5388962 -OEChem-04162400443D 55 56 0 1 0 0 0 0 0999 V2000 -1.4521 -1.8773 -0.3731 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5034 -2.7213 1.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 -1.9835 -0.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 1.8301 0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9804 2.3888 -1.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0116 -0.1865 -0.1166 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -0.3737 -1.9552 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5811 -0.6733 1.1330 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3860 0.5019 1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8079 1.2547 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6123 1.0858 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9328 -0.8014 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3582 -0.0689 -1.9189 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4593 -1.8399 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 0.0526 -0.7270 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2212 -0.2856 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0458 -0.5230 -3.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 0.1041 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 1.5565 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 -0.2982 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8163 -1.5422 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3880 0.5818 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 3.2158 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 -1.9147 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7320 0.2092 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1180 -1.0392 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2956 3.3475 2.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 -0.9932 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2460 0.2009 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7435 1.1408 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0451 2.3048 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6944 0.7818 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8816 1.8814 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9035 1.0810 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 1.0103 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 -0.4313 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 0.0682 -2.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3331 -1.3669 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 0.1976 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 -1.5988 -3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1243 -0.3403 -3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 0.0025 -4.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9276 1.1875 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 -0.3492 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0750 -3.4924 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0776 -2.2321 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0967 1.5551 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 3.6407 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 3.7484 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4610 -2.8869 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4778 0.8906 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1644 -1.3294 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7889 2.8736 2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2593 2.8466 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 4.3993 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 1 0 0 0 0 2 45 1 0 0 0 0 3 14 2 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 5 19 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 5388962 > 1 > 1 15 7 31 32 27 12 13 26 5 34 20 22 6 25 16 3 24 23 11 29 2 19 28 17 9 4 30 21 8 18 33 14 10 > 29 1 -0.57 11 0.3 12 0.57 13 0.33 14 0.66 15 0.33 18 0.14 19 0.66 2 -0.65 20 -0.14 21 -0.15 22 -0.15 23 0.28 24 -0.15 25 -0.15 26 -0.15 3 -0.57 37 0.36 4 -0.43 45 0.5 46 0.15 47 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.66 7 -0.9 8 0.36 > 12 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 cation 1 7 donor 3 2 3 14 anion 5 6 8 9 10 11 rings 6 20 21 22 24 25 26 rings > 27 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 00523AA200000001 > 54.0411 > 45.727 > 10674148 151 15574710279441193893 11045515 52 17240758450800068292 11089746 13 12967125004783562750 12422481 6 17775573000898261556 12596602 18 18333734624251445434 12633257 1 17913796035358258595 12788726 201 18201447960856183888 13103583 49 18410302401648005907 13782708 43 16226320423132226106 14251764 30 18113334219876388010 14674994 50 16879091765684555954 15183329 4 11815898942547956978 17349148 13 13190343427221791710 17780758 139 18409164394144076578 17980427 23 15410325688965049129 1813 80 18334021592459861388 19319366 153 17547021083376531109 19958102 18 11819271119114824192 21033648 29 16343439340106438787 22182313 1 17345484673997735940 22950370 63 18186519908612503286 23559900 14 17896314908561942365 2838139 119 12103851146326228498 392239 28 18412554192739926866 4015057 19 14779564399783096556 4409770 3 18262791844873910573 484985 159 17897154728601649234 497634 4 18040998397962455460 5104073 3 18339654437510068169 5283173 99 7853274420610605126 6009941 240 18187079521117963709 7226269 152 18341047398573293337 > 516.34 15.02 2.85 1.99 23.18 1.91 -1.04 -7.57 6.6 -2.56 1.41 -2.04 -0.31 -0.66 > 1064.32 > 296.6 > 2 5 10 $$$$