56492077 -OEChem-04192422233D 53 57 0 1 0 0 0 0 0999 V2000 -5.1731 3.1760 0.3643 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3777 0.2910 -3.0733 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4532 3.4821 -1.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6582 4.0298 1.4304 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -0.5433 0.9481 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7418 -0.3867 -0.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6011 0.3513 1.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4890 0.5407 0.1795 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 -0.1971 -1.3568 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -0.0106 -0.5268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8811 1.8149 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9312 0.4961 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 2.9989 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7186 1.5177 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 -0.5767 -0.4819 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3338 -1.9233 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -0.4479 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3240 -3.0082 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8258 -2.0780 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8065 -4.2481 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 -3.3177 1.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8026 0.0012 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2985 -4.4028 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 0.2263 -1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 0.2712 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9702 0.4138 -2.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3590 -0.1128 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4720 -0.0531 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 0.3683 1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0512 0.7015 1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1938 0.7530 1.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4518 -0.1276 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8016 1.8412 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0370 1.9826 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 0.6734 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3926 -0.4703 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2115 2.8790 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 3.9344 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7839 1.4743 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6049 1.3395 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 -0.5011 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9413 -2.9010 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8239 -1.2628 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 -0.1393 -2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7981 -5.0932 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6856 -3.4402 2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6727 -5.3685 1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.6236 -3.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4638 -0.4664 -1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 1.0068 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 1.0852 2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2268 0.6228 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9345 -1.0551 1.1851 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 13 1 0 0 0 0 1 14 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 5 17 2 0 0 0 0 6 28 1 0 0 0 0 6 32 1 0 0 0 0 7 29 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 9 22 1 0 0 0 0 9 44 1 0 0 0 0 10 22 2 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 30 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 56492077 > 1 > 1 67 58 88 74 103 84 49 105 79 108 40 83 93 9 47 63 96 80 95 33 85 101 62 29 90 99 106 23 107 11 3 86 68 18 73 64 22 104 94 78 16 55 36 60 32 59 54 35 72 56 77 43 19 70 57 12 102 4 10 91 34 46 76 82 100 48 8 87 28 92 20 75 53 89 51 21 97 2 71 13 65 17 50 98 15 69 42 26 41 44 30 5 7 25 52 38 27 31 45 24 81 14 6 66 39 61 37 > 42 1 1.09 10 -0.57 11 0.27 12 0.27 13 0.11 14 0.11 15 0.47 16 -0.14 17 0.57 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 0.44 23 -0.15 24 0.17 25 0.05 26 -0.11 27 -0.15 28 0.08 29 0.08 3 -0.65 30 -0.15 31 -0.15 32 0.56 4 -0.65 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.36 7 -0.36 8 -0.81 9 -0.49 > 7.6 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 5 2 10 22 24 26 rings 5 6 7 28 29 32 rings 6 1 8 11 12 13 14 rings 6 16 18 19 20 21 23 rings 6 25 27 28 29 30 31 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 035E002D00000001 > 78.9616 > 61.072 > 10074138 170 18336838550177683315 10319926 262 18341899610331269958 10554248 39 14836409134318805092 11062273 23 18340222864211507851 11135609 201 18057334877778663729 11135926 11 15285350718333655592 11331351 85 17604149217091276612 11377469 6 17678167402753023734 11443803 9 18261673676392951833 11545043 162 18342173410248966850 12596602 18 18261108638689772592 12788726 201 17973469851265125999 12988421 55 18191587437720911973 13402501 40 17703784778419497592 13540713 4 17916043307459042327 13540713 5 17751097983427422773 13583140 156 17989488528331645678 13782708 43 18260820532589823754 13911987 19 15697711536970160093 14395042 24 18187378653623029019 14844126 61 18338238275598401459 15021287 119 16588029008598030261 15183329 4 16370997547169796362 15188451 53 18190172571760188726 15320294 125 17967258594131312255 15324884 4 17559423321397758941 15326921 28 18116987776772981333 15328829 1 17603862330376410603 15484559 13 14140254183671577062 17349148 13 17677617625633052182 17780758 139 18334010622649280095 18470217 77 18200583826341800945 19246450 95 17314221155894229349 19304671 126 17126492645466194357 21033648 29 18060426793815383108 21133410 221 17844786218032034633 21304303 282 18336815409046893263 2132832 1 18042971071909047469 21424621 283 18056768624531278081 21814621 53 18202001015426514434 23081809 10 17676774262229216566 23522609 53 17531834405962443460 23559900 14 18127996142638844798 23929065 36 18341606062570807051 244849 19 17702967845458255862 312425 54 18335134264046942210 314194 84 15936401248422389640 3383291 50 18412832387395441987 3504750 166 18260543446151908798 397830 11 18129378375443248938 4073 2 18412545405938647042 4144715 1 18341336669005018168 4169191 19 15051159212789170554 4366758 6 18262789667578062949 4403749 210 18059283362242402118 4938544 92 18411134736081616909 5028188 123 18334021597519830094 5080951 261 18261660554502997847 5104073 3 17968387852301822564 5364581 5 18200027498653573744 57527293 21 17699578244668407391 58260988 114 16515983561603250555 5969126 39 18059001917546786207 6009941 240 18342454821028008432 6058803 2 17389125604452480223 6691757 9 18335701616336489189 9555976 147 18410015437719077496 9896288 288 18409732884906808683 9981440 41 18272374131775338639 > 621.95 20.82 4.41 2.02 38.3 1.62 0.92 -3.83 -9.73 -16 -1.35 2.1 -0.11 0.25 > 1340.592 > 344.6 > 2 5 10 $$$$