51575721 -OEChem-04262420053D 45 48 0 1 0 0 0 0 0999 V2000 1.3108 1.7079 1.8869 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6024 -2.2838 -0.6073 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6036 -3.2876 -0.6872 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8675 -2.8808 -0.1289 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 -0.0444 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8494 -1.3779 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2507 0.6676 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 -0.2197 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3789 -1.2453 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 -0.0586 0.8185 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7555 0.8028 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4194 -1.2788 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1291 -0.3293 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2842 0.8493 -1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 -2.3588 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 1.1918 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 -1.6715 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8449 -0.9985 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2258 2.4088 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 1.1175 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7215 3.5517 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1780 2.2603 -1.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1976 3.4773 -1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9855 -1.8140 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -2.0989 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 0.1200 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 1.6731 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 0.0379 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4261 -0.9580 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4222 -0.8495 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7072 0.5998 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5536 0.3512 -2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2202 1.1003 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8405 1.7926 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0455 -3.0359 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -4.1382 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7223 -3.4103 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6215 -0.7411 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5338 -0.0775 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2849 -1.6563 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9162 2.4840 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 0.1940 -1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7491 4.4966 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 2.2040 -2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5853 4.3667 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 9 1 0 0 0 0 2 15 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 36 1 0 0 0 0 4 17 1 0 0 0 0 4 37 1 0 0 0 0 5 6 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 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 38 1 0 0 0 0 18 39 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 23 45 1 0 0 0 0 M CHG 1 2 1 M END > 51575721 > 0.6 > 1 2 > 28 1 -0.57 10 0.42 11 0.49 12 -0.17 15 0.74 16 -0.14 17 -0.04 18 0.14 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.52 35 0.45 36 0.45 37 0.4 4 -0.29 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 6 0.14 7 0.06 8 -0.12 9 0.2 > 2.2 > 10 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 3 2 3 15 cation 3 5 13 14 hydrophobe 5 3 4 12 15 17 rings 6 16 19 20 21 22 23 rings 6 2 8 9 10 12 15 rings 6 5 6 7 8 9 11 rings > 23 > 1 > 0 > 0 > 0 > 0 > 1 > 40 > 0312FBA900000001 > 76.6095 > 52.169 > 10162869 55 18197520562153492915 10165383 225 17545073435813398469 10369192 42 16911999212939948336 10871710 139 17898882241968768748 11370993 70 18048030779364583692 12054548 360 18195532708103899052 12173636 292 18196379112892979429 12403259 226 18200310047751623890 12403814 3 18335714856971550570 12422481 6 17974041408227254065 12553582 1 18192996134599382171 12714826 92 18411704296369593202 12716301 132 18267280098134070746 12730499 353 17760651365526787921 12788726 201 18186799201149885010 13140716 1 18197781217888493250 13681431 1 17612874107607417809 13911987 19 16390172673307587087 14181834 199 17112113695815659959 14251751 93 18260833657497781002 14713325 29 18262812769600349544 14955137 171 17976850849430678251 1601671 61 18336840779149606811 16752209 62 18263063500958659731 16945 1 18342450461087771570 17357779 13 18197196243632603591 1813 80 18046062932829045379 20691752 17 18121211241088998882 20739085 24 17979098272308815459 21285901 2 18270976699319089103 21330990 113 18269854076577391985 21524375 3 17972310711983516881 22182313 1 18129106636952072766 22907989 373 18408040718988303508 23557571 272 18409171025821429934 23559900 14 18058731279173482746 23566358 2 18128549167239836238 238 59 17470715616743489133 25 1 17836361545196085632 2748010 2 18271797991444081578 350125 39 18193851352755994122 352729 6 17980198586857799907 4409770 3 18410284787887170735 46194498 28 16898444467620161831 474 4 17617371784359148013 6287921 2 17334217226169066091 6442390 28 18194970639056824793 6992083 37 18126018280509110363 7164475 11 18335143115847802422 7237137 82 18339376235878438812 7364860 26 17259343800332920747 81228 2 18334856164423792625 84936 182 17549526423625390872 90316 7 18049413105887752867 > 452.52 6.42 4.01 1.41 6.49 0.33 -0.03 0.19 -0.62 -4.81 -0.87 -0.09 0.76 0.99 > 995.777 > 243.6 > 2 5 10 $$$$