70521982 -OEChem-04192415403D 57 59 0 0 0 0 0 0 0999 V2000 -4.7565 0.2158 -1.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -3.4851 0.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8824 2.2999 1.6168 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6965 -0.4170 -1.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9571 1.6987 -0.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7815 0.8976 -0.5393 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 -0.6215 0.8194 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 -1.6849 0.7128 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8218 1.5695 -1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8219 1.9613 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3437 1.3673 -1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7260 1.0829 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5134 0.3523 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0808 -0.0778 0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 0.1729 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4969 -1.9745 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3622 -0.3251 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2535 -2.4821 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1576 -2.2819 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 -1.4213 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4722 -0.5602 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2353 -1.3608 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 -0.8661 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 0.5043 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7704 1.2629 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6855 -0.1074 -1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8131 0.9570 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4322 2.0074 2.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4849 -1.5201 -2.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0031 2.8360 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3644 0.6256 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2817 2.3236 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5500 3.0190 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7899 1.8078 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8506 2.3126 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1597 0.6475 -2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1096 0.0964 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2439 1.5413 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7801 -0.8278 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0966 0.7834 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8044 1.2270 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3801 -2.5943 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5118 0.3354 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 -3.5461 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 -0.8801 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 -1.9465 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3639 -1.7050 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 0.7848 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4629 2.9345 3.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4517 1.6209 2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 1.2842 3.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3883 -1.6224 -3.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6557 -1.3331 -3.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3672 -2.4594 -2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9751 3.3207 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2188 3.5517 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8959 2.5336 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 19 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 27 1 0 0 0 0 5 30 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 3 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 70521982 > 1.2 > 5 74 59 53 2 54 6 49 24 35 25 29 71 70 58 44 18 52 57 41 62 46 56 7 38 75 73 60 20 9 4 33 51 43 67 36 55 27 64 34 72 68 37 50 15 63 65 61 48 30 10 12 17 28 19 45 42 3 21 1 39 32 22 40 11 66 31 26 13 16 47 8 69 23 14 > 36 1 -0.57 11 0.3 12 0.3 13 0.57 14 0.43 15 -0.05 16 -0.05 17 -0.04 18 -0.04 19 0.62 2 -0.57 20 -0.14 21 0.03 22 -0.18 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.08 28 0.28 29 0.28 3 -0.36 30 0.28 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 6 -0.66 7 -0.57 8 -0.28 > 10.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 5 6 9 10 11 12 rings 6 21 23 24 25 26 27 rings 6 7 8 15 16 17 18 rings > 30 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0434147E00000005 > 121.4868 > 45.683 > 10 15 16443070478677875663 10816530 90 17822582685174484924 10939801 23 16009041595954132014 11386260 185 17917997179020123008 13673619 4 12535622770169467675 14117953 113 18333454231105846868 14216079 64 10231753397233287777 14251764 18 15864076481448425807 14931854 50 18202284671834946985 150020 25 18272090505019824119 15183329 4 16988847172257932817 15392192 104 13479146687011566704 15530120 55 16628535128914633325 15684393 108 12535342432778952512 1577012 14 17675922114362661587 16994733 274 17749105570296109817 1768 4 18334020480649082209 18335252 114 17988926652272684448 20105231 36 16128647571575059351 2026 5 10735873968437591797 21033648 29 18187643647940059354 21298829 104 18334014956978416925 21585481 104 17274267137061102241 21585482 111 18189058771610123980 22149856 69 7997974599937954742 22864921 267 13335009444568932473 23559900 14 18201448021138550946 23576562 1 18270953666200589517 24771293 8 17603587392814587613 3663271 9 14562536197411925449 3918712 181 18334011726778258476 44249763 50 18337658811300164727 5470011 282 16702015396719885061 5718773 13 10735878374424229205 59682541 52 17060619997263863618 6201460 15 11885189009816381628 6289498 60 16371845129254845885 6327066 14 18335701663016873735 636775 8 11240003381944264096 6712543 237 13334740116171289281 > 573.1 27.86 2.91 1.95 31.37 0.63 -0.28 -23.32 -12.13 -1.85 0.51 -2.84 -0.55 3.99 > 1208.927 > 322.6 > 2 5 10 $$$$