39 69 88 63 31 29 7 16 67 46 84 35 18 27 73 89 90 82 28 41 15 38 50 61 91 6 65 79 60 59 32 93 19 70 92 14 56 45 48 62 66 72 33 71 42 58 77 26 76 22 83 17 80 53 21 78 49 37 4 64 86 57 81 74 47 5 68 3 34 9 75 13 8 23 24 55 10 85 44 40 30 12 54 87 > 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 > 03967C3300000001 > 137.7382 > 55.912 > 10290309 65 18265902346041735366 10305334 12 17489041339841101531 10928967 22 18260826021231019930 11387372 6 17987817211118811798 11607047 403 18117836600334478313 12156800 1 16231153768399181401 12608794 3 18340216240696444005 13135754 10 17604156930351704161 14114206 34 16154246404184491508 14856354 85 17023189283880093065 14950920 106 17987236823175636896 15361156 5 18269257097830550716 15484559 13 16884660581536744077 17974551 9 17489597787366796474 20764821 26 17387699538135563458 22907989 373 13696406946471209811 3383291 50 18261943086157532327 469060 322 18040441022386668698 5080951 261 17605528030442277940 508706 21 18337938065805443366 > 805.34 12.33 5.55 3.85 27.5 3.48 -0.43 2.89 -5.44 -5.11 3.37 -4.15 -1.97 2.37 > 1735.5 > 443.9 > 2 5 10 $$$$