68947656 -OEChem-03292407123D 47 50 0 0 0 0 0 0 0999 V2000 6.8113 -0.0088 -0.8252 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 -0.7048 2.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 -1.2319 -0.0335 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2731 2.6552 1.3632 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 -2.5305 -2.3066 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6429 2.1089 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6673 2.0063 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3909 0.6439 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7596 1.8376 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9861 2.2924 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8186 0.4718 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 2.4826 1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5581 -0.5025 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4039 1.6303 -1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9049 -2.3603 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0033 2.1903 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2698 0.7428 -1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7164 0.0384 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2554 2.7425 2.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4404 1.5361 -2.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7417 1.8165 -2.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 -2.9944 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 -2.8357 1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6185 0.5800 -1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0650 -0.1244 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5162 0.1465 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2861 -4.1040 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0079 -3.9454 1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 -4.5796 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 2.7063 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 2.5729 2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 1.4078 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0313 2.4045 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1127 -0.9292 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5842 1.0766 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 -0.1739 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 3.0386 3.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2332 1.2453 -3.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5566 1.7453 -2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7966 -2.4088 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 0.7898 -2.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7645 -0.4610 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7239 -4.6079 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 -4.3169 2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 -5.4436 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6104 -3.0066 -3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6162 -1.7198 -2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 13 2 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 3 34 1 0 0 0 0 4 10 1 0 0 0 0 4 19 2 0 0 0 0 5 22 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 9 2 3 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 30 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 31 1 0 0 0 0 14 20 1 0 0 0 0 14 32 1 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 17 24 1 0 0 0 0 17 35 1 0 0 0 0 18 25 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 28 29 2 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 68947656 > 0.8 > 1 35 32 39 25 29 41 6 23 11 40 12 38 18 2 42 9 31 7 36 34 37 5 33 13 10 17 3 28 16 19 30 24 4 27 14 21 8 15 26 20 22 > 46 1 -0.19 10 0.31 11 0.03 12 -0.15 13 0.62 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 0.16 2 -0.57 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.4 5 -0.9 6 0.03 8 -0.01 9 -0.18 > 5 > 9 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 6 11 17 18 24 25 26 rings 6 15 22 23 27 28 29 rings 6 4 6 7 10 12 19 rings 6 7 10 14 16 20 21 rings > 29 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 041C0EC800000001 > 113.2192 > 45.706 > 10119406 146 18056771931983065926 10764073 3 15332432866369648470 11456790 92 11383535868356208581 11578080 2 17630041796253819280 11991303 11 18187937148419257367 121448 382 18270106920854064977 12160290 23 18338502131832916634 12788726 201 18193282012471569674 13052359 8 18408598158625017834 13149001 5 18270380802381610344 133893 2 17546154208836140497 13583140 156 16878237376647087184 13692115 46 17843434939741928551 13911987 19 18187646839016851828 14251757 5 18337387248580654063 14713325 29 18412832412411397918 15775530 1 17843955073673070368 17138139 8 17982692447345120775 17980427 23 13841141073773187313 1813 80 17768549522404817934 20587220 17 11534363428801773223 21033648 144 18410571804348211340 21033650 10 17273983433054381384 21049683 271 17328029175134105044 21344244 181 18200318693209775663 21792938 131 17344039920161193927 23419403 2 15547479727217615933 23559900 14 18342453730586590400 24893989 43 14580648499485299849 27425 322 17986971651526646624 4058900 60 18048591526464265581 437795 70 18127388259239310767 4409770 3 18412548729731748283 469060 322 17603877727517622929 5080951 261 18408599288697120274 59025328 239 16980371255989277959 59755656 520 18268999700071112088 6669772 16 18192152594881269974 6691757 9 18269827641449545314 7237137 82 18263651813221484828 > 568.72 8.86 5.43 2.28 18.09 6.83 0.27 -2.37 3.17 -9.2 -1 -1.52 -0.78 0.07 > 1264.207 > 302.8 > 2 5 10 $$$$