118170 -OEChem-05042419263D 58 59 0 1 0 0 0 0 0999 V2000 -4.2119 0.5291 -0.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3779 -1.5045 -0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 2.7958 0.1590 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7657 0.5404 0.1278 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6884 -0.6936 -0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 2.0347 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5641 -3.4498 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 1.3016 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5412 4.1811 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6266 -2.4245 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5470 -0.5192 -1.1030 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0663 2.2302 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2708 -4.2736 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5898 -2.7722 1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 5.1323 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3497 0.0592 -2.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1162 0.9097 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0275 2.9881 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 0.3470 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 2.4253 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 1.1048 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9742 -1.2611 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9903 -0.6969 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2345 -2.3880 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -1.2594 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5110 -2.9505 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5270 -2.3860 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 1.3656 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 2.7143 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9573 -4.1296 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 0.6550 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4287 2.0170 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 4.4147 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5970 4.3403 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8962 -2.9391 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0803 -1.8804 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 -1.0082 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9215 -3.6538 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8913 -5.0515 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5441 -4.7695 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2093 -3.5208 2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0894 -2.1770 2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2571 -2.1097 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3712 6.1660 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 5.0592 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8044 4.9349 1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2355 0.5863 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6978 -0.7358 -2.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7625 0.7753 -2.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 0.2655 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 4.0167 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4928 -0.6793 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1511 3.0219 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8252 0.1678 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4488 -2.8341 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0570 -0.8234 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7139 -3.8281 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5205 -2.8247 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 18 20 2 0 0 0 0 18 51 1 0 0 0 0 19 21 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 26 2 0 0 0 0 24 55 1 0 0 0 0 25 27 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 M END > 118170 > 1 > 10 38 24 20 39 77 72 48 51 41 56 52 53 84 22 27 64 1 71 87 47 35 61 76 50 86 18 15 91 34 90 80 37 75 89 92 8 26 59 4 43 81 60 36 16 93 83 30 85 45 14 31 82 55 58 13 79 12 88 73 57 67 40 7 29 69 6 74 54 49 63 46 19 70 23 9 32 17 42 2 28 11 68 33 44 78 3 66 5 62 21 25 65 > 31 1 -0.56 10 0.28 11 0.56 12 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 0.18 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.84 4 -0.18 5 -0.18 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.37 8 0.28 9 0.37 > 11 > 6 1 1 acceptor 1 2 acceptor 1 3 cation 3 7 13 14 hydrophobe 6 12 17 18 19 20 21 rings 6 22 23 24 25 26 27 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001CD9A0000000A > 82.4166 > 30.484 > 10319688 140 17976544132762493477 10391435 84 18339066143064993248 11273773 46 18408316693203930863 11315621 136 18261110811273168178 117089 54 18337677515714615803 11756154 5 18410284830889935406 11809386 21 18265326201694663352 12107183 9 18270136720608023441 12342043 65 17970630916853381379 12645989 146 18267588090487819079 13911852 28 18267585891827586015 14211702 104 18343024359329646286 14251764 75 8827478577459942875 14420673 8 18408605877593975547 14429380 30 18410573985367813566 14647877 103 12031790288092180394 14950920 106 15194703732069597603 15351339 4 17822279176382991579 15467298 65 17972030341299829226 15510800 12 18410846694575158263 15728490 83 18337962186094104579 15803439 3 14129057040811838593 17492 89 18410575127734675381 17627616 140 17897438389654164099 17686467 74 18410848859945368960 19053607 189 9078297461003457015 19246450 95 18126025793103471537 20398071 356 18410296938603034115 21196832 93 18261118512677537846 21307412 95 18335125498308419815 229767 8 17972046000856026795 23191077 185 9439404592867175853 23379529 103 18337109076781674159 23536364 44 18114179744228542179 23569914 152 11892983444014155336 2747138 104 18342452630705398722 2838139 119 8286191743658806968 3862424 121 17914925096472100718 6431902 208 18342452608571510710 7970288 3 18410855477561608839 9980921 52 17554593369267016687 999808 66 18342739606712847895 > 528.97 20.6 6.35 1.22 13.19 3.11 -0.23 -33.16 -0.05 -7.07 1.13 -1.92 -0.47 2.38 > 1081.9 > 307.1 > 2 5 10 $$$$