69231516 -OEChem-04262415503D 43 47 0 0 0 0 0 0 0999 V2000 3.7432 4.3479 -0.1220 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0318 2.9984 0.0383 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 3.1118 1.6666 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3672 1.9469 -0.5224 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 2.1301 -0.3113 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1368 0.3182 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6268 -2.4871 0.8938 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 -3.3195 1.0912 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 -2.7867 -1.1828 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6927 1.1731 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4440 0.7396 -1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 -0.3834 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 -1.9840 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 -1.7802 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1739 1.4195 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9386 1.0084 -1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3744 -3.3145 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4692 -1.0854 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 0.1356 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 -1.6007 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 -1.5826 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7983 -0.5628 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 -2.2989 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0643 0.1605 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 -0.8019 -2.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5399 0.9205 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4228 0.4400 -1.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3429 3.1372 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5851 0.7085 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1620 2.1332 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 1.6562 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1543 -0.0140 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7582 0.4981 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5647 2.1485 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1545 1.4340 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5212 0.0843 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1205 1.0864 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4682 -2.0283 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 -0.1417 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 -3.2498 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1534 0.5155 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7427 -1.1567 -3.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7922 1.0304 -2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 26 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 13 2 0 0 0 0 8 17 1 0 0 0 0 9 17 2 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 18 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 27 43 1 0 0 0 0 M END > 69231516 > 0.8 > 1 31 36 8 44 29 40 16 17 39 10 49 43 51 23 54 32 25 7 4 18 19 15 14 35 53 34 37 52 50 48 13 20 3 6 9 26 30 41 5 21 27 28 22 2 38 42 24 11 45 46 47 33 12 > 34 1 -0.34 10 0.37 11 0.37 12 0.1 13 0.41 14 0.1 15 0.28 16 0.28 17 0.72 19 -0.15 2 -0.34 20 -0.15 21 0.31 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 1.3 3 -0.34 37 0.15 38 0.15 39 0.15 4 -0.56 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.36 6 -0.84 7 -0.3 8 -0.62 9 -0.62 > 5.4 > 8 1 4 acceptor 1 5 acceptor 1 6 cation 4 7 8 9 17 cation 6 12 14 19 20 22 23 rings 6 18 21 24 25 26 27 rings 6 4 6 10 11 15 16 rings 7 7 8 9 13 17 18 21 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0420639C00000001 > 206.0894 > 40.614 > 10439779 11 18267011778864000104 10498660 4 18411990177734998263 10675989 125 18412547600050510921 10904742 38 16984319559896751568 10937287 8 18266738163360682602 11720765 8 18058464106020994222 11796584 16 12966834716560029485 11954058 11 8935000377885965121 12107183 9 18118101793048128672 12166972 35 18126839391924463811 12422481 6 17240747489399703309 12769317 202 18411698798553179744 12892183 10 11891604784617654838 13103583 49 12325057471017429350 13761468 95 16897688024831459948 13878862 14 17970046891136470223 13944108 23 18191312584877020092 13965767 371 17822278120194802558 14251740 57 9295280664759219005 14251764 30 11459242629174256512 14251764 38 18050569835270650028 14251764 75 18337961215357700849 14429115 67 9295282825201193191 14848178 96 18411419548353879449 14932701 244 17908130324585826647 15082195 135 18271228487893319271 15848702 68 18336823100547459534 17980427 23 18196341824382801674 19752476 56 18343022207123587372 20715895 44 18411974767265882993 20764821 26 18116140237432098708 21033648 29 18189056567853374932 21049683 118 17458058262370473147 21304303 172 17616811038183249466 21304303 282 17768784796682199790 21315763 76 18412538786966737265 21344244 78 17828749660799851122 21388113 180 18335137639485613701 21475661 188 18338518650709679716 21860390 5 18342175514572029950 22122407 14 18122074109447639025 22393880 68 18340773740099133158 23559900 14 18059860523583547590 23569914 2 17244660626305251445 238 59 18271258187238509194 2838139 119 18053663857171011020 3472631 163 18413671322766630063 34797466 226 18273219673607671839 376196 1 18127128800174690072 44317340 157 18336546015776119439 474 4 18410573998084008067 495365 180 17967536722890922115 513532 50 18059572434847447910 5252454 2 18186526517960829303 57091435 61 18409727383047933817 5895379 119 17916027841455336474 59025328 239 16770735857251193070 5951187 136 18200888274650536005 7808743 9 17606142794459029254 960060 61 16343700998225416911 9849439 229 18043254732618241437 9981440 41 18191861447458731474 > 522.74 11.95 4.34 1.58 20.87 2.29 0.43 10.45 2.48 -6.26 -0.9 -0.27 -0.02 0.52 > 1175.333 > 278.2 > 2 5 10 $$$$