41010414 -OEChem-04192413193D 58 60 0 0 0 0 0 0 0999 V2000 -1.8249 1.8911 -0.2088 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7123 1.3809 0.5814 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6985 2.4829 -1.4493 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6629 -2.3705 -0.6515 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 -2.8094 -1.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 0.5475 0.2739 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3625 0.9434 -0.9868 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 0.2702 -1.0905 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.9408 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7948 -0.4645 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4126 1.9596 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 -0.4207 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9150 0.4784 1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6903 0.0173 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7253 -0.8275 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 -0.0953 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 1.3199 -1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3643 1.2644 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 -0.6741 1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4738 2.1072 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2152 -0.6306 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 0.3422 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3308 -0.0476 2.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1204 -0.5112 0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6915 -0.7372 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9726 -2.0138 -0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9640 -1.6195 2.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 -3.7239 -0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 0.3285 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1813 2.6239 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8141 2.1967 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2722 -0.2149 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2523 -1.4547 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9814 2.9593 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9719 1.7472 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3703 -0.7466 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0432 -1.1273 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3690 0.4732 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4973 1.4073 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1806 -1.0143 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 -1.8007 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3013 2.3952 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5897 3.0212 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9707 0.6264 3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 0.2608 2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4486 -1.0630 2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2055 -1.5590 1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4419 -0.4275 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8303 0.0820 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 -0.6669 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0660 -0.9600 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4620 -1.5139 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2025 0.2162 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3600 -1.5776 3.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6451 -2.4576 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7698 -3.8401 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 -3.9436 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8613 -4.4108 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 17 2 0 0 0 0 4 26 1 0 0 0 0 4 28 1 0 0 0 0 5 26 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 17 1 0 0 0 0 8 22 1 0 0 0 0 8 50 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 19 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 18 20 1 0 0 0 0 19 25 1 0 0 0 0 19 27 2 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M CHG 1 6 1 M END > 41010414 > 1 > 1 91 127 24 61 89 96 136 124 26 128 104 121 145 126 111 120 67 58 118 114 142 139 55 51 17 85 141 78 123 29 132 110 140 129 59 53 97 130 57 100 15 27 101 87 76 95 99 135 131 88 64 108 146 119 14 62 65 103 73 45 70 144 138 37 23 86 134 5 98 60 47 11 80 122 31 43 75 52 125 6 107 109 117 32 116 2 9 94 74 143 44 82 63 84 105 113 81 42 93 21 112 92 18 36 137 28 20 10 77 71 16 48 102 35 39 41 106 66 3 22 90 4 49 72 8 69 38 33 12 68 50 133 54 25 56 46 79 7 34 19 13 40 83 30 115 > 30 1 -0.08 10 0.5 11 0.3 12 0.3 13 0.64 14 0.28 15 0.18 16 -0.18 17 0.69 18 -0.14 19 -0.28 2 -0.56 20 0.46 21 -0.09 22 0.1 25 0.14 26 0.81 27 -0.3 28 0.28 29 0.45 3 -0.57 4 -0.43 5 -0.57 50 0.37 54 0.15 55 0.15 6 -0.96 7 -0.66 8 -0.49 9 0.5 > 9 > 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 8 donor 3 14 23 24 hydrophobe 5 1 16 18 21 22 rings 6 2 14 15 16 18 20 rings 6 6 7 9 10 11 12 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0271C4EE00000001 > 73.8609 > 50.806 > 10 15 18342740736674102248 10319926 262 18059856186288349756 10692045 39 18130793317758763662 12107183 9 18411416220218214720 12166972 35 16153430541335582124 12422481 6 18335702715093840246 12616971 3 18261108612656114356 12633257 1 18201998867336133184 13383668 262 16519105104541882954 13540713 5 18122065578618462487 13668630 136 15864072074379613128 13673619 4 14996283621558068204 13685833 64 17312821572413114248 13782708 43 14562524094252146840 14251764 18 18335422387437854668 14251764 30 15936408940228749300 14341114 176 18341889702322162016 14556957 393 9223237376804102818 14866123 147 18341047527512073871 15348495 7 17845643863651113856 15352257 5 16370447752542499362 15537594 2 17967523555148634898 16110190 28 18408600396846239500 16994733 274 15338849633926105867 1813 80 17240207625127769420 18335252 98 12607400023049375245 20554085 129 17489867116286796035 21033648 29 16343709867290834660 21267235 1 18113058221141150700 21365058 113 15285363920493528550 21403212 168 18412542085796889735 21781055 127 17773344299229127452 21857420 4 13630897132891505601 22122407 14 15769492127419198898 221357 26 11386365946233586422 229767 44 18410288112392369814 23522609 53 17460908140633629636 23559900 14 17702971187016879500 23569917 315 18340771537304091951 2838139 119 15195560187187159184 312425 54 18271231820898262730 3383291 50 18408606976415150451 351380 3 17676479532978181432 3680242 22 18337113461938229528 392239 28 18059581303955109161 4093350 32 16486695767290087470 437815 12 14490475287532514719 46194498 28 13262403259122738830 474113 269 18041557053323536275 5080951 261 17417230131403069221 5104073 3 18269554012924149920 513202 73 17313094207898815252 54039377 194 17676767570997606658 563151 248 18408603677695430034 563151 74 16630527302439581558 56633871 153 18335974295135761990 5912855 24 17827649363382404322 6058803 2 17906454677085089862 6679774 75 18115046150744162270 7226269 152 17632577140981022616 9896288 288 18120652435974398352 999808 66 17313106328438780442 > 541.66 19.12 2.86 1.65 17.49 1.57 -0.77 2.17 -13.21 -0.45 1.25 0.27 0.33 -2.01 > 1111.667 > 315.3 > 2 5 10 $$$$