71313089 -OEChem-04232423353D 85 86 0 1 0 0 0 0 0999 V2000 -0.0593 -2.3001 2.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 -4.7234 0.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0324 -0.5457 -0.8401 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1313 0.5752 2.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5967 0.2415 -1.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9347 2.7283 0.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4859 4.7896 0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 -0.6739 -2.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2472 0.1167 -0.5473 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 2.6584 -0.5103 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9597 -0.8310 -2.8687 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -2.3251 0.8166 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1694 -2.3824 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1118 -2.4641 -0.2168 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0012 -3.4837 0.0330 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5514 -3.5572 0.0957 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8390 -1.4583 -1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2231 -3.8816 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2282 -2.2351 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8685 0.0088 -0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0662 -4.6149 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 -1.7654 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 -0.3821 -0.0071 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9909 0.6553 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 0.7513 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 -0.9979 2.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2325 0.5185 1.1981 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1915 -2.5485 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 2.1319 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9249 2.0903 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6037 2.7424 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 1.9048 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2689 0.5777 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9094 2.9689 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 3.8777 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7841 -0.6820 -2.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5564 0.8887 3.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7061 4.0507 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 3.0246 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3004 -0.4940 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1705 5.3819 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5911 -0.3373 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3802 -1.3997 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4782 -1.4859 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 -3.2041 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1119 -2.2511 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3073 -3.4103 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -3.9011 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5855 -1.6079 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 -1.7179 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3457 -4.1657 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0885 -3.9500 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3677 -4.6200 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7252 -1.6139 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 -4.3602 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6455 -5.6009 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1570 -4.7061 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -4.7730 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0914 0.1461 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 -0.2528 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 -0.7142 2.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 -1.0016 3.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0985 0.0742 1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0532 -2.1581 2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9494 -3.6140 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2539 -2.4786 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3604 -0.8015 -0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 3.7503 0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7374 2.0395 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 2.0406 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7645 1.4712 -0.0415 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.8661 0.7886 1.3519 H 1 0 0 0 0 0 0 0 0 0 0 0 4.4486 3.8669 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6706 0.9301 4.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 1.8632 3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2207 0.1102 3.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 2.1320 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9784 -1.4499 0.9090 H 1 0 0 0 0 0 0 0 0 0 0 0 1.6468 5.6357 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2396 5.4083 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9603 6.1637 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9677 -0.9456 -3.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8564 -0.8311 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2926 -1.1526 0.3274 H 1 0 0 0 0 0 0 0 0 0 0 0 -8.9706 0.5962 -0.2131 H 1 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 M ISO 5 71 2 72 2 78 2 84 2 85 2 M END > 71313089 > 1 > 1 3 4 2 > 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 > 8.8 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings > 42 > 6 > 0 > 3 > 0 > 5 > 1 > 824 > 044026C100000001 > 116.9187 > 71.053 > 10316853 100 18335422378510043659 10581848 31 18335424565134038717 10864689 126 18337955580191056767 11513181 2 17981327003647042262 12788726 201 18264781956371302124 13383661 66 17415013357126966310 1361 2 18410571807772084353 15001296 14 18189609626417966457 15320467 1 18410568479093256336 15927050 60 18050570943551190429 16112460 7 18342750645364224785 19930381 70 18265606594017901033 20764821 26 18408601487620187640 21033648 29 17843662573704617322 5081480 168 17699323068245708748 5776283 40 18337687407271900508 6036956 94 16963227735477624013 6609424 69 17177188222517471026 > 802.44 13.7 6.9 2.06 19.21 2.12 -0.49 0.9 0.95 -3.07 0.3 -3.39 -0.74 0.98 > 1641.094 > 458.4 > 2 5 10 $$$$