67203741 -OEChem-03282410123D 55 58 0 0 0 0 0 0 0999 V2000 -3.1172 2.1741 -0.5948 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6288 -2.1804 -0.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3814 -0.6177 0.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5022 1.7238 0.4271 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4817 0.7746 -0.1779 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 3.1266 0.3639 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2099 4.5948 0.3043 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6437 -0.5777 1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6453 -0.9336 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6640 0.6496 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3802 -1.9054 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4046 -2.2535 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 0.4656 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -0.0123 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8443 0.9796 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 0.5019 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4377 2.2323 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 -1.4353 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3003 -0.1947 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1455 1.8822 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6539 3.3124 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9395 -1.0192 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -1.6530 -2.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1972 -2.3752 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2683 -0.4196 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7840 -3.1317 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8550 -1.1760 1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1128 -2.5320 1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4498 -0.4037 2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2789 0.2383 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2417 -0.1371 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7187 -1.0390 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 0.9990 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1282 1.4402 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3482 -1.8554 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8154 -2.7349 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 -3.0947 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6547 -2.4602 -2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0865 0.1159 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 -0.2838 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0159 2.5527 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 -1.7855 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3187 -2.0828 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0827 -0.8382 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0586 0.5123 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2023 -1.0870 -2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 -2.7133 -2.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 -1.3380 -3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9471 -2.8561 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0924 0.6367 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 4.7479 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 5.3594 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9850 -4.1874 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1144 -0.7086 2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5705 -3.1207 2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 4 41 1 0 0 0 0 5 15 1 0 0 0 0 5 20 2 0 0 0 0 6 20 1 0 0 0 0 6 21 2 0 0 0 0 7 21 1 0 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 67203741 > 1 > 1 77 44 65 33 8 85 43 67 18 89 47 26 75 51 56 64 11 13 84 31 53 59 60 83 86 79 58 81 76 22 63 35 42 52 38 78 37 7 54 46 49 16 36 10 9 45 40 66 82 80 12 34 41 70 3 55 29 50 27 32 28 23 73 68 62 74 20 24 71 57 15 21 72 69 5 19 2 88 48 61 30 14 17 25 87 39 4 6 > 35 1 -0.08 10 0.27 11 0.28 12 0.28 13 0.37 14 -0.18 15 0.26 16 -0.14 17 0.04 18 0.18 19 0.32 2 -0.56 20 0.72 21 0.41 22 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.81 4 -0.87 41 0.4 49 0.15 5 -0.57 50 0.15 51 0.4 52 0.4 53 0.15 54 0.15 55 0.15 6 -0.62 7 -0.9 8 0.27 9 0.27 > 8.2 > 10 1 2 acceptor 1 23 hydrophobe 1 3 cation 1 4 donor 1 7 donor 4 4 5 6 20 cation 5 1 14 15 16 17 rings 6 2 3 8 9 11 12 rings 6 22 24 25 26 27 28 rings 6 5 6 15 17 20 21 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 26 > 0401729D00000001 > 62.1869 > 50.824 > 10692045 39 16558482936600368246 11211813 15 9727631678883625611 117089 54 18335707177612795107 11756154 5 18335413595486916698 11809386 21 18191015717158876912 12166972 35 17749112205672247508 12422481 6 17847067687747798871 12655364 131 17846503595966644719 12760667 363 18334013908430981099 13008946 335 17482567295598441665 13257819 101 12247414366980498801 13673619 4 17967812790719493791 13782708 43 17821722879296207922 14123256 34 18334296482845661250 14251764 30 18408604789949105883 14420673 8 18408886244157731667 14767858 380 11530754934021248195 14955137 171 18339924917428399277 15021287 119 18200870790028486671 15042514 8 18412824668437851965 15803439 3 13767924636996955640 16120349 21 18272660029782179035 17686467 74 18335130991835952016 19246450 95 18269574758418258129 20511986 3 11167940243271991916 20721686 56 18199464376948842591 21682296 61 18410571833990287239 21859007 373 11527406882607638848 229767 8 17753341047642306963 2303208 19 18261106400394405266 23522609 53 18120125928623655493 23569914 2 14258579386933583091 25269216 80 14634868678838405659 2747138 104 18413387619102890818 2748736 6 9727639379875823762 3383291 50 18335697256602513898 3862424 121 16517394286255839843 393628 194 9871753515859558411 437815 12 18334297612532680779 474113 269 18270672204114477855 504843 32 17829886534364315901 5104073 3 17416680452239273715 513202 73 18411139130155271593 54039377 194 18410014330430086702 563151 74 14764359218589983542 56633871 153 18201434839229863319 636775 8 18409455752885352006 7918774 8 18409169938936169707 7970288 3 18409725196598356842 8863177 126 18188771789508685403 9896288 288 18197214750219446584 999808 66 18410855451881488882 > 549.3 19.58 4.19 1.55 29.08 3.19 -0.08 -23.12 7.06 -2.25 0.56 -1.15 -1.05 1.83 > 1160.381 > 310.6 > 2 5 10 $$$$