60184578 -OEChem-05082403093D 78 82 0 1 0 0 0 0 0999 V2000 -8.7326 1.2153 -0.0983 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 -0.9330 1.4430 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 1.2630 -2.5373 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 4.6187 -1.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5101 1.9166 -0.6766 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8997 -1.1686 0.4845 N 0 0 2 0 0 0 0 0 0 0 0 0 3.5148 1.6805 0.2965 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 0.8959 1.1867 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5380 -0.5744 0.8056 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2500 1.8828 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6771 -1.5230 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 2.4903 -1.5056 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1239 1.0653 2.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7078 0.8662 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 1.3548 -1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 -0.4303 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 -2.2213 1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5753 -1.5794 -0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 -0.3923 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6492 -2.4161 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 0.9430 0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 3.6513 -2.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1502 1.4130 -2.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0747 -1.6790 1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8791 -1.6828 -0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4244 3.1274 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9453 -1.8465 -2.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1248 -1.3662 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 -3.5067 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4571 1.3565 1.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3194 -0.9058 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1276 -0.9684 2.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 -2.9307 -2.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2891 0.3733 2.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4816 -3.7597 -2.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6752 0.2148 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1167 -1.3097 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8283 0.9313 1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2699 -0.5932 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6256 0.5273 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 1.1964 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 -0.6161 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 2.9051 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 1.6347 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 -1.5010 2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 -2.5672 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 2.8880 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 2.1216 2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 0.5374 3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 0.7016 3.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 -3.0040 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 -2.3503 1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 3.3541 -3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8228 4.1355 -2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4724 1.0126 -3.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0096 1.8250 -2.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5226 0.5824 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9405 -1.5806 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2269 -2.7546 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 -2.7685 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6503 -1.2016 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9336 -1.4888 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4323 3.5481 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9402 3.5014 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8567 3.4088 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 -2.4167 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6619 -1.2102 -2.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3989 -4.1728 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5897 2.3984 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 -1.7160 2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6874 -3.1279 -3.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0739 0.6613 3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 -4.6064 -2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 5.3489 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0612 0.5424 2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8580 -2.1860 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1052 1.8043 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8920 -0.9085 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 15 2 0 0 0 0 4 22 1 0 0 0 0 4 74 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 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 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 51 1 0 0 0 0 17 52 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 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 31 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 1 0 0 0 0 27 67 1 0 0 0 0 28 32 1 0 0 0 0 28 66 1 0 0 0 0 29 35 1 0 0 0 0 29 68 1 0 0 0 0 30 34 1 0 0 0 0 30 69 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 70 1 0 0 0 0 33 35 2 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 36 38 1 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 38 77 1 0 0 0 0 39 40 1 0 0 0 0 39 78 1 0 0 0 0 M END > 60184578 > 1 > 1 23 26 35 4 10 11 16 31 32 9 34 39 5 6 29 36 12 19 38 37 25 7 2 8 18 17 30 28 21 24 27 15 33 20 13 14 22 40 3 > 49 1 -0.19 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 -0.56 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 -0.57 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 -0.15 39 -0.15 4 -0.68 40 0.19 5 -0.66 6 -0.81 66 0.15 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 0.4 75 0.15 76 0.15 77 0.15 78 0.15 9 0.28 > 7.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 35 rings 6 19 21 28 30 32 34 rings 6 31 36 37 38 39 40 rings > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396580200000001 > 121.6824 > 50.837 > 10006869 2 18187925140603301428 11093857 51 17983894260735967814 11297750 10 18052264990385926774 11421498 54 16700296804258757660 11828422 8 16228889061892281124 11828532 37 17023470884439587875 12422481 6 18408600378991234619 12608794 3 18196909254129011014 12633046 712 15069496802776458513 12977781 61 17976529525473004334 14068700 675 17272306642734738710 14117953 113 18272374174476669310 14725015 67 18192434073805028590 15131766 46 16842452834734733040 15183329 4 18343310271292176497 15444296 9 18409442562101282508 15840311 113 17916600722259207083 18365409 1 17487608861190532967 19319366 153 15984819312077233134 1979834 28 18342471356098528199 20465049 17 8214144057794069330 20511986 3 17131829868011102983 20587220 17 17560518396509024437 20715895 44 18411702105820591595 21223535 225 18040988494374850669 22223350 30 16082511044753316891 24893992 56 17022621993027921707 3380486 77 17822020830279084762 394071 54 18410584976732371539 404807 78 13326276144300810885 4144715 1 17097223950696880811 4340502 62 17632577149755501530 437795 51 9943519730698725675 6523845 18 17632863015080384228 > 783.36 16.02 4.11 2.74 31.55 0.33 0.98 1.01 -9.14 -2.89 3.41 -2.25 0.29 1.22 > 1694.705 > 432.3 > 2 5 10 $$$$