31765 -OEChem-04242422043D 53 56 0 1 0 0 0 0 0999 V2000 1.3228 -3.7222 -0.0976 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0587 1.9669 0.1555 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0465 2.9576 0.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2635 1.8596 0.9668 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3255 3.4104 0.2901 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.1466 -1.0152 -0.5178 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9744 2.3410 -0.6640 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2295 1.9162 -1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 1.1206 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3835 1.5148 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3911 3.0310 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6604 2.6141 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7964 0.1511 -1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 3.9462 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2443 -0.9258 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9715 -2.1153 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 -2.0821 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4198 -3.3894 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 0.3159 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3687 -1.9824 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2809 0.4048 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 -1.9872 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0225 -0.7482 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 -4.4753 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1801 -3.0638 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6164 -4.3124 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5849 2.2694 -1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2865 2.7827 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 1.1291 -2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5598 2.7778 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9258 0.6264 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 1.4527 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1668 0.5852 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2830 1.3336 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6433 3.8859 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0668 2.2221 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0838 3.4863 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4150 2.2730 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1199 0.6572 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6062 -0.1971 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 4.2079 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 3.2543 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4439 4.8723 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3912 1.2467 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 -1.0488 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 -2.8808 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0887 -0.7087 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 -5.4625 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2529 -2.9262 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2427 -5.1566 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 2.2781 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0796 3.2426 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2845 1.4869 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 22 1 0 0 0 0 18 24 2 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 31765 > 0.8 > 17 71 35 33 39 56 58 69 31 12 1 54 57 4 68 6 26 16 59 5 34 70 32 8 64 25 42 3 11 53 28 29 27 15 47 61 45 30 60 63 14 50 37 10 7 2 23 46 51 66 41 65 43 62 24 44 38 49 40 18 13 19 9 21 22 48 36 20 55 67 52 > 30 1 -0.2 11 0.27 13 0.37 14 0.27 15 0.1 16 0.1 17 0.1 18 0.1 19 -0.15 2 1.2 20 -0.15 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.11 3 -0.65 4 -0.65 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 6 -0.57 7 0.27 > 5.6 > 8 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 6 1 6 15 16 17 18 rings 6 15 17 19 21 22 23 rings 6 16 18 20 24 25 26 rings 6 5 7 8 10 11 12 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00007C1500000011 > 74.5131 > 40.645 > 10006869 2 18339353162787188151 10670039 82 18118978120778940412 1100329 8 18266737979104688186 11135609 187 18338217311842210221 11582403 64 15940026221883672341 12107183 9 18190444001520252282 12788726 201 17758128368619011756 12954195 1 18266197187224637940 13140716 1 18409721838482245634 13583140 156 16806156640702479736 1361 2 18337954485507795705 138480 1 17113255542830642403 14178342 30 18335690698539951248 14787075 74 18270666615939545317 14790565 3 18338802204540563469 14955137 171 17543343856847351594 19319366 153 18198049284546796893 19591789 44 17545038204318189902 19930381 70 17761213211409214225 20600515 1 17480325768712783947 20739085 24 17543355951859625022 21049683 271 17178845238444061927 23558518 356 18260547857426057138 23559900 14 17616527355630044289 23845131 108 18336544902925967505 244849 19 17845668035917200484 283562 15 18046910660784141566 3178227 256 17976835185072948491 3380486 145 18264502852533050251 350125 39 18408606985289421110 352729 6 18411130312381632630 3886686 26 17975374042369718498 392239 28 18269280067441983561 4409770 3 18191007105438329095 469060 322 18120947358345831752 474 4 18196365910179082421 5104073 3 18263623200624132568 5312544 6 18267020561945421949 57527573 199 17557951054001043048 6371009 1 18193819467071379689 653340 110 18267581488900473816 7097593 13 17042892288011689781 79837 15 18410570656752296274 9777508 108 18410852183136693464 > 541.65 8.84 6.93 1.03 3.58 4.16 0.15 -8.5 -0.47 -3.83 -1.55 -0.16 -0.75 -0.18 > 1130.948 > 307.6 > 2 5 10 $$$$