25237284 -OEChem-04172423283D 48 51 0 0 0 0 0 0 0999 V2000 -6.4441 0.4434 -1.1987 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 1.9714 -0.9692 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5878 -0.1689 -0.8933 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 0.0940 -0.3828 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9446 -0.0964 -0.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2983 -0.1651 0.7306 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 -1.4351 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5234 -1.9143 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6282 0.6940 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5773 -0.8922 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2619 0.1679 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4376 1.3676 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9495 -2.1852 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4335 -3.2052 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8357 -3.4628 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.9669 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8415 -0.9098 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8217 1.2005 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7990 2.1588 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5672 1.8247 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5447 2.7831 1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9286 2.6161 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2651 0.6253 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 0.9054 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2716 1.2378 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5982 -0.2500 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9440 0.0998 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6110 0.9750 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 -0.5128 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2540 0.0869 -2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1608 1.4605 -2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9184 1.1310 -1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9173 -1.8051 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4773 -3.6142 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7273 -4.0720 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5348 -4.9633 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 -1.8283 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 2.3107 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6448 1.6946 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0480 3.4012 2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5092 3.1026 2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -0.9935 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0323 1.9193 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8463 -0.7246 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3862 1.4578 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1849 -1.1917 1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0285 0.2771 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5402 -0.8012 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 24 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 17 2 0 0 0 0 5 24 1 0 0 0 0 5 42 1 0 0 0 0 6 27 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 32 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 28 1 0 0 0 0 25 43 1 0 0 0 0 26 29 2 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > 25237284 > 0.8 > 1 55 45 51 64 15 37 50 42 67 52 71 59 18 70 46 21 73 17 62 66 48 47 39 28 56 30 60 72 31 49 54 68 33 43 65 57 69 36 25 53 20 12 35 41 44 27 11 63 74 9 32 24 40 4 19 58 23 16 26 22 13 34 14 2 6 29 5 38 61 10 3 7 8 > 45 1 -0.19 10 -0.09 11 -0.3 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.48 18 0.19 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.09 24 0.54 25 -0.15 26 -0.15 27 0.1 28 -0.15 29 -0.15 3 0.05 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.06 38 0.15 39 0.15 4 -0.51 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.4 48 0.4 5 -0.37 6 -0.9 7 -0.15 9 0.4 > 6 > 10 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 5 3 7 8 10 11 rings 6 12 18 19 20 21 22 rings 6 23 25 26 27 28 29 rings 6 7 8 13 14 15 16 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 5 > 0181172400000001 > 79.3793 > 50.843 > 10 15 17894634733939855109 100830 39 18408602552292568236 10165383 225 18409727332019827689 10319926 262 18339069510424972050 10411042 1 17833552671936828815 10816530 145 18261110781425363733 10951579 204 17986132729330537484 11315181 36 18187361086262730958 12107183 9 18333168358515030764 12390115 104 18410587179977001207 12522641 68 18059289860760082127 12616971 3 17095245847679342574 12717326 25 17168147801928040074 12988421 55 18336264523245175205 13540713 5 17751656569582950701 14040221 137 17974285426911402957 15021287 119 17095244734782010260 15183329 4 18333725823969100028 15352257 5 13407071471224334016 15461852 350 17346594214263066444 15778101 99 18411140242361663238 16993089 31 14562807695517166506 17844677 252 18264212594284850300 21033648 29 17703210906991015746 21130935 74 18336260237427314362 21236236 1 18336264639072401919 21424621 283 18200036131679828113 21756936 100 18273495650820404549 21927370 108 17822862017289568123 23081809 10 17749108941961306406 23522609 53 17823722887454350508 23559900 14 17899126398069303518 23569943 247 16806422766357677850 397830 11 12324533094661243638 4073 2 18410860971363026174 437795 51 16153990137140981554 44555599 121 18260271880250345212 445580 204 18060138704562779345 5104073 3 18261948665552333560 5385378 56 18339361847537880998 57527295 17 17560789997382594143 58260988 114 16154283835431612507 5937810 71 18189911971137108908 59755656 520 18334292063419083591 6009941 240 18343584040986612906 636775 72 18060134332370975320 6691757 9 18409450297670133487 > 563.74 23.56 3.65 1.21 48.76 3.06 -0.16 -12.68 -4.35 -8.35 -1.41 -0.69 -0.55 -2.19 > 1243.971 > 304 > 2 5 10 $$$$