52789166 -OEChem-05132407083D 55 57 0 1 0 0 0 0 0999 V2000 -1.9659 -0.3452 -1.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2149 2.8636 0.7309 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0763 1.5694 -2.8707 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 -0.4473 1.6544 N 0 0 3 0 0 0 0 0 0 0 0 0 0.1045 0.9233 0.7009 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0197 -1.6640 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5351 0.7600 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 1.4312 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0662 -2.3898 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 -0.4815 2.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8062 1.2792 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 2.6217 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9472 2.4698 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 -3.3349 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 -2.1179 -1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8172 3.1411 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2906 0.8240 1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0986 1.6315 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 -0.1372 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3006 -4.0082 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 -2.7912 -1.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0419 1.0234 2.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 -3.7364 -1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8311 -0.8994 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1878 0.2613 2.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6416 -0.1392 -2.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5825 -0.7001 1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 0.3385 -3.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1127 2.0543 -3.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 -2.3219 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 -1.4710 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4931 0.5227 3.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2560 -1.0198 3.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 -0.9940 2.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 0.7762 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 3.1567 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 -0.0636 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9368 2.8745 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 -3.5556 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7437 -1.3835 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9278 4.0639 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 -4.7433 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 -2.5780 -3.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7446 1.7678 2.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3922 -4.2593 -2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1464 -1.6579 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7723 0.4157 3.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4280 0.6175 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0946 -1.0829 -2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4735 -1.2948 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 -0.4009 -3.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 0.4771 -4.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7204 1.3503 -3.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 2.2237 -4.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2742 3.0063 -3.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 26 1 0 0 0 0 2 18 2 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 37 1 0 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 13 38 1 0 0 0 0 14 20 1 0 0 0 0 14 39 1 0 0 0 0 15 21 2 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 19 24 2 0 0 0 0 20 23 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 25 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 52789166 > 1 > 1 34 51 75 87 11 35 104 47 122 60 49 32 118 54 16 2 46 88 116 5 53 93 19 84 78 42 121 72 89 86 62 7 105 98 31 69 67 111 63 27 13 22 55 85 100 61 71 39 28 23 65 66 3 57 80 119 120 68 76 18 101 33 102 73 94 108 43 82 24 74 6 115 9 21 83 15 91 64 38 99 79 26 45 81 123 59 90 25 40 112 109 77 58 12 8 56 29 97 70 106 14 95 44 114 37 41 117 48 50 113 103 36 4 10 30 92 96 17 52 107 20 110 > 43 1 -0.36 10 0.37 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 0.54 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 -0.15 28 0.28 29 0.28 3 -0.56 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.55 50 0.15 6 0.51 7 0.1 8 0.12 9 -0.14 > 10 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 6 17 19 22 24 25 27 rings 6 7 8 11 12 13 16 rings 6 9 14 15 20 21 23 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03257FAE00000001 > 116.031 > 40.6 > 107951 10 17699882744658785237 11421498 54 17773903967531902993 11513181 2 17915474984501988279 11578080 2 17459759120231503788 12156800 1 17256852237959234774 12788726 201 16826454003587830996 133893 2 18127951045355966798 14251757 17 17257607207690340693 14863182 85 18120405234746311481 17138139 8 17412156018216505607 23557571 272 16370719322987241833 238 59 17829283104142572150 27425 322 17840335498463874473 35225 105 17695892711318985062 563151 248 17203891860227345822 59755656 520 18125729126294690240 6287921 2 18059022695812827091 > 569.24 6.65 4.5 3.28 3.8 3.51 -2.84 -2.23 3.84 -3.79 -1.36 1.86 -0.94 -0.38 > 1210.928 > 316.4 > 2 5 10 $$$$