50986163 -OEChem-03262312443D 83 87 0 1 0 0 0 0 0999 V2000 6.0074 -1.6849 1.6928 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0780 0.6595 0.1276 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7392 2.1520 1.2298 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 -0.5010 -1.0341 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1473 -0.6593 -1.2883 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2000 -0.4283 -2.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 0.8003 -0.3267 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0931 0.4650 -0.8442 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3391 0.9432 -0.3825 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8429 -1.7558 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9967 -0.3020 0.3187 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8315 -2.0169 -1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 2.0319 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 -1.5473 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4852 1.8886 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8070 0.1097 0.5003 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4848 0.1285 0.3626 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9576 2.0916 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4664 -2.3599 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4082 1.6363 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4691 -1.2864 0.4321 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7928 1.1574 -1.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 -0.5625 1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4092 -0.6445 1.2970 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9628 0.2949 1.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9960 1.0696 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8306 -0.0464 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 -2.1318 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4757 -0.1129 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8808 0.4603 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0223 -0.5294 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0590 1.7779 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2489 0.0468 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4503 -1.1441 -1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2477 0.5106 -2.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 -1.2536 -3.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.7119 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8829 0.4870 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -2.5487 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2441 -2.1455 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -2.8201 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6071 -1.9950 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6442 2.2892 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6992 2.9058 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 -1.4744 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -2.4643 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8332 2.3783 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8822 2.5278 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8754 0.0236 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4223 2.2393 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 3.0527 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9732 -3.3308 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6969 -2.4844 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 2.2062 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 1.8360 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2799 -1.3495 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 0.3681 -2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 2.1072 -2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 1.2149 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 0.2597 2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 -0.7099 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9487 -1.4702 2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 -0.5484 2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5631 0.2013 2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 -0.4635 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 1.2718 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7222 -1.0658 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4612 -0.5967 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8223 0.9895 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 -2.6548 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 -2.6295 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 -2.2997 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8839 0.4504 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5035 -1.1439 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6470 -1.3381 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0439 2.2288 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2127 2.4420 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7797 0.7803 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9621 0.5295 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9590 -0.7522 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6063 -1.6282 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2236 -1.9047 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8553 -0.3846 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 67 1 0 0 0 0 2 26 1 0 0 0 0 3 26 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 37 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 19 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 27 29 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 30 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 M CHG 1 2 -1 M END > 50986163 > 1 > 3 120 45 98 130 47 119 75 168 8 28 49 67 114 161 163 97 10 36 134 73 69 14 21 94 129 37 19 46 91 11 6 72 107 150 141 137 60 64 50 29 176 62 35 147 108 40 151 110 88 77 63 170 177 13 109 55 164 123 80 102 48 44 16 71 76 144 33 17 32 68 143 43 174 18 131 140 1 139 95 156 105 34 160 2 138 38 175 96 85 154 70 157 65 12 125 22 159 66 171 142 9 100 99 153 31 23 136 5 84 7 146 162 118 124 52 112 54 4 42 178 86 103 149 148 56 81 127 111 15 39 126 116 152 93 51 59 166 117 121 158 61 87 135 128 169 89 106 20 26 165 78 74 173 122 53 172 155 132 41 83 113 133 79 58 57 167 27 145 101 24 82 115 25 30 104 90 92 > 22 1 -0.68 10 0.09 12 0.09 16 -0.11 2 -0.9 21 0.28 26 0.91 29 0.14 3 -0.9 30 -0.28 31 0.14 32 -0.3 35 0.1 36 0.1 4 -0.19 5 -0.19 6 -0.2 67 0.4 7 0.09 76 0.15 77 0.15 8 0.09 > 8.4 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 32 hydrophobe 3 2 3 26 anion 3 31 33 34 hydrophobe 5 24 27 29 30 31 hydrophobe 5 9 11 17 18 20 rings 6 4 7 9 10 11 14 rings 6 5 8 12 16 19 21 rings 7 4 5 6 7 8 13 15 rings > 34 > 5 > 5 > 0 > 0 > 0 > 1 > 1 > 0309FCB300000003 > 140.5295 > 66.159 > 10165383 225 11312054353664594608 10299344 5 8718829791096366857 10554248 39 17603589659866827543 11135609 201 17059764625053133296 11719270 70 18341896277479411335 11796584 16 16950573210991754458 11828532 37 17386581279244084993 12373685 5 18338794636797469855 12516196 113 17989209235752092081 12730499 353 10952052243064889236 13533116 47 18335422318618320130 13811026 1 18333452027913834323 13914758 101 17822009775149406513 1454969 45 11672063039205291249 15131766 46 17912072052534333064 15142383 8 16732698359060708006 15183329 4 16153712003432613271 15840311 113 9439395831560633819 17349148 13 17749685033744786186 1813 80 16588028992298856134 20028762 73 18129949974970987111 20105231 36 9151175376641301473 20157964 124 18343587338899315670 20511986 3 18201993348213532663 20567600 234 17561361785745188184 21223535 225 18187640247180887301 21304304 249 18336266756618132550 21521721 280 17489870449392297139 21781051 124 15792029887011777593 21859007 373 17895747401290070093 22149856 69 16486708991420291339 23559900 14 18268454406875931710 24771293 8 18060146444220694457 249057 3 16081091498006279603 2747138 104 12391507607926666903 3004659 81 16298394556398256878 3009799 131 18408323289824953409 34797466 226 14764353751429047769 4258327 124 15266488681710241616 4325135 7 16200433572079215385 4340502 62 17489587853054472439 439807 62 8935006975251072272 44317340 157 8286196132735900362 474113 269 17823124645053167458 5104073 3 18270697362987724008 5381727 24 15841551865173197894 57816373 69 18053950550138276622 58260988 393 15841278047199977659 59755656 215 16732980895274226971 6004065 56 18130506426938900137 6523845 18 15698002916885019964 8988823 20 17418093217327850072 > 682.1 21.31 2.2 1.65 37.45 0.02 -0.19 1.05 2.8 -1.68 -0.07 -0.96 0.19 0.26 > 1445.078 > 378.7 > 2 5 10 $$$$