71117508 -OEChem-04232418223D 43 46 0 0 0 0 0 0 0999 V2000 -2.1372 0.3054 2.1665 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9948 -1.1005 0.5228 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 -1.5752 -0.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7703 -1.7587 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 -2.4581 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6416 -0.6299 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9588 -0.4143 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3739 -0.9606 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 -1.5648 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 -0.0106 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5513 -0.5947 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0865 0.1437 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0669 1.4412 0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7684 -0.1280 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 -0.2657 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7292 2.4670 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4306 0.8978 -1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4111 2.1953 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 0.0123 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 0.3432 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4504 -0.6701 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8894 1.6796 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8061 -0.3470 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2449 2.0029 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2032 0.9895 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 -0.9795 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5646 -2.4896 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -3.3457 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1763 -2.7512 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3910 -0.7595 2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 -1.9189 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3201 -2.2438 -1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 0.7815 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5429 1.6680 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7944 -1.1345 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7146 3.4772 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9621 0.6862 -2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9270 2.9939 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1566 -1.7167 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1544 2.4809 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5523 -1.1359 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5543 3.0436 -0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2587 1.2412 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 15 19 3 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 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 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 71117508 > 0.6 > 1 6 7 9 3 10 4 5 2 8 > 37 1 -0.57 10 -0.15 11 0.02 12 -0.14 13 -0.15 14 -0.15 15 -0.02 16 -0.15 17 -0.15 18 -0.15 19 -0.07 2 -0.66 20 0.07 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 0.05 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 0.3 40 0.15 41 0.15 42 0.15 43 0.15 5 0.26 6 -0.24 7 0.71 8 0.44 9 -0.3 > 2.6 > 6 1 1 acceptor 1 3 cation 5 3 6 9 10 11 rings 6 12 13 14 16 17 18 rings 6 2 3 4 5 6 7 rings 6 20 21 22 23 24 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 043D2AC400000001 > 44.7222 > 30.549 > 10 15 13767929018089910446 10066227 112 18410291415364437316 10209105 3 18193275188739746726 10299344 5 8934999278775159768 10554248 39 18059580157541199974 10577160 183 18059846230364994334 10669705 176 18342174474968658087 10674148 151 13183019627873012671 10763959 59 18409729603783682168 11181472 205 17968665913602238460 11315181 36 17704078438523726010 11386260 185 17560808762717585840 11991303 11 17418086671966685446 12236239 1 18411421752421104082 125118 31 18113622318109705948 12760667 363 9943518627040129045 13257819 101 18261949649004788743 13540713 4 17058068159514694635 13668630 136 11671790368895803756 13673619 4 11239993451842647843 13685833 64 9223231845512991374 13690498 29 17701807998774068423 13782708 43 12175620655332101972 13911987 19 17918272026861769735 13914758 101 18408322177402004594 14178184 131 8141782998758976145 14251752 14 18342174471111079018 14251764 18 12179848307974936962 14344974 204 8430011188814656033 14444916 359 14056998287760507496 14556957 393 16845305959143384456 14729087 3 18260546727633107500 14767858 380 17131832053579536307 14849402 71 12324827716290858614 15142383 8 18261110773684079380 15183329 4 18272930518622624736 15352257 5 10087641503044420468 15461852 350 18272930561688661151 15604295 49 18338793542209316524 15716309 27 9295289447470992886 17093844 174 18114181972857535419 17780758 139 11963389627368847367 18643901 69 12679459786372587937 20105231 36 12324241634086374328 20281389 69 18408044026271051648 20511986 3 18130219454636165574 21033648 29 18042112310953411972 21130935 74 17022901263969329650 21150785 3 17418373601477709151 21424621 283 18114180839318335626 21623969 137 7925916989115737992 21859007 373 18261957332574589876 22122407 14 17895489119005089852 22288116 15 17274814796782848247 23424782 7 11455882569052490150 23522609 53 12974471902156341574 23559900 14 17131546262667265122 23569943 247 11021903113783813572 23576562 1 18198615721349232589 2838139 119 18408040710783548933 3103668 31 16413207879547467934 3383291 50 10087633801925732452 3633792 109 18272092630849404326 393628 194 18411142403301016805 4073 2 18115313414380342594 4093350 32 17458338603591881618 4169191 19 18412267207404551552 5104073 3 14346375552865098972 5385378 56 16008740282892616088 54039377 194 14835831937953244357 563151 97 17987245430358754289 58083652 198 12973892554186374943 5969126 39 14620798180200917835 6009941 240 17676212377037346672 6328613 192 18409728465258054720 636775 8 9079119994901609664 9953998 17 12252177455588989063 > 498.66 23.7 2.2 1.21 30.16 0.46 0.18 15.49 -5.42 -1.93 -0.54 -1.97 0.04 0.42 > 1094.603 > 268.4 > 2 5 10 $$$$