57244250 -OEChem-04252421393D 50 53 0 1 0 0 0 0 0999 V2000 4.1265 2.2172 -0.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 -0.0384 0.2209 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2159 -0.8868 -0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8744 -0.7571 -1.0966 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1297 0.1431 -0.3094 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 -2.0810 0.5986 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5998 -3.2765 1.2544 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8998 0.4202 -0.1599 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4300 0.1972 -0.0757 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4961 1.3892 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1810 1.5241 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2449 2.7179 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 2.5254 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7226 -1.9481 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2421 -2.0547 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8196 -0.9461 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2074 0.0922 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 -2.0985 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8496 -1.0415 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 1.1706 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 -1.0836 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 1.1366 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 0.0084 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3786 3.2170 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1134 -0.5469 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6482 0.8743 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6892 -0.2113 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6212 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7059 0.9300 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2632 1.3595 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9870 1.9507 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9275 3.2368 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9739 3.3637 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0956 2.1712 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2493 3.4882 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6128 -0.4124 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3072 -2.9277 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 -1.7340 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5480 -2.4491 0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5998 -2.7669 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 2.0623 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7621 -1.9480 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9449 -3.9991 1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4868 -3.5922 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 4.0076 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9393 2.7968 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 3.6515 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1760 -0.5142 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 0.0689 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8338 -1.5854 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 24 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 36 1 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 57244250 > 0.8 > 1 5 9 15 2 14 12 11 8 6 4 3 16 13 19 7 20 10 18 17 > 25 1 -0.36 14 0.37 15 0.27 16 0.72 17 0.31 18 0.41 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.28 25 0.28 3 -0.84 36 0.36 4 -0.9 41 0.15 42 0.15 43 0.4 44 0.4 5 -0.62 6 -0.62 7 -0.9 8 0.37 9 0.27 > 4.6 > 10 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 7 donor 4 3 5 6 16 cation 6 17 19 20 21 22 23 rings 6 3 4 8 9 14 15 rings 6 5 6 16 17 18 19 rings 6 8 9 10 11 12 13 rings > 25 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 03697A5A00000001 > 102.0708 > 50.803 > 10595046 47 18341329002118941366 10906281 52 18260562143104013910 11089746 13 18409448085767101340 12107183 9 17907295451192962003 12236239 1 18413105052666377502 12644460 14 17749384811383522098 12788726 201 18271794740803490207 13140716 1 18261112980642940768 13583140 156 18041290859507720361 13631057 29 18339356474628817135 14739800 52 18127110082776286888 14790565 3 18334862731434342036 15183329 4 18271531884335557942 15196674 1 18410574032522971380 15420108 30 17263017853251002200 17492 89 18339641132192586075 17844677 252 18341338884817447468 18681886 176 18201995539189776186 20511986 3 18338498756342108121 20715895 44 17474665054190226729 20739085 24 17894354358701625932 21033648 144 17895186753217137862 21033650 10 18056790747738767708 21267235 1 18411985797406647559 21709351 56 18409445877805654564 21781055 127 16699772225685629243 22393880 68 18341891878952598773 23402539 116 18272085006754608741 235170 7 16916801719860994869 23557571 272 17704071789460521395 23559900 14 17774160085122040758 245318 6 17533793859794489332 25147074 1 18336535015342209147 266924 1 18411125927684500223 335352 9 18335141978092847710 3472631 163 18271247123656209293 34797466 226 17273986907134310244 350125 39 18334012766349884604 4214541 1 18341895181908972077 474 4 18259987063134287603 5104073 3 18187925122837519464 54446538 1 18412543223409354628 59755656 215 18129669586794269918 6034566 193 17388561554856029892 6328613 192 18187657955146328156 633830 44 18410008866698761046 67856867 119 18337660958314152258 9981440 41 18262514930513528699 > 477.84 12.72 3.31 0.99 3.1 0.75 0.03 5.3 -2.28 -0.42 0.71 -0.18 -0.21 -1.99 > 1030.762 > 261.3 > 2 5 10 $$$$