54663954 -OEChem-04262411173D 59 62 0 1 0 0 0 0 0999 V2000 4.2944 -2.3393 -1.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 -0.1398 1.9788 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 -1.4631 -1.8467 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8724 1.4938 0.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4356 1.4824 0.0905 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.4212 0.0393 -1.3017 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4025 -0.3972 0.7965 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 0.3702 -1.9525 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4255 1.4974 -0.9783 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7660 -0.5038 -1.1286 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5004 0.5479 -0.3012 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5176 -0.3042 -2.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0585 1.0658 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 -1.3468 -1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 2.8171 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0754 -0.0339 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6584 1.5271 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 -0.5699 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 3.7375 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4622 -0.0495 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9494 0.9449 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7762 -0.6271 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1952 -0.9635 1.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9076 -2.4455 2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9261 0.1623 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8595 -1.9864 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1591 -0.4075 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0927 -2.5562 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2425 -1.7668 1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1016 2.2146 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 0.7683 -2.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 2.4343 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1962 -1.1716 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 1.0544 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1238 0.1170 -3.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5910 -1.3904 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4824 -0.7445 -2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1345 -1.8580 -2.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6857 2.7640 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 3.2585 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 2.3167 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 4.7247 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 3.3823 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 3.9020 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4801 1.3443 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8509 -0.2779 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -2.8628 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2488 -0.8046 1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 -0.4280 2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8562 -2.6212 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1277 -2.9945 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5238 -2.8624 2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9741 -2.6176 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0950 0.1393 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1575 -3.6143 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2021 -2.2117 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8726 3.2544 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5304 2.2257 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8096 1.8526 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 47 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 25 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 54663954 > 1 > 2 23 12 27 26 11 24 5 17 10 14 20 6 18 21 9 25 19 13 15 7 16 8 22 3 1 4 > 34 1 -0.68 11 0.33 12 0.3 13 -0.03 14 0.28 15 0.27 16 0.57 17 -0.15 18 0.62 2 -0.57 20 -0.01 21 -0.15 22 0.03 23 0.3 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.28 4 -0.36 41 0.15 45 0.15 46 0.37 47 0.4 5 -0.81 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.47 7 -0.73 9 0.41 > 7.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 5 8 9 10 11 rings 5 6 8 9 12 13 rings 6 22 25 26 27 28 29 rings 6 6 13 17 18 20 21 rings > 30 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 03421B1200000002 > 89.1498 > 56.293 > 10 15 17989483048295942520 10319926 262 18412269406744454615 11796584 16 18260552216638144187 12107183 9 18115024092023556833 12166972 35 17530963558398546490 12403259 118 18059858385311916849 12422481 6 17846206770222455544 12596602 18 18335137617746507280 12633257 1 18200868578141246326 13533116 47 18114462378556038521 13583140 156 18336252501547356797 13782708 43 17967530185771180723 14251751 18 17967529069042532994 14739800 52 13830137165502472914 15301273 46 17988924436676162676 15475509 35 18113899415696902282 17349148 13 17022911189786033305 17980427 23 16773216505343839988 1813 80 17967821543710025276 19377110 9 13902191474401551119 19438510 23 13182436899379174938 19784866 240 17458062655414971722 1979834 28 17489597753043987830 20775530 9 16372670861885243138 21033648 144 15482671273560958021 21033648 29 17418381259863437801 21344244 78 17989488541269366912 21421861 104 18270965764295104924 21792934 111 17703238330452139739 21792938 703 15937266644912976929 21859007 373 18263636282731175125 21987483 16 17837486720224711611 22149856 69 16055500399852744903 23522609 53 17241918421970365645 23559900 14 18201453440775089005 23569914 152 14205558801105387683 2838139 119 12247676097876602410 3004659 81 18188225259183393422 3411729 13 18195813092586833956 3472631 163 13183016341520995090 3886686 26 17329706518809132026 463206 1 16805606992495006962 5104073 3 18340780337828322097 960060 61 15502380062058733670 9896288 288 17911796878326458216 > 578.97 15.38 2.95 1.97 8.06 1.12 0.63 -8.05 -8.28 -0.61 -1.18 -2.71 -0.84 -0.07 > 1248.505 > 320.8 > 2 5 10 $$$$