58706448 -OEChem-04192417463D 52 55 0 0 0 0 0 0 0999 V2000 -0.0019 0.4381 0.5126 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0343 -0.9505 0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2274 -0.8300 -0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 -0.0693 0.2313 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 1.9731 -0.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7991 1.2438 -0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0548 0.4855 0.0988 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6694 -1.4313 -0.0715 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8993 0.1091 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9580 -2.1046 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 -1.0394 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3492 0.3024 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4069 -1.8596 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9846 0.1573 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.8238 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 1.9273 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 2.6042 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9429 2.2902 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 3.6159 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1134 1.5445 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6094 2.8354 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6977 3.8853 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9125 -0.9096 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0710 -1.6684 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9458 -3.0517 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6837 -3.6258 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1595 -3.9164 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5874 -2.7794 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8788 -0.2746 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4176 1.0913 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4980 -2.7885 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -2.5844 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4303 -1.9202 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7549 -1.2470 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8678 0.9544 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4164 0.7705 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4765 -1.4656 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9671 -2.7995 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 1.0771 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0332 0.3060 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 -0.9340 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 3.5690 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6267 4.4359 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6719 3.0415 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0468 4.9114 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0203 0.8028 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0498 -1.2058 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5492 -4.7008 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4306 -4.1328 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0079 -3.4278 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9901 -4.8645 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 -3.1768 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 41 1 0 0 0 0 5 15 2 0 0 0 0 5 17 1 0 0 0 0 6 18 2 0 0 0 0 6 20 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 7 46 1 0 0 0 0 8 23 2 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 22 2 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 58706448 > 1.2 > 1 11 75 87 31 50 84 81 13 34 44 49 58 64 43 30 73 14 88 55 72 56 45 23 27 12 57 66 39 67 38 69 61 20 82 42 37 9 60 62 71 53 77 26 19 33 70 40 51 29 52 28 32 80 15 16 35 86 76 65 54 78 36 68 59 63 47 6 3 46 7 74 24 4 48 85 17 83 21 25 10 41 22 5 79 8 2 18 > 37 1 -0.08 10 0.27 11 0.27 12 0.28 13 0.28 14 0.37 15 0.46 16 -0.01 17 0.08 18 0.36 19 -0.15 2 -0.56 20 0.41 21 -0.15 22 -0.15 23 0.41 24 -0.15 25 -0.14 26 -0.15 27 0.14 28 0.16 3 -0.81 4 -0.85 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 5 -0.57 52 0.15 6 -0.62 7 -0.6 8 -0.62 9 0.27 > 8.2 > 11 1 2 acceptor 1 3 cation 1 4 donor 1 6 acceptor 1 7 donor 3 4 5 15 cation 3 7 8 23 cation 5 1 5 15 16 17 rings 6 2 3 9 10 12 13 rings 6 6 18 19 20 21 22 rings 6 8 23 24 25 26 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 54 > 037FCA1000000001 > 70.5964 > 55.822 > 10050765 1 18410575119377278084 100830 39 18411699855257377238 10100884 174 18261671567105755922 10258705 36 18130235857238674198 10391435 84 18410280420195483592 10411042 1 18338516477957147227 10939801 23 18268991059198098078 10940486 97 18261117318339416365 11135609 99 18411698820006917564 11463208 1 18128829542964155590 11497681 19 18334576893087461036 117089 54 18118128202343738723 11761917 87 15912782566522327606 12144600 37 18270684161261121166 12522641 68 17101131313884754397 12643181 29 18409445865511524677 12645989 146 18197497531510527407 13540713 5 18263382406929679629 13631057 29 18409445890590167105 13782708 43 18202557385188831554 13914758 101 9439396935678257372 14068700 675 18335984263090243733 14168556 18 18339919429066908728 14178184 131 18131064982534889887 14344974 204 18272089430714277814 14671636 106 18410857694429177022 14866123 147 18412270545823248961 15183329 4 17167859777542992122 15461852 350 18410301294575059006 15467298 65 18116140083209486722 15728490 51 18410009958184599060 16989713 51 18261109647542850964 16992752 21 18337962280872905500 17492 89 18338516460292553061 18608769 82 18413105044514370858 19611394 137 18202002118969345864 208703 8 18336542832583445363 21130935 74 18340767036752209010 23559900 14 18341322344793896128 23622692 118 18336265734072823365 3146121 3 18266740363223247316 397830 11 18201991162708156096 4073 2 18341614751099612798 44280117 145 18410013226217387572 44426695 248 15769207388124841270 44802255 64 17678448672578853949 54039377 194 18261117408939267931 54583773 228 18335989774825872052 6376802 90 18054514599354710788 6691757 9 18270685239192729329 68570916 9 18408608059300575908 7970288 3 18266739285096668279 9953998 17 18202284667334465681 999808 66 18273213097311238558 > 544.32 25.28 5.15 0.69 54.87 0.02 0 24.6 -0.96 -12.42 0.28 0.34 -0.05 0.15 > 1149.393 > 307.9 > 2 5 10 $$$$