23604937 -OEChem-04182421263D 49 51 0 1 0 0 0 0 0999 V2000 1.5220 0.6569 1.5375 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8860 2.3220 -0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 0.4484 2.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 1.8353 1.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1056 0.1601 0.5665 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 -0.7155 1.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 -0.9293 -0.1925 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0361 -0.7971 -0.2728 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9303 -2.2795 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 -1.9863 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 -3.4441 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 -3.3339 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9954 1.4506 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4967 -0.1301 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 1.5958 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4881 -0.0420 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3810 1.2937 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8268 0.6527 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 1.3284 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0152 -0.0263 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 1.3246 -1.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0447 -0.0299 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8856 0.6456 -1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 -0.9216 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 0.0935 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0078 -2.4520 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 -2.3595 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 -1.9360 -2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7493 -1.9311 -0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 -4.3915 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7214 -3.4687 -1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 -4.1405 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6355 -3.4834 0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 1.6708 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 2.2425 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7853 0.6463 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6385 -1.0387 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6078 0.9354 -2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 2.6247 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3107 -0.8610 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5028 -0.1697 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9992 1.2833 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 -1.5737 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8168 2.1149 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 1.8726 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 -0.5644 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 1.8520 -2.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9694 -0.5600 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6871 0.6427 -2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 44 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > 23604937 > 0.8 > 14 70 96 59 95 81 101 62 66 54 27 38 37 104 98 85 8 79 13 5 44 74 49 91 39 71 77 99 93 84 17 67 43 51 33 97 53 65 3 48 69 72 16 56 60 7 45 80 75 103 83 4 61 36 50 20 52 28 18 102 19 58 30 94 34 11 78 23 87 22 41 100 10 76 64 57 68 42 90 92 35 88 89 24 21 26 55 1 46 25 29 82 31 47 73 86 15 63 6 9 12 32 40 2 > 24 1 1.45 13 0.27 14 0.27 17 0.28 18 -0.01 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.65 4 -0.65 43 0.42 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 6 -0.91 7 0.27 8 0.36 > 6.4 > 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 18 19 20 21 22 23 rings 6 5 13 14 15 16 17 rings 6 7 8 9 10 11 12 rings > 23 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 01682EC90000000E > 35.3424 > 45.689 > 10165383 225 18270420346598470819 105312 117 18410009940050006575 10759866 29 18040433270059499936 107951 10 17894922827366665650 11370993 70 18410016511429142798 12236239 1 17967250910445291024 12363563 72 16415214385737185176 12403259 415 18201434813686575001 12467345 10 17603589633891074052 12596602 18 16660646310337437427 12714826 92 18055651752471345042 12788726 201 17827073214573048378 12892183 10 14996561729781766701 12895836 83 18335991968747032188 12895837 130 17753911694498583748 13149001 5 17845933064751841424 133893 2 17979082582740405723 13583140 156 16588020238770423751 14251751 93 18187085087289967406 14251757 17 18198081217407187950 14341114 328 17022624173727056609 14957384 54 17967525783445241076 15163728 17 18263089812313592941 15664445 248 16538480947321877070 16752209 62 18267290113824172767 18186145 218 17775279495565030977 20645476 183 18261107499811308514 21069387 34 14117530864965769988 21250096 35 10447925066191081885 21524375 3 18408881828483250747 21756936 100 17313955254753263300 22393880 68 17560220467549630085 22907989 373 18120929766254460087 23114952 82 18122342376845253269 23493267 7 18113901576170628795 23559900 14 18192986020225810587 2637199 183 18113340803865989300 3298306 158 18343865493798066310 340366 18 18261402148148905878 3472631 163 17168699722890695917 3729539 64 18055372257437901686 458136 41 18340492145475170147 5161694 15 17989207092146465480 633830 44 16877946083416686076 7226269 152 18060700576980166736 7288768 16 15649599296578712828 81228 2 17693917993047224027 > 449.61 9.46 2.96 1.66 1.75 2.76 -0.66 -5.6 2.71 -2.34 0.82 1.43 -0.56 0.15 > 922.777 > 258.3 > 2 5 10 $$$$