69193613 -OEChem-05072416133D 41 44 0 1 0 0 0 0 0999 V2000 1.2740 1.2941 -0.4997 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9265 1.9114 1.5809 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 1.3209 1.9095 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3665 2.5954 0.2294 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.4780 0.7262 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 -3.0488 1.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 -3.0582 0.8259 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4768 1.4679 -1.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -0.5388 -0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4896 0.1807 0.3153 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0450 1.8449 -0.3121 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6924 0.3348 -1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8236 1.5305 -1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4149 -0.8763 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 0.9105 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 -0.3866 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8056 -1.0806 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 -0.2830 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6245 -2.4453 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6161 0.3148 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 -0.2653 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 0.2995 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2219 -1.3938 -1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2973 -0.2642 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 1.5080 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4971 -1.9575 -1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5349 -1.3928 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 -0.0353 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 2.8981 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4345 -0.5725 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7416 0.5620 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4778 2.3743 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1903 1.3290 -2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -1.0239 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6604 -1.8228 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 -1.4754 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6489 -3.9761 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 -1.8427 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1213 0.1579 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6823 -2.8356 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5277 -1.8319 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 19 1 0 0 0 0 6 37 1 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 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 14 35 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 38 1 0 0 0 0 24 27 1 0 0 0 0 24 39 1 0 0 0 0 26 27 2 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > 69193613 > 0.8 > 1 8 22 15 9 23 20 3 19 16 10 18 12 14 13 7 2 21 5 6 11 17 4 > 31 1 -0.08 10 0.28 11 0.46 14 0.18 15 -0.14 16 -0.18 17 -0.09 18 0.1 19 0.81 2 -0.34 20 0.54 21 0.09 22 -0.14 23 -0.15 24 -0.15 25 1.16 26 -0.15 27 -0.15 3 -0.34 36 0.37 37 0.5 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 5 -0.56 6 -0.65 7 -0.57 8 -0.57 9 -0.49 > 5.8 > 9 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 6 7 19 anion 5 1 15 16 17 18 rings 6 21 22 23 24 26 27 rings 8 5 10 11 12 13 14 15 16 rings > 27 > 0 > 2 > 0 > 0 > 0 > 1 > 4 > 041FCF8D00000001 > 75.5159 > 45.746 > 10090160 65 17967246511934543262 10366900 7 18260829327669736425 10595046 47 18272086140673441038 11045977 3 14418131850773701228 11135609 187 18115865381026351628 11545043 162 16487256577399683231 11796584 16 15841557375215396878 12107183 9 17764307245672147051 12236239 1 18343018899824507853 12596602 18 17988643016753727744 12788726 201 18059851779905618099 12916748 109 17703792556651950532 13631057 29 18268424806235939159 13726171 33 17203339917827004617 13782708 43 14979671165178390351 14341114 328 18413107251362461983 14528608 73 18335980956228877828 14787075 74 18411979204045941288 14790565 3 18334301993600074820 14840074 17 17749113326178728926 14849402 71 18340198717900569424 15250474 111 18341036459123032151 15537594 2 18341895208148326071 17349148 13 17822007622837982860 17844677 252 17632018640877548000 19377110 9 18410002234868303515 20028762 73 18412537713663211382 20511986 3 18339629071733774321 20739085 24 18040723515734280676 21033648 144 17459471237474687532 21033648 29 16153694479301732876 21033650 10 17986421982065207036 21065198 48 18341047433064406579 21814621 53 16773801351430478082 22393880 68 18273494563518880728 2297311 6 17489594506338491943 23522609 53 18264797427018465700 23559900 14 17774148137145450473 23569917 315 18333730243517958698 25147074 1 18340199704903770219 335352 9 18259984908305735038 34797466 226 16845296098209194772 3633792 109 18261660495022185159 474 4 18260550047674274400 497634 4 18412823599396729445 504579 68 18341606006366941799 5104073 3 18410569561398602986 633830 44 18412548734443122564 6913067 236 17749093517868680620 9849439 229 16912023024106671553 > 509.22 14.04 2.66 1.35 0.69 1.13 -0.02 -2.32 -1.56 0.2 0.76 0.55 -0.09 -2.86 > 1121.676 > 277 > 2 5 10 $$$$