57666952 -OEChem-04252423083D 48 50 0 0 0 0 0 0 0999 V2000 -5.6598 1.1446 0.8245 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 -3.0029 -1.8122 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9198 2.1419 -0.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7185 0.2412 1.2458 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 2.1115 -2.2009 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8931 2.9081 -0.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 -2.2298 -0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4419 1.9537 -1.1306 N 0 3 0 0 0 0 0 0 0 0 0 0 8.3259 2.7538 -0.2565 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 -1.3016 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5448 -2.1797 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5564 -0.4941 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3064 -3.0519 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 -1.4139 1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0272 -0.4095 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -2.2957 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1371 -0.5555 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0319 0.5567 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1456 -1.4457 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2517 0.2648 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1466 1.3770 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2691 -0.1598 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0961 -1.9249 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2566 1.2310 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2939 0.1677 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3433 0.6469 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1703 -1.1182 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0728 2.0131 2.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3985 2.0712 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 -1.9834 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -2.8169 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 -1.5536 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3289 0.2478 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 0.0609 1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 -3.7744 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 -3.6207 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 -0.8146 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5017 -2.1027 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 -1.3033 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1788 0.6883 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1093 0.1391 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1354 2.1257 -1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 0.2098 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0076 -2.9245 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8910 -1.5130 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8857 2.6414 2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7893 1.2860 3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 2.6353 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 25 1 0 0 0 0 1 28 1 0 0 0 0 2 16 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 26 1 0 0 0 0 9 29 3 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 27 2 0 0 0 0 23 44 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > 57666952 > 0.8 > 1 24 51 20 31 15 52 55 35 60 44 10 11 8 21 45 33 28 46 38 13 32 29 48 23 14 6 54 4 39 61 59 30 47 22 7 12 9 27 3 57 16 41 2 18 19 36 42 17 49 37 43 53 5 58 50 26 34 40 56 25 > 34 1 1.2 10 0.14 13 0.3 14 0.3 15 -0.14 16 0.54 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.07 25 -0.01 26 0.13 27 -0.15 28 0.11 29 0.48 3 -0.65 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.52 6 -0.52 7 -0.66 8 0.91 9 -0.56 > 6.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 9 acceptor 6 15 17 18 20 21 24 rings 6 19 22 23 25 26 27 rings 6 7 10 11 12 13 14 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036FED8800000001 > 77.7505 > 50.855 > 10 15 18040437689333031529 10165383 225 18130511907227733091 10369192 42 18201444708974752871 105312 117 17775565359819476990 10554248 39 18059285462370893606 10930396 42 17167860890187343817 10939801 23 18188211013695406836 11135609 201 18409164432746093259 11135609 99 9799694797314905128 11796584 16 11311758549975605271 12107183 9 18116695337134842594 12422481 6 17968365759380058886 12788726 201 16558194791286057930 12895837 130 18268433610681045052 12975358 362 18191605072377139917 13726171 33 18336829684643375265 13885169 86 18411143566819779400 14114211 80 17988932141235867463 14211702 104 8574168180228352344 14294032 229 18201438142181455455 14394314 77 18410578391968420809 15183329 4 14117525328789803174 15188451 53 10665220476005661314 15338160 23 18262240048459848955 15439362 3 18342179978035528742 15513586 35 18046068430165917233 15519825 34 16081659983877296569 15530120 55 14188425227247329360 15604295 49 18125719244187320400 16110190 28 18261114096902466676 16126227 98 18343305902508661088 18222031 100 11530487714004375130 18393751 57 18335990770899672971 19958102 18 12319452160733895057 20621476 66 18411983602867782522 20691028 202 18342736355781424608 21033648 29 18270952570730351328 21302155 148 18335138683082902252 21307412 95 11095873844931363465 21315764 119 13110964210686703689 21756936 100 18261107538861913018 22956985 138 16597614809400852955 24771293 8 18411989032160469729 25269216 80 16486681576475132829 2748736 6 18271802393580046048 2838139 119 17632285749093623810 312425 54 15068614929540766721 392239 28 17095818693137212971 4144715 1 17967819323486655386 465052 167 10953460722034573570 5104073 3 17386278779748332906 5252454 2 18200863015847712307 5718773 13 8142078745747500353 57527585 21 17842821258500255029 57724786 102 18127413349894804139 59682541 52 15984833593069852118 636775 72 18053377993123294296 6608658 132 16773513249387906345 7808743 9 18411414033594817770 7970288 3 7997974557220130496 > 556.37 19.29 3.42 1.49 19.85 0.31 -0.02 -19.02 -3.57 -0.33 1.01 -1.55 -0.36 -0.71 > 1181.784 > 310.4 > 2 5 10 $$$$