2941340 -OEChem-04252421333D 47 49 0 0 0 0 0 0 0999 V2000 -6.5131 -0.1454 -0.0742 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 0.0451 0.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0059 -0.1242 -0.6149 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 0.2626 1.9504 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -0.2739 -1.8298 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3569 0.1888 1.6966 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5020 -0.9651 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9943 1.0145 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2575 0.0920 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 -0.0351 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2794 -2.2785 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 2.3116 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 0.0226 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 -0.2184 -1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2717 -3.3604 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9408 3.3480 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3934 -0.1296 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7909 0.3000 2.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 0.6034 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 -0.8681 -1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3736 0.5978 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5553 -0.8736 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1585 -0.1407 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0639 0.6266 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4064 -1.1244 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5316 -0.6224 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2065 1.2324 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8293 0.6059 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 -2.6458 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 -2.1108 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 2.7428 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2266 2.1020 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 -0.3228 -2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2987 -3.0472 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1935 -3.5822 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0746 -4.2827 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 4.2596 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1601 3.6124 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8056 2.9684 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 0.4379 3.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4274 1.2393 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 -1.4576 -2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7779 1.1988 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1616 -1.4525 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1513 0.5059 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7383 0.2536 1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8557 1.6944 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 9 2 0 0 0 0 4 18 1 0 0 0 0 5 14 2 0 0 0 0 6 13 1 0 0 0 0 6 18 2 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 2941340 > 0.8 > 1 20 19 7 26 22 13 10 12 6 11 18 23 9 17 4 21 16 5 25 24 15 3 8 14 2 > 25 1 -0.36 13 0.11 14 0.14 17 -0.02 18 0.47 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.28 3 0.59 33 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.71 6 -0.57 7 0.37 8 0.37 9 0.41 > 7 > 9 1 1 acceptor 1 15 hydrophobe 1 16 hydrophobe 1 5 acceptor 3 2 4 9 cation 3 4 6 18 cation 5 3 5 10 13 14 rings 6 17 19 20 21 22 23 rings 6 4 6 9 10 13 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002CE19C00000001 > 80.7995 > 45.897 > 10554248 39 18059569144997471229 10670039 82 14563092451754484270 11796584 16 18060422438655566278 12236239 1 18273213105658274421 12596602 18 18113621201291361585 12788726 201 17489602146610649280 13140716 1 16199565000716643651 13533116 47 18334017172722241806 13675066 3 13830126217408737223 13955234 65 18040707061703942618 14022347 108 16343708768068980202 15183329 4 16773801390058524505 15196674 1 16486399010576416339 15238133 3 17418094295359353491 17844677 252 18260830358562166293 1813 80 18127417748853795838 18681886 176 13984668032134862142 200 152 16443342075382786221 21307412 95 14116980039489690300 21344244 181 17386298588006426299 21641784 216 17489044702890659001 22149856 69 15140961700270634285 23081809 10 18131627903097837495 23522609 53 17987541315178252625 23559900 14 18412537735000488578 23569914 152 16380804958692923087 3004659 81 17917999347846232294 335352 9 16559029394179890301 34797466 226 18113617906539553849 4072396 5 16558744572970086062 4093350 32 18187087247547702014 4340502 62 18411129260668676154 5104073 3 16629951248757633387 542803 24 18411135853400932869 58260988 647 18116440232603266626 59755656 215 15841563963605752389 633830 44 18040708147718627729 70251023 43 18188772726423102170 7495541 125 17846211185327334883 8509985 295 17346874533640372766 90127 26 17749102266838622197 > 463.13 14.79 2.28 1.7 14.86 0.07 -0.46 0.08 0.22 -7.06 0.63 0.12 0.16 -1.8 > 985.88 > 259.3 > 2 5 10 $$$$