24237873 -OEChem-04242407183D 41 44 0 1 0 0 0 0 0999 V2000 -1.4944 -0.9024 -0.0011 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2259 2.5697 -0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 -2.3933 -0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 0.3957 -0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 -2.4474 0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9613 -0.2026 0.3706 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5381 -1.5116 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0444 0.9689 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1034 -1.9212 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5976 0.5811 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 -0.7386 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4215 0.1275 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 1.4703 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 0.7960 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 1.3277 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4264 -0.4059 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 -0.1874 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5063 0.6238 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5354 -1.4853 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1938 -1.8533 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3064 1.1001 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 1.9259 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 2.1624 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8638 -0.3512 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6083 -1.3787 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2224 -2.3265 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 1.8235 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2942 1.2955 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7635 -2.7097 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0967 -2.3352 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5845 0.2692 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0794 -0.6799 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7256 1.0455 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5639 2.5501 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1441 -1.6302 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1219 -1.6277 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 -0.5868 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -3.4525 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3742 1.2886 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3883 2.8117 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 3.1849 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 15 2 0 0 0 0 3 20 2 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 4 37 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 24237873 > 0.8 > 1 10 9 3 11 13 4 14 2 12 5 6 7 8 > 26 1 -0.08 10 -0.18 11 -0.14 13 -0.15 14 -0.05 15 0.71 16 0.09 17 -0.14 18 0.12 19 0.44 2 -0.57 20 0.54 21 -0.15 22 -0.15 23 -0.15 3 -0.57 34 0.15 37 0.37 38 0.37 39 0.15 4 -0.55 40 0.15 41 0.15 5 -0.73 8 0.18 9 0.18 > 4.2 > 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 10 11 13 14 rings 5 5 16 17 19 20 rings 6 16 17 18 21 22 23 rings 6 6 7 8 9 10 11 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 7 > 0171D73100000001 > 55.3287 > 40.742 > 10411042 1 18122344580834135762 10595046 47 18341050808645145521 10835480 77 18409157823140162437 11524674 6 16773797013592670343 11578080 2 13552624936367455692 12107183 9 17837498444640670625 12236239 1 18131634491266387409 12516196 113 18201718465953488593 12596602 18 17275106179742864139 12788726 201 17346328076530251961 12838862 33 18340187683717531096 13073987 5 18342177752282068209 13167823 11 18413106160461952327 13402501 40 18408042913721943931 13533116 47 18343301470033950256 13551218 46 18412263922139789415 13685833 64 18335143094372751409 14251764 18 18202568406560306955 14341114 176 18411141328893391605 14617045 38 18410298024954992190 15183329 4 18410854356996780585 15196674 1 18410573993752130142 15250474 111 18201143460064265319 15352361 1 18410292497289845094 15537594 2 18202281445913405678 15927050 60 17552072218736129988 17492 89 18268147544374070046 17834072 33 18411418427266727045 17844677 252 18410299081733809365 17857418 61 18412262843997379491 1813 80 17168145632747781677 19427546 62 18191307294062405648 1979834 28 17846213320258962022 200 152 18273213105716465649 20028762 73 18342454808096556030 20645477 70 18408321073447625434 21033650 10 16226607351826281420 21065198 48 18272658926002146281 21197605 99 18267870664749011766 21236236 1 18340769248444608001 21267235 1 18411987923209373390 21279426 13 18263640680719040141 21792934 111 18341601586793275153 220451 1 18343027722130568917 221357 26 18408603639003319792 22224240 67 18340761663574418696 23522609 53 18126878034267829057 23536379 177 18412263939430402513 23559900 14 18339354288384890777 239999 70 18273221902500318342 2871803 45 18260546710648319802 3004659 81 18260266339377873440 314194 84 18342737472372057719 335352 9 18410855469868213621 33824 294 18409728478696662720 338550 245 18335423533687694838 3421961 26 18412823612055076408 3545911 37 18409167726986099941 3633792 109 18337384956128239157 4073 2 18114186400958359106 4214541 1 18410573946818908109 4325135 7 18261114093108250124 4340502 62 18271517693926973320 46194498 28 17530965821266336260 465052 167 18272936003375106830 5104073 3 18413107251404803760 5283173 99 18115580448901615477 59755656 215 18334577918993690190 9709674 26 18334018323652190418 > 455.48 16.63 2.53 0.62 12.57 0.35 0 3.07 0.37 -2.48 -0.03 0.1 0 -0.09 > 989.635 > 250.4 > 2 5 10 $$$$