56840773 -OEChem-03282411343D 49 52 0 1 0 0 0 0 0999 V2000 5.9629 1.8304 -1.1811 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5884 0.3055 0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 -1.0405 0.8065 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.2982 1.3141 -0.4411 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 -1.5268 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1603 -0.2422 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 -1.0139 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 -1.4892 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0291 1.1496 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3614 -0.8550 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1390 1.8993 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4191 -0.0269 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 -1.3731 2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 -1.0088 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8337 1.7920 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -2.2514 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 3.2854 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6175 -0.6311 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 0.2010 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5845 -1.7737 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 3.1791 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7294 -2.8306 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8282 3.9271 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7796 -2.0184 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5189 0.6460 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8671 -1.3288 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3343 -0.1190 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1087 -2.6236 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 -1.2241 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3149 0.0780 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5895 -1.3045 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 -2.5864 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1283 -1.1619 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -0.5593 2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8738 -1.5586 2.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -2.2809 2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 1.2586 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 -2.9169 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8573 3.8936 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4554 -0.0163 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5983 0.7972 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2307 -2.7168 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 3.6741 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8504 -3.9091 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7633 5.0104 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7267 -2.4602 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4916 -1.9343 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2649 2.2202 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0047 -0.3503 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 48 1 0 0 0 0 2 27 1 0 0 0 0 2 49 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 37 1 0 0 0 0 16 22 1 0 0 0 0 16 38 1 0 0 0 0 17 23 2 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 19 25 1 0 0 0 0 19 41 1 0 0 0 0 20 26 2 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 M END > 56840773 > 0.8 > 1 28 55 45 58 21 37 66 39 44 34 67 57 54 22 65 31 26 38 61 51 32 23 53 56 52 29 9 46 27 40 14 15 17 42 41 16 10 13 50 36 4 43 20 64 47 60 49 62 2 19 24 33 3 48 5 63 11 30 59 35 25 12 18 7 6 8 > 37 1 -0.53 11 0.31 12 0.31 13 0.37 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.08 3 -0.84 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.45 49 0.45 5 0.37 6 0.1 8 0.14 > 5 > 8 1 1 donor 1 2 donor 1 3 cation 1 4 acceptor 6 10 12 16 18 22 24 rings 6 14 19 20 25 26 27 rings 6 4 6 9 10 11 12 rings 6 9 11 15 17 21 23 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 35 > 0363524500000001 > 104.5021 > 40.662 > 10411042 1 18267582589108803863 10595046 47 18408322177312639010 10937287 8 17405151725146696953 11036077 3 8574439729091977679 11101153 10 18339081591994298260 11578080 2 14259974688462930585 12107183 9 17686051696341850898 12107698 1 18410007762934214208 12166972 35 17967534613987666060 12788726 201 18335976493869290067 13914758 101 16805592638566389302 14251764 38 18336835182728222060 14790565 3 17550114658663694441 15419008 145 18262221246242741472 15419008 47 17989481944273258568 15461852 350 18342179969233921926 15876981 60 18409168831436040213 16087824 20 18339642219515397373 16126227 98 18127697020328167617 17844677 252 18339369552682901382 18336668 15 18187085078921793869 19438510 23 14997669999153568629 20511986 3 18041266686988607974 21033650 10 18122089549390350462 21049683 271 18264491866133125373 21344244 246 17837760489749686967 23352939 185 18131074861459810483 23559900 14 18339071722286273465 255183 451 17982725574866575487 329604 57 18412545427028192844 335352 9 18412819193519575053 3633792 109 17241030020833204802 4280585 95 18270110340281158999 5385378 56 7925092394286475375 57527585 103 17534378684131743715 6371009 1 18260265266015994108 6677587 24 15511616780635686405 6823239 73 18201422688904423120 9981440 41 18261682467215385834 > 533.95 16.42 3.73 1.08 25.51 3.4 0.32 -4.54 -3.39 -4.67 0.18 0.26 -0.22 -1.05 > 1179.34 > 286.4 > 2 5 10 $$$$