57396634 -OEChem-04192417063D 55 59 0 0 0 0 0 0 0999 V2000 7.0711 -0.0633 0.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 -1.0506 0.6753 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 0.8963 0.1674 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 0.4793 -0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 2.4221 -0.3499 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6091 0.3232 0.3911 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0007 -1.9266 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 -2.4130 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8608 -3.0988 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 -3.4109 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0163 -4.0948 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 -4.5770 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1788 0.2744 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 1.2325 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 1.0400 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 2.2000 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1744 1.2934 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8380 -0.8615 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 0.6661 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6072 1.2782 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2883 -0.7613 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8085 0.6069 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 1.2862 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 0.4199 -1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2967 1.0992 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2640 3.0420 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5976 1.1399 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4956 2.5583 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 -1.4158 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 -1.5714 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3404 -2.9004 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0767 -3.6290 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7891 -2.7302 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 -3.7923 -2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3543 -2.9028 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 -3.6406 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8107 -4.9552 1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 -5.1736 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 -5.2365 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 -1.5185 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1550 0.8769 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8271 2.3326 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2555 -1.3626 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7777 -1.4736 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6879 1.7997 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2680 1.7868 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7131 -1.7634 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3668 -0.2522 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2443 0.4169 -2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 1.6213 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 0.0955 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8426 1.2869 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 4.0706 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6255 0.7735 0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3950 3.1444 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 2 40 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 14 1 0 0 0 0 5 16 2 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 26 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 57396634 > 0.8 > 1 11 33 44 17 3 41 2 9 10 20 37 46 36 42 43 7 45 16 47 38 32 48 39 12 30 18 31 49 40 35 4 25 27 29 19 34 24 15 22 6 21 13 28 14 23 8 5 26 > 31 1 -0.56 13 -0.07 14 0.17 15 0.05 16 0.14 17 0.37 18 0.37 19 0.1 2 -0.85 20 0.28 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.11 27 0.38 28 -0.14 3 0.51 4 -0.84 40 0.4 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.06 55 0.15 6 -0.65 7 0.37 > 6.4 > 11 1 1 acceptor 1 2 cation 1 2 donor 1 4 cation 1 6 acceptor 3 3 5 16 cation 5 3 5 13 14 16 rings 6 1 4 17 18 20 21 rings 6 15 19 22 23 24 25 rings 6 3 6 16 26 27 28 rings 6 7 8 9 10 11 12 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 036BCD9A00000001 > 77.8629 > 55.96 > 10119406 146 18340491071644163054 10254770 206 17832133928275083858 10411042 1 17833268997467130467 107951 10 18334017168142912194 10906281 52 17703527522821176832 10940486 97 18261400004591356348 11007060 377 18342173379962851241 11045977 3 18273494585695213752 11524674 6 17988920046544613454 11578080 2 17344619576909538515 11796584 16 18412826885521399154 11991303 11 18334294266658211887 12236239 1 17240769462526638460 12293681 160 17845367761246441977 12549972 3 17703212035992545008 12597179 24 18201440242235353318 12643181 29 18340771456189543694 12788726 201 17972897031244619743 13583140 156 17845931957130300712 14028597 1 17773042943196704553 14068700 686 17836923774307515400 14659021 117 18050556637158201842 14790565 3 18194682562124406641 14844126 61 18268146637761684226 14856354 85 16443357454774898376 14866123 147 18410009970389824523 15042514 8 18264776630891631163 15131766 46 15142961883182051974 15230672 131 18263643979644833002 15439362 3 17974002843926938041 15849732 13 17967254182646063445 15927050 60 18411133606748824563 18681886 176 18259983769137886985 19141452 34 18334858325061387092 20197701 30 18337110051718041095 20554085 129 18127952140873418465 20681677 155 18408038516160378952 21033648 29 18340752759147735448 21133410 171 17259843923954532086 21133410 52 15680254986783833364 21133665 82 18267871575888382934 21703447 108 17909814772103897312 21781051 124 18043559216441547475 21781055 127 18052569614856755789 23536364 44 18122036944979589031 23559900 14 18272083920787694608 23569943 247 14332027884491758924 23598288 3 17823719618424496689 249057 3 18334861602401385732 255183 313 18340785805421643651 283562 15 18199188382746417113 3178227 256 18337404777170572441 3298306 158 18339643313360005271 3383291 50 18335421317928071691 3610482 184 17895491322807901692 38695281 34 18265332816102515763 4015057 19 17632283614516386088 4017518 198 18339646637971278246 4073 2 18410854400363165544 44062 13 18412548747328231842 4408954 64 16520510345184913587 513202 73 18191316072685792355 5171179 24 17628062705309458800 5265222 85 18337685204079654532 5309563 4 17761775461299758314 5364581 5 18125427868851823048 5385378 56 18121227472350633193 59025328 239 16765324387099898335 59755656 520 18411129213054556493 613672 6 17546426234690394482 6669772 16 18199470978466641863 7226269 152 18202003200694475449 9981440 41 18261965025093320225 > 545.45 13.73 4.66 1.12 20.66 6.26 0.03 -7.78 0.26 -7.86 -0.05 0.17 0.52 0.83 > 1185.514 > 294.9 > 2 5 10 $$$$