71114180 -OEChem-04262403283D 73 76 0 1 0 0 0 0 0999 V2000 -0.3823 -1.0858 -1.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7353 -0.6458 0.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5778 -1.4454 -2.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3402 1.1937 1.8925 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 3.9098 -0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2785 3.3064 0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 -4.6717 0.1425 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 -2.4078 0.3744 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 0.3461 0.7871 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2173 -3.3368 0.4949 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 1.6133 -0.2572 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 2.8240 -1.8170 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 -1.6877 1.1351 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3215 -2.7747 1.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 -3.8910 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 -3.8105 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 -0.7923 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4589 -1.8357 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 1.3595 0.0845 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4598 -2.7717 -0.6094 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0784 2.7415 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 2.7652 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 1.3902 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3654 -2.0059 -1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5348 2.7374 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 1.6410 0.0486 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6474 2.8184 -1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5809 2.7753 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2863 0.5824 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 2.6836 1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9271 2.7619 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7793 -0.8191 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1154 3.0184 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1871 2.6697 2.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 2.7083 1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3302 -1.5950 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7596 -1.3380 -1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8614 -2.8898 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2908 -2.6327 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -3.4087 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 -1.0996 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 -3.1337 2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7123 -2.4488 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1676 -4.8730 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 -3.6846 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 -4.1243 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 -4.4244 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 1.0668 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 0.4664 1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 -3.5599 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 3.0739 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6901 3.4798 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1060 -2.6741 -2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9011 -1.1906 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9469 -3.9501 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6189 -3.9209 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 1.8104 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6491 1.4527 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 2.8518 -2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5297 2.8583 -2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2213 0.8082 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.6248 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0604 2.6503 2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7245 2.7908 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1858 -0.9678 -3.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4323 2.6270 3.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2461 2.6957 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1233 -1.2005 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 -0.7453 -2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2937 -3.4891 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 -3.0247 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6821 4.7811 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6746 -4.8637 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 24 1 0 0 0 0 3 65 1 0 0 0 0 4 23 2 0 0 0 0 5 33 1 0 0 0 0 5 72 1 0 0 0 0 6 33 2 0 0 0 0 7 40 1 0 0 0 0 7 73 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 49 1 0 0 0 0 10 20 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 11 23 1 0 0 0 0 11 26 1 0 0 0 0 11 57 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 60 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 19 48 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 27 2 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 28 1 0 0 0 0 25 30 2 0 0 0 0 26 29 1 0 0 0 0 26 33 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 34 1 0 0 0 0 30 63 1 0 0 0 0 31 35 1 0 0 0 0 31 64 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 38 1 0 0 0 0 36 68 1 0 0 0 0 37 39 2 0 0 0 0 37 69 1 0 0 0 0 38 40 2 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 39 71 1 0 0 0 0 M END > 71114180 > 1.4 > 1 29 75 27 70 54 14 35 79 56 48 24 20 38 39 55 23 69 34 10 73 85 84 80 67 8 49 32 51 33 81 26 83 64 15 2 58 11 45 7 44 52 17 19 77 25 65 46 6 4 36 82 18 53 30 9 61 16 76 66 31 21 78 63 68 43 40 50 5 60 74 28 71 57 22 47 3 12 41 13 62 59 37 72 42 > 54 1 -0.57 10 -0.99 11 -0.73 12 0.03 13 0.36 16 0.3 17 0.57 18 0.57 19 0.36 2 -0.57 20 0.33 21 0.18 22 -0.18 23 0.57 24 0.28 26 0.36 27 -0.3 28 -0.15 29 0.14 3 -0.68 30 -0.15 31 -0.15 32 -0.14 33 0.66 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.08 49 0.37 5 -0.65 55 0.36 56 0.36 57 0.37 59 0.15 6 -0.57 60 0.27 63 0.15 64 0.15 65 0.4 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.53 70 0.15 71 0.15 72 0.5 73 0.45 8 -0.66 9 -0.73 > 15 > 19 1 1 acceptor 1 10 cation 1 10 donor 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 donor 3 5 6 33 anion 5 12 22 25 27 28 rings 5 8 13 14 15 16 rings 6 25 28 30 31 34 35 rings 6 32 36 37 38 39 40 rings > 40 > 4 > 0 > 0 > 0 > 0 > 1 > 8 > 043D1DC400000001 > 81.8044 > 96.581 > 10581848 31 18272646801504181250 10675989 125 18334006211945103578 1100329 8 18195248810628444578 11513181 2 18342745134536003943 12788726 201 18265324195776170593 140371 6 18045789154217535549 14068700 686 18267872872730973340 14790565 3 18265903453757194881 15001296 14 18261392204661318459 15276724 80 18411985758751902935 15320467 1 18121784095426499182 15351339 4 18336531807613068779 15815584 197 17690300608281393070 16112460 7 18197225750026453992 19301679 30 18336834211971109915 19958102 18 18334287673730515789 20764821 26 18337393738370820046 23559900 14 18340767040841701128 244849 19 17417796379385192504 3298306 158 17681842799678213794 469060 322 17385448722201152733 6036956 94 17975142251295099252 6669772 16 18336829685096334160 > 757.19 13.61 6.82 1.59 6.47 1.97 0.15 -2.17 1.6 -0.4 -0.2 -1.72 -0.22 -1.58 > 1621.227 > 417.5 > 2 5 10 $$$$