44202487 -OEChem-05072423213D 82 86 0 1 0 0 0 0 0999 V2000 3.2132 -0.5657 -0.7811 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6285 0.2397 0.6077 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3642 3.8051 1.2074 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2967 2.8128 0.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 -2.8784 2.1524 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9371 1.7171 -0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 0.4185 -2.1615 N 0 0 2 0 0 0 0 0 0 0 0 0 1.5199 -2.4457 0.4586 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 -4.5832 -1.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 1.7908 -1.0891 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1098 0.3468 -0.9293 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5528 2.2038 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3339 -0.1300 -2.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8468 2.5669 -0.7921 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5070 2.8028 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4409 0.5619 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4096 -0.9024 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4939 -0.3636 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9507 3.1121 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4308 1.7867 -1.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 -0.3061 -1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 0.3729 -3.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5734 -1.8371 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 -0.7546 2.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 0.5241 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 -2.2129 2.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8911 -1.6722 3.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 1.5430 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 0.2743 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3092 -2.9158 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9673 2.3120 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4057 1.0432 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2321 2.0620 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 -3.4930 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0006 -3.4751 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 -4.0555 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4755 2.1511 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 -4.0280 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0619 -4.5824 -2.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4475 0.9971 1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6908 2.6381 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6349 0.3302 1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8781 1.9714 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8501 0.8174 1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 1.8435 -2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4770 0.3309 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6036 3.2955 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1238 1.8525 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 -1.2237 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8892 0.1970 -3.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2729 3.4110 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 2.7376 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 2.6955 -2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 3.8245 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6239 2.3476 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5641 3.8277 -0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1149 0.9909 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9974 2.4587 -2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6388 1.3286 -2.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 -0.5716 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 -1.2522 -1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 0.9335 -4.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5715 0.8519 -3.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -0.6524 -3.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5859 -0.3542 3.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 -2.9594 2.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0822 -1.9799 4.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5846 -2.3592 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0936 4.1613 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 1.7318 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4629 -0.5136 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 3.1003 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3747 0.8411 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4225 -3.0405 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 -4.1247 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9109 -4.0363 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 -5.0381 -3.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5175 0.6080 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7182 3.5362 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6139 -0.5656 2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8244 2.3507 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7747 0.2988 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 69 1 0 0 0 0 4 33 1 0 0 0 0 4 37 1 0 0 0 0 5 30 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 30 1 0 0 0 0 8 68 1 0 0 0 0 9 38 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 45 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 12 47 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 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 25 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 65 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 28 31 1 0 0 0 0 28 70 1 0 0 0 0 29 32 2 0 0 0 0 29 71 1 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 74 1 0 0 0 0 36 39 2 0 0 0 0 36 75 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 42 1 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 44 2 0 0 0 0 42 80 1 0 0 0 0 43 44 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 M END > 44202487 > 1.2 > 1 22 29 10 7 93 58 71 54 42 9 94 74 88 28 47 27 63 48 87 55 34 62 86 43 53 78 81 60 90 26 17 13 69 64 92 23 72 70 91 89 96 84 50 25 67 57 21 24 82 44 85 65 4 6 45 12 20 68 83 95 80 75 79 41 59 38 76 36 77 11 40 61 46 18 5 66 32 15 49 30 37 16 2 33 35 14 73 31 56 52 19 51 8 39 3 > 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 > 12 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02A279F700000001 > 165.2799 > 65.975 > 10842051 180 18272928294515848889 11720765 8 9006471919816926115 12422481 6 18260835856822288787 12788726 201 18122331639190487374 13782708 43 13334735713360006457 14068700 675 17687171407173997950 14068700 686 18193844747830003269 14294032 229 18200876279319061355 14395042 70 17771923635996029995 15264996 19 18266745868547881589 15297060 5 18059564772330691754 15347590 135 18130239177321545313 15664458 162 18409726278909536298 15781502 461 17895746301984495837 16112460 7 18187631549164814662 1979834 28 18195525892333743539 21033648 29 16630228273762745940 21133410 38 18115572864216243346 27425 322 17345449588061527499 4756261 7 18113624516953204099 5109719 28 18270972254518645313 > 856.23 20.19 5.66 2.59 27.33 5.99 -0.16 -24.14 10.6 0.14 -1.31 -1.54 1.45 -3.58 > 1849.057 > 465.3 > 2 5 10 $$$$