70458139 -OEChem-04242419063D 58 60 0 0 0 0 0 0 0999 V2000 -4.8192 -2.7316 1.7038 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 3.5137 0.8775 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2676 -0.7064 -3.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 2.1070 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 0.2910 0.1126 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0291 -1.8111 -1.1438 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 2.2113 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 1.6455 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 0.8562 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 0.2717 1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 3.3947 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 3.6443 -0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 -0.6817 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2611 2.5671 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4290 -1.9536 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9094 -0.3790 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 2.5201 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4315 -2.9229 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9118 -1.3482 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8242 1.2255 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 -2.6201 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 0.3009 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1242 0.9391 1.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7375 -0.9100 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7307 -0.2718 2.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0374 -1.1964 1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 -1.6614 -2.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5777 -3.4286 2.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2518 -2.8652 -3.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5419 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 2.9444 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7508 2.3662 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 1.5581 2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 0.1579 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0260 1.0010 -1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1489 0.0159 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9045 -0.4822 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 3.4077 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 4.2195 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6514 4.6221 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 3.7159 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7966 1.5888 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8923 2.7833 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 -2.2289 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1205 0.6104 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2448 -3.9143 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8796 -1.1117 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4534 -3.3747 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9003 0.5888 -1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 1.6468 2.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9615 -0.4654 3.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4707 -2.6781 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8852 -4.4367 3.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 -2.8222 3.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 -3.4907 2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3216 -3.0238 -3.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6975 -3.7509 -2.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0758 -2.7048 -4.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 28 1 0 0 0 0 2 17 2 0 0 0 0 3 27 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 24 1 0 0 0 0 6 27 1 0 0 0 0 6 52 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 16 19 2 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 27 29 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > 70458139 > 1.2 > 2 10 40 74 71 67 37 72 21 73 12 16 27 58 38 55 23 28 14 54 60 30 75 15 50 3 32 57 61 64 41 62 1 9 70 45 24 51 52 20 42 47 25 66 56 44 29 63 49 8 69 53 4 31 11 22 36 19 35 34 5 43 13 68 39 48 7 33 6 17 26 46 59 18 65 > 37 1 -0.33 10 0.37 11 0.27 13 0.1 14 0.06 15 -0.15 16 -0.15 17 0.42 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 0.1 27 0.57 28 0.23 29 0.06 3 -0.57 4 -0.81 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.37 6 -0.55 7 0.27 8 0.27 9 0.37 > 10.2 > 9 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 6 13 15 16 18 19 21 rings 6 20 22 23 24 25 26 rings 6 4 5 7 8 9 10 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 04331B1B00000002 > 90.118 > 45.673 > 10305334 12 18265352633424752203 10483366 6 18126541476730797061 10622 236 17843386617486939239 10928967 22 18343026622413408198 11135609 201 7925623444806029469 117089 54 18189634867503383410 12422481 6 17560527196823200454 12559416 138 18410290311701313110 12559416 39 18190997149831712450 12633257 1 16845021207343437513 13103583 49 17632301146720223952 1361 87 18041275564744453207 14114206 34 17749942263415144852 14251764 30 18261121789441711722 14347329 18 8214129751890827652 14429380 30 18334304179754122858 14844126 61 18270962323910678801 15163728 17 11097856251068444200 16728300 4 18198079160798562483 18603816 31 18126829517678164092 19315092 285 17273120522009656203 20775530 9 18410849966997015456 21049683 118 14904855923486489635 21133665 82 17760929545967644388 23379529 103 18260842474970590672 312425 83 13840807891310472464 44880168 125 17631467686884057086 46194498 28 16951416609693513308 484985 159 18113621145161069209 58260988 647 18121489414169775919 613672 6 18189880080044339737 6431902 208 18335422344530366602 7970288 3 18262248840215381411 > 573.97 15.43 4.88 2.61 21.91 1.45 -1.69 -17.26 -0.72 -1.4 0.52 -5.85 -2.38 -0.67 > 1186.719 > 329.8 > 2 5 10 $$$$