101394434 -OEChem-03252320223D 77 81 0 1 0 0 0 0 0999 V2000 0.0849 -1.6035 1.2978 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4647 -1.7237 0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4834 -2.6384 -0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0407 -5.1406 0.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 -4.8623 1.7796 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 -0.1306 1.8297 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 -2.1890 1.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8419 -0.4612 0.6955 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0561 1.4262 -1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6537 -0.2914 -3.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 2.7568 -0.2923 O 0 3 0 0 0 0 0 0 0 0 0 0 -2.6269 2.1529 2.9992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9715 5.5876 -0.2742 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2799 0.3583 -3.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3852 1.1848 0.6704 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5670 0.4388 -1.9907 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -2.7698 0.5858 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4033 -3.9999 1.1229 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9174 -3.8012 1.0514 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3287 -2.4595 1.6581 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4693 -0.3795 0.3082 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8805 -1.7872 0.3820 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3601 0.1846 -1.1094 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9444 -0.7899 -2.1328 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4696 -1.3173 1.1157 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8427 -2.8964 0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3275 -2.1830 -1.9465 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9848 -3.2247 -2.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0858 0.9519 1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5677 1.7748 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 1.2976 1.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8575 2.4153 1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8826 1.4247 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 3.1045 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 2.7983 1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 4.1690 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 1.4681 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 1.0506 -1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 3.8646 1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 4.5487 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2078 0.7200 -2.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 1.1374 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 0.7635 -1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9601 -0.9298 -1.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -2.6194 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 -4.2003 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -3.8899 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -2.4983 2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 0.2982 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1378 -2.2135 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3105 0.3922 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0354 -0.8267 -2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 -1.1667 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0866 -2.9936 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2179 -3.7750 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2585 -2.1630 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0524 -3.3198 -2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5384 -4.2107 -2.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8724 -2.9696 -3.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2863 -4.9669 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 -4.7994 2.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -2.1327 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8692 -0.7656 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6675 2.0237 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6876 -0.2825 -3.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5045 0.7363 2.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6446 4.6986 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9679 1.7681 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0714 1.0169 -2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7521 4.1630 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4816 2.5597 3.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 5.7121 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 0.3841 -3.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1329 1.4611 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0329 -1.2566 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9442 -1.0282 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2512 -1.5631 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 25 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 18 1 0 0 0 0 4 60 1 0 0 0 0 5 19 1 0 0 0 0 5 61 1 0 0 0 0 6 25 1 0 0 0 0 6 29 1 0 0 0 0 7 20 1 0 0 0 0 7 62 1 0 0 0 0 8 21 1 0 0 0 0 8 63 1 0 0 0 0 9 23 1 0 0 0 0 9 64 1 0 0 0 0 10 24 1 0 0 0 0 10 65 1 0 0 0 0 11 30 2 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 71 1 0 0 0 0 13 40 1 0 0 0 0 13 72 1 0 0 0 0 14 41 1 0 0 0 0 14 73 1 0 0 0 0 15 42 1 0 0 0 0 15 74 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 25 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 36 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 67 1 0 0 0 0 37 42 1 0 0 0 0 37 68 1 0 0 0 0 38 41 2 0 0 0 0 38 69 1 0 0 0 0 39 40 2 0 0 0 0 39 70 1 0 0 0 0 41 43 1 0 0 0 0 42 43 2 0 0 0 0 44 75 1 0 0 0 0 44 76 1 0 0 0 0 44 77 1 0 0 0 0 M CHG 1 11 1 M END > 101394434 > 1.2 > 1 23 74 40 93 15 17 72 37 70 89 14 68 98 59 66 55 104 58 41 77 63 48 57 56 20 76 100 38 71 73 32 60 78 27 65 8 62 39 97 88 83 54 26 67 52 82 33 53 35 87 21 46 10 47 75 102 43 2 103 84 9 105 25 42 16 51 19 94 13 31 3 91 69 85 29 90 11 95 96 6 44 12 28 34 80 30 92 5 99 81 61 22 86 4 24 7 64 101 45 50 36 49 18 79 > 58 1 -0.56 10 -0.68 11 -0.87 12 -0.53 13 -0.53 14 -0.53 15 -0.53 16 -0.36 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 24 0.28 25 0.56 26 0.28 27 0.28 29 0.09 3 -0.56 30 0.85 31 -0.18 32 0.03 33 0.09 34 0.92 35 0.08 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 0.08 41 0.08 42 0.08 43 0.08 44 0.28 5 -0.68 6 -0.36 60 0.4 61 0.4 62 0.4 63 0.4 64 0.4 65 0.4 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.68 70 0.15 71 0.45 72 0.45 73 0.45 74 0.45 8 -0.68 9 -0.68 > 9.4 > 26 1 1 acceptor 1 10 acceptor 1 10 donor 1 12 donor 1 13 donor 1 14 donor 1 15 donor 1 16 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 17 18 19 20 25 rings 6 11 29 30 31 32 34 rings 6 3 21 22 23 24 27 rings 6 32 34 35 36 39 40 rings 6 33 37 38 41 42 43 rings > 44 > 10 > 0 > 0 > 0 > 0 > 1 > 36 > 060B280200000001 > 145.4907 > 132.118 > 10190108 129 18265357086989489377 10190206 1 18335714853515372900 10653451 467 17334474490484890409 10675989 125 18263641943423646352 11285246 1 18270132330028125557 11421498 54 18408882945026664891 11513181 2 18200313208610541070 11578080 2 14129064690691891432 12156800 1 17415542243198845294 12788726 201 18341896251640879897 13111901 51 18263636269381724384 13636023 20 17985247815146606387 13782708 43 17560813126002522860 140371 6 17692265448535327808 14114206 34 18412257363888518989 17627616 140 18192160286787180936 19311894 1 18196381530965004339 20764821 26 18264745737154954071 21458453 9 9439123105221549494 23536364 44 18338241569315525679 513532 50 17700394052036189442 563151 248 17343260439167618561 6608658 132 18341887524172427727 > 811.59 13.12 6.82 2.83 7.86 0.29 -1.8 -2.21 -11.01 -4.96 2.76 -0.19 -0.81 -3.62 > 1757.905 > 438.7 > 2 5 10 $$$$