5283280 -OEChem-09272321073D 43 43 0 1 0 0 0 0 0999 V2000 1.4520 -4.4621 -0.3842 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0471 2.4735 1.6638 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 -3.2694 0.3961 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4382 -3.4756 -0.6158 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6947 -2.4004 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 -0.9219 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -3.8808 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 -0.0455 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 1.4363 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4570 2.3663 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6895 -2.6365 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1119 3.8501 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3067 4.7299 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 -1.6186 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0297 -0.4542 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6531 0.5657 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4204 1.8089 0.4596 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1270 2.7279 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0613 3.2066 -1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 -3.3312 1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 -2.9517 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 -2.7127 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0114 -2.5427 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 -0.6125 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7771 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 -4.4340 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 -4.5264 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 -0.3359 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9453 -0.2062 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4284 1.7067 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9869 1.6023 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 2.1279 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7862 2.1670 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2796 4.0998 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 4.0623 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1458 4.5251 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6412 4.5621 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0394 5.7863 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4898 1.5833 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 3.0353 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1003 2.6923 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7870 3.8753 -2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1072 2.9427 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 17 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 4 7 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 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 14 3 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 16 3 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 M END > 5283280 > 1 > 1 15 1133 399 721 1234 99 993 1144 5 1218 75 197 282 840 1045 490 238 305 466 237 534 838 758 866 160 1091 227 1051 563 40 1214 604 386 8 725 953 908 918 493 751 1260 621 893 1272 445 36 525 474 830 719 416 229 82 565 602 488 380 883 344 1083 635 882 93 531 881 104 748 391 1275 294 1007 123 115 1090 740 1182 744 1027 703 472 547 796 1155 263 3 185 1190 1326 487 64 1119 65 1271 1058 279 817 273 18 1290 853 566 1016 1040 1115 1176 191 1010 786 51 505 23 267 134 705 607 124 12 512 760 793 889 287 1121 57 37 1222 1160 477 936 483 1224 1052 997 181 1128 407 1320 188 839 632 228 359 610 548 1245 561 38 309 406 989 418 145 660 511 1054 91 692 106 85 665 789 286 637 738 960 225 1164 256 843 583 874 84 211 815 377 675 1220 393 10 1086 220 1125 54 68 158 814 136 94 1057 973 907 387 379 1252 351 6 680 1227 792 909 326 9 171 747 46 1179 371 105 1013 420 131 209 695 699 20 329 922 972 222 549 243 278 1293 59 212 1139 96 352 578 2 363 771 613 904 1131 53 34 1110 928 1100 585 70 206 1020 30 421 132 403 536 108 850 396 235 1307 1241 630 4 32 1302 439 348 1165 1055 117 1266 382 1282 1231 332 463 50 910 58 97 913 22 13 1313 87 1239 1173 746 865 888 664 1265 62 1154 489 14 1117 74 98 1311 452 544 441 931 945 292 443 765 537 17 430 615 454 461 759 > 17 1 -0.3 11 -0.2 16 -0.2 17 0.62 18 -0.29 19 -0.3 2 -0.68 20 0.1 21 0.1 3 -0.05 4 -0.05 40 0.15 41 0.4 42 0.15 43 0.15 5 0.09 7 0.3 > 8.6 > 7 1 1 acceptor 1 13 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 2 donor 3 5 6 8 hydrophobe 3 9 10 12 hydrophobe > 19 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 00509DD000000001 > 6.5843 > 35.535 > 10838868 217 18119779492862191688 10937287 8 18411699928234962986 12100795 323 18333722511884975773 12107183 9 18336249233662696842 14251764 75 18341625831667383289 15081414 286 17981334382364452699 15322535 138 18196076957801830056 155225 5 18051416468009741992 16067690 210 17038636628256572392 16988056 13 18050566236261954294 1768 85 18266470810911837177 20621476 13 18193833743648348517 21388113 180 18336262366808108909 21860390 5 17769372721385086151 325973 47 17833266428612476845 4487111 67 18122624130821667680 474 4 18124590878246127827 5283173 99 17981616176186698936 5312510 48 17833544601465887381 53794403 172 18338798905820492373 550186 7 17767139957319747780 6475588 51 17183345561249815020 7808743 9 18124033696301325274 > 379.27 12.08 8.13 0.93 2.85 0.85 -0.03 -21.91 0.55 3.52 1.53 -1.1 -0.67 0.29 > 726.319 > 231.4 > 2 5 10 $$$$