45105431 -OEChem-04192403043D 50 53 0 0 0 0 0 0 0999 V2000 8.6651 0.9822 0.3514 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0931 -1.5655 0.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 -2.4983 1.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9600 3.2951 -1.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8826 3.2009 0.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8550 3.6204 0.5292 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5009 1.9086 -0.3013 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 -0.6742 -0.0704 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0895 -0.0463 -0.9011 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0755 -1.7672 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9543 -0.6702 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 -1.7504 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 -0.2747 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -2.6181 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 -2.6358 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2996 -1.9215 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3214 -0.9160 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 -3.6712 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6811 1.0628 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 -0.3148 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2571 -3.2073 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3296 -1.2108 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 1.4641 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5963 -1.1799 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0397 0.3250 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6618 -0.8096 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0037 0.5280 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3073 1.0382 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5893 -0.2029 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0325 1.3021 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3238 2.8719 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3437 2.0554 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8138 4.2802 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 -3.4138 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 -4.6414 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 1.8001 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 -1.1837 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 0.3813 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 0.2133 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0637 -3.7562 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1190 -2.2687 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8470 -2.1367 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 0.5681 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4232 -1.5528 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5760 -0.4289 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7683 2.2532 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 4.2428 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1594 4.6032 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6584 3.9747 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3007 5.1150 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 12 2 0 0 0 0 4 31 1 0 0 0 0 4 47 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 31 2 0 0 0 0 7 32 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 20 1 0 0 0 0 13 19 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 27 2 0 0 0 0 23 31 1 0 0 0 0 24 29 1 0 0 0 0 24 42 1 0 0 0 0 25 30 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 33 48 1 0 0 0 0 33 49 1 0 0 0 0 33 50 1 0 0 0 0 M END > 45105431 > 0.8 > 1 14 33 48 46 41 45 38 22 31 23 39 25 40 19 42 44 4 15 43 26 37 18 49 24 35 13 2 47 16 27 36 34 28 30 17 20 9 8 7 6 32 29 3 21 10 5 11 12 > 44 1 -0.18 10 0.03 11 0.37 12 0.62 13 0.12 14 -0.11 15 0.09 16 0.09 17 0.05 18 -0.15 19 -0.15 2 -0.28 20 0.06 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 0.63 32 0.63 33 0.28 34 0.15 35 0.15 36 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 5 -0.43 6 -0.57 7 -0.57 8 -0.11 9 -0.51 > 6.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 4 6 31 anion 5 2 15 16 18 21 rings 5 8 9 10 11 12 rings 6 13 19 22 23 26 27 rings 6 17 24 25 28 29 30 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 02B0411700000001 > 115.2772 > 55.884 > 10280341 67 18272075145906135472 10411042 1 17836080449327523599 10693767 8 10663816364875214476 11408170 253 18201443545398176249 11456790 92 18260542364742927176 11475781 23 18130797745785390446 11991303 11 16199584826327653982 12013929 112 18339100215668664862 125118 31 18410012165381369464 12539765 74 18131357362828775255 12895837 130 18273213098065307301 13248334 5 17979637828082680135 13947935 32 18261965128705265225 14394314 77 18408887300788998725 15064981 113 17131562656156390254 15152005 290 18412825768476480703 15439362 3 18341614750747452111 1577012 14 18410568458230797835 15803439 3 16415472732415326055 15840311 113 18261394425048725094 16067689 134 18261686972942573732 16126227 98 18412266143027992179 16758388 162 18261383400395073770 16989713 51 17058916940333008223 16992727 255 18341896281389185561 19053607 189 18272640217430592707 19302320 297 18186806876531158340 20511986 3 18187917396107139095 20580484 21 18051978017470898287 20691028 202 18410290341258707520 20982279 24 14635697598873069024 21130935 74 18186800296483493138 21298829 104 18409731729829026973 21424621 283 18334857246502720307 21585482 111 18190459364370791581 21781055 127 18113901598895899456 23569914 152 17842582673193115518 2748736 6 18410006646021203561 2838139 119 18272928362559845103 306946 40 16988266665496246824 3711267 37 18343028761497363585 3918712 181 18268990887273578737 393628 194 18412263909645927541 397830 11 11530759366744490174 4073 2 17969784266946009250 4144715 1 18190471647813701706 4366758 26 18410018710748927233 44555599 121 18336829788122808172 44802255 64 17346598616436188599 4516262 110 18114170926529262527 5104073 3 17749664207860163026 54039377 194 9439400246317151849 5470011 282 12247668383930391347 563151 74 17168146698348142307 5718773 13 9079111155409975547 6204607 403 17771352968984671273 6327066 14 18412824660464764623 6328613 192 18410009978847240498 636775 72 18196368337210547496 636775 8 8502375559638507192 99344 41 18411698803459725754 > 635.82 26.81 4.62 0.96 0.48 2.43 0.11 31.17 -1.99 4.26 -0.43 -0.25 0.05 -2.82 > 1397.44 > 345.1 > 2 5 10 $$$$