65181 -OEChem-03182422133D 38 40 0 1 0 0 0 0 0999 V2000 -5.7044 2.1018 0.7303 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.3461 2.2075 0.9908 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1313 -0.7732 0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0757 0.3326 0.4252 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 2.6915 -0.6621 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4389 0.7087 1.2566 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 2.4249 -1.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3018 -3.2554 0.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 -2.3282 -0.7306 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4336 1.4407 -0.8168 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2164 0.3367 -0.1051 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0144 1.5534 -0.2607 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4179 -0.9709 -0.1414 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3319 0.1839 -0.2358 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1087 -2.0937 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -0.5128 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 -0.2745 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 -1.4388 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 -1.7676 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1364 0.8085 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2942 -1.5747 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5240 0.6869 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0917 -0.4873 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 1.2302 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2146 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0281 2.0060 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 -1.2968 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 -0.1411 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -1.8522 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0895 -2.3206 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5597 3.3653 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 0.6765 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 2.4577 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 -2.3393 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 -3.0344 0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0285 -3.2603 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7370 -2.4886 -0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1705 -0.5810 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 15 1 0 0 0 0 8 35 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 23 38 1 0 0 0 0 M END > 65181 > 0.8 > 2 5 14 38 45 40 28 44 41 36 18 42 43 30 27 39 34 33 4 12 13 26 22 9 37 1 17 6 10 29 7 32 24 25 20 15 3 16 8 21 11 19 23 31 35 > 30 1 -0.11 10 0.28 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.06 18 -0.15 19 -0.3 2 -0.18 20 0.18 21 -0.15 22 0.11 23 -0.15 3 -0.56 31 0.4 32 0.4 33 0.4 34 0.15 35 0.4 36 0.27 37 0.15 38 0.15 4 -0.34 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 0.03 > 4.2 > 16 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 cation 1 9 donor 5 9 16 17 18 19 rings 6 17 18 20 21 22 23 rings 6 3 10 11 12 13 14 rings > 23 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 0000FE9D00000002 > 60.7373 > 81.358 > 10062212 137 18272927220278074351 10595046 47 18339359781426139383 10616163 171 18269275827497496094 10759866 29 18410580621044858572 10906281 52 18041007288776944288 11756154 67 17619917158352680278 12107183 9 18050849922940938099 12236239 1 18411418418966949424 12422481 6 18043544815490569885 12553582 1 18117548536424742362 12670546 56 18272083902868944058 12788726 201 17775016652046213665 13073987 5 18412261753133897195 13167823 11 18412262848092198639 13533116 47 18412260662032907715 13583140 156 18114198431483203305 13785724 45 17835808490826936366 14178342 30 18123453132792745402 14739800 52 18059281193242025424 14790565 3 18343028753260694097 15196674 1 18412827980194597557 15250474 111 18341601655428777967 15256400 18 18269274564781631993 15442244 35 18338517439391550498 17349148 13 17988923349289996191 17492 89 18411140246699711911 17818456 19 18129383700432575825 17844677 252 18408895039955517123 1813 80 17313104120899293908 18335252 114 18262788559635275629 20511986 3 18271792536777749088 20645477 70 18186797002496114930 20715895 44 18196653987196110985 20739085 24 17968094278919262476 21065198 48 18410856577004392111 21267235 1 18410582794330205646 21421861 104 18114170892590764258 23402539 116 18131346410820126621 23557571 272 17774453788081555165 23559900 14 17846229799721013758 23598288 3 18129663135753826663 2838139 119 18043804283323816885 3004659 81 18343022151489583034 335352 9 18340207367135807303 34797466 226 17130719459750993260 350125 39 18339082566825052989 3680242 22 18269284478104468673 4214541 1 18413107255926487093 474 4 17896321505188993692 5104073 3 18411982455663427731 543358 83 18409732859194143382 633830 44 18113616777058282707 67856867 119 18411975901648834984 8272917 22 18408044013718816502 9709674 26 18341620338330572742 9971528 1 18335417959326241084 9981440 41 17398950968949667153 > 440.94 11.86 3.03 0.93 3.16 0.18 0.04 -2.22 1.39 -1.05 -0.13 -0.28 -0.2 -2.15 > 930.331 > 253.5 > 2 5 10 $$$$