67192920 -OEChem-03282415423D 47 49 0 0 0 0 0 0 0999 V2000 1.3960 -2.8812 -0.1815 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 -3.1278 -1.6077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5859 -3.9859 0.7389 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0328 2.0926 -1.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0546 -1.9745 0.3257 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4799 0.9731 0.6999 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8752 0.9313 0.7320 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2657 -0.6904 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7262 -1.7490 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 -0.3501 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 -1.7299 1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1159 -0.8748 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6367 -0.9921 -1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3494 0.3277 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 0.6164 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 0.0377 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9826 -0.6525 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4357 -0.8365 1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1654 0.0185 -0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7312 0.7328 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6967 -0.2013 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0979 2.0570 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0290 0.1889 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4301 2.4474 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3957 1.5133 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4014 1.8751 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5255 2.6429 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1585 3.5915 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 -0.7293 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 0.1006 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 -2.0397 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 -2.3964 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 -0.8717 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3192 -1.7569 -1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5095 1.1520 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7062 -1.1482 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 -0.8313 2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4078 0.6636 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4311 -1.2373 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3602 2.7987 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2995 0.8774 1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7807 -0.5379 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7160 3.4783 -0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4330 1.8172 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8254 2.4234 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9748 4.1439 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8920 3.8436 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 4 26 2 0 0 0 0 5 8 1 0 0 0 0 5 31 1 0 0 0 0 6 14 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 26 1 0 0 0 0 7 41 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 18 1 0 0 0 0 11 32 1 0 0 0 0 12 19 2 0 0 0 0 12 33 1 0 0 0 0 13 17 2 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 67192920 > 1 > 1 28 52 3 45 55 37 27 13 47 30 44 11 54 22 29 2 24 26 39 4 35 32 36 7 12 41 8 20 25 21 33 50 10 17 40 43 46 18 6 34 49 23 9 38 42 14 51 31 16 5 48 53 15 19 > 44 1 1.45 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 0.31 15 0.16 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.65 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.62 27 -0.14 28 -0.3 3 -0.65 31 0.42 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.91 6 -0.62 7 -0.55 8 0.5 9 -0.01 > 8 > 10 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 20 21 22 23 24 25 rings 6 6 10 13 14 15 17 rings 6 9 11 12 16 18 19 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0401485800000001 > 67.8027 > 50.765 > 10 15 18335140891107295547 10280341 67 18129647730107491400 10904742 90 18411138065409291080 10906281 52 17631740362115965775 10939801 23 18409729582008282252 11135609 201 18335695065878321036 11273773 46 10159702395696430813 1200032 147 18260265274711248816 12539745 222 12396838014628054814 12592606 108 9367350331623012449 13248334 5 18267022748554176838 13533116 47 16951408702611853195 13782708 43 8718240440300944961 14114211 68 17846503621171958562 14294032 229 18129381677472149342 14344974 204 9005690171956740824 14359421 15 11887687160221747292 14394314 77 18409729594692866965 14461889 52 18259992561410455915 14565420 104 18259983756374025578 14617042 71 18413675703918946457 14849402 71 18408886269875508953 14931854 50 17632302276486741424 15152005 290 18339080505958136756 15152005 77 11603084103047496256 15183329 4 17704070686145024441 15188451 53 12540693717274342535 15198563 99 17338143548518809046 15419008 91 17677042427313462237 15685185 35 18267305507277287360 1577012 14 18342451569157497158 16067689 134 17753623639933273356 16989713 51 17130414904258442567 16992610 120 18189628284615770052 16994733 274 18408037420711947985 17899979 19 18411706508183805697 18393751 57 18040149626003407482 2026 5 8430314632997088609 20505436 4 18412257363931145486 20691028 202 18265893752049351092 21130935 74 17895476921814817675 21298829 104 18409729590693045532 21304304 249 8646775499677910608 21307412 95 13038904473354964109 23389318 12 18341601639213617167 23522609 53 17273710762923755249 23523787 8 16056881355964329702 23523788 1 13262939799390823440 23559900 14 9438818579455729143 24771293 8 18335137630736865285 25269216 80 17203037608454077207 270888 7 18411417345647125004 3246875 12 18409168835499151667 34797466 226 17988366966652742055 3918712 181 18200868574174145728 406291 66 8502377728154574540 4073 2 18334860520080313147 4169191 19 18341330016486123129 4340502 62 18040999484579196835 4403749 210 18334575755533063443 444735 82 18336830784608325693 5080951 261 16660640821876097179 5109719 28 18410022035100139033 54039377 194 9583249353302285672 54583773 228 18342449379858254709 5874358 3 13552049887844966753 59682541 52 16773807970175191294 6327066 14 18341333392218927092 6438161 24 9583518703005700452 6712543 237 15791724226742108992 9962374 69 17843952647017093727 > 547.53 25.93 3.69 1.12 12.23 0.54 -0.04 -29.7 2.48 -6.74 -0.23 -0.89 0.4 -1.1 > 1164.329 > 305 > 2 5 10 $$$$