1863204 -OEChem-05142413593D 37 39 0 0 0 0 0 0 0999 V2000 1.9686 2.1464 0.4183 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7384 2.8883 -1.2191 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0845 -2.5662 -0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8034 -2.2612 -0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0186 0.8378 -0.3316 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2426 -1.0656 0.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 0.5145 0.0705 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 1.0107 -0.3402 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9399 -0.3554 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7661 0.9656 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5455 0.1482 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8442 2.1201 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 1.4982 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 -0.4055 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 0.5793 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 -1.7918 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 1.4228 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 -3.9681 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 -0.1675 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3935 -0.2238 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2268 -1.1865 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5226 -0.6871 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3421 0.5468 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1520 -1.0098 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1757 -0.8771 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0150 1.1429 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7080 0.9141 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0487 2.3442 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9760 3.0231 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 -0.4249 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 1.6796 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9002 -4.4324 -0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 -4.1309 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -4.4168 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9701 -2.1320 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4697 -1.1666 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0168 1.3018 -0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 17 2 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 4 16 2 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 19 2 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 30 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 1863204 > 0.8 > 1 35 44 11 41 47 22 4 38 45 46 42 9 28 43 29 15 39 6 19 32 48 27 24 37 7 25 31 8 34 17 36 30 21 18 23 26 33 5 20 40 12 14 10 3 16 13 2 > 27 1 -0.08 11 -0.18 12 0.18 13 -0.14 14 -0.09 15 0.1 16 0.81 17 0.5 18 0.28 19 0.71 2 -0.38 20 0.05 21 -0.15 22 -0.15 23 -0.01 3 -0.43 30 0.37 31 0.37 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.28 6 -0.57 7 -0.49 8 -0.49 9 0.18 > 7.6 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 11 13 14 15 rings 5 5 20 21 22 23 rings 5 9 10 11 12 13 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 001C6E2400000001 > 69.9993 > 45.887 > 10411042 1 17980764836238446902 10835480 77 18336820910578719709 10906281 52 17968676993494540913 11421498 54 16773527585540204186 114674 6 18261958453134480906 11719270 70 18412538813074261642 11963148 33 18334288803545181418 12107183 9 17624708860248606881 12166972 35 11891328751163671574 12236239 1 17417813958939346793 12293681 25 17896907420322225354 12516196 113 18410855495063406857 12596602 18 16916503774180004329 12623949 98 18200323125552682935 12730499 353 18412548725563238690 12838862 33 18268973410613346544 13073987 5 18342183237587788345 13140716 1 18196365047328161656 13383665 225 18042141868027333332 13402501 40 18334294288043312017 13533116 47 18202563952083232739 13836976 161 18335706082928364804 13911882 115 18335990817331643811 140371 6 18260559939084820613 14386348 63 18259706705260478523 14617045 38 18411705395617463710 14790565 3 18122627429408986692 14863182 85 18335710455146972166 15081414 286 18335709329844648997 15196674 1 18338235960330908131 15537594 2 18060696204207639383 17492 89 18194961834157589978 17859628 70 18270965631183300110 1813 80 17312827061217886189 19427546 62 18267021850752063376 1979834 28 18410576218545261064 20645477 70 18409728426355533226 21033650 10 16299517046069587381 21065198 48 18060145289032247185 21197605 99 18194688287590703371 21267235 1 18409172112332364400 21279426 13 18118116979867662621 21285901 2 18113335284611526733 21521721 280 18200313346429088344 21623969 137 18409733984343764739 221490 88 18194962942374989206 22224240 67 18200305641141422144 22956985 138 17753315492961188658 23402539 116 18187640345025585249 23557571 272 17676767578448084589 23559900 14 18338510954313336905 239999 70 18113900468127101456 3004659 81 17603586352277791884 335352 9 18341333375276408884 33824 294 18411418410451030242 3421961 26 18340487759638490011 350125 39 18410572907853664308 3545911 37 18411139164625461385 4073 2 18260835933957315283 42630746 31 18272371971153295054 4340502 62 18272088327070224860 465052 167 18040712584968497080 5104073 3 18339077060603172729 5283173 99 17822844278621130941 5486654 2 18340210794889097692 59755656 215 18410578375114546998 621550 34 18410004438534887068 7399639 24 18337377301979981764 9709674 26 18335144180894274595 > 447.59 14.5 3.24 0.8 17.38 2.3 -0.07 0.11 1.92 -3.79 -0.9 0.08 -0.2 1.45 > 944.353 > 254.4 > 2 5 10 $$$$