14239303 -OEChem-10042217473D 37 37 0 1 0 0 0 0 0999 V2000 -0.9169 -0.3854 1.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5368 1.2787 0.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 1.1868 -1.9178 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6096 -1.2033 -1.9148 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9711 1.7092 1.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1423 -3.0182 0.9952 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 0.9822 -0.9416 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3875 -0.5201 -0.6868 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8491 1.7030 0.3556 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1490 -1.0864 0.0152 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6818 1.0166 1.0777 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3235 -2.5621 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6402 0.6571 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 0.9602 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 0.0919 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9846 0.5952 -1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6435 -1.4052 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1589 1.3890 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2669 -0.6791 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 2.7422 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2618 -0.9943 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 1.4348 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 -3.1773 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1479 -2.7047 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4605 0.6886 -2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4012 -0.8165 -2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 2.2270 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 1.0700 2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4756 -0.4167 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5857 -2.9359 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 2.0244 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 0.2180 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9732 0.2546 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0442 1.6886 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 -1.8399 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 -1.7671 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5942 -1.8011 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 0 0 0 0 4 8 1 0 0 0 0 4 26 1 0 0 0 0 5 9 1 0 0 0 0 5 27 1 0 0 0 0 6 12 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 M END > 14239303 > 0.8 > 22 629 455 1027 472 143 571 1136 9 65 761 778 879 543 837 1160 734 176 720 834 348 1074 1093 378 329 937 875 615 942 917 923 1122 416 1101 718 20 1041 960 1071 428 949 15 291 178 894 72 468 155 410 966 596 713 611 467 281 559 832 195 1069 26 717 358 841 941 363 271 885 342 769 575 269 459 244 372 453 382 729 599 144 884 624 1175 877 258 183 528 1076 41 673 334 1096 7 5 1106 896 913 102 704 50 1137 130 767 789 229 118 988 149 488 115 785 292 12 553 222 522 398 447 1155 658 1037 16 104 391 808 610 336 1022 602 1112 930 246 10 682 501 25 56 290 758 971 1068 907 331 128 598 994 294 361 1052 627 332 19 750 680 279 254 630 876 45 436 1 892 39 1090 48 644 444 293 127 1081 893 157 551 308 952 709 731 515 563 23 461 213 156 77 1066 284 437 782 803 891 509 277 191 516 898 992 1024 357 797 147 954 405 80 614 1010 755 445 496 700 113 14 3 339 576 751 867 532 786 52 432 64 1158 200 1126 225 953 169 858 237 1026 451 86 28 388 711 158 636 902 479 435 740 973 606 672 918 160 707 384 914 355 233 359 360 217 744 309 425 377 862 120 1165 549 188 98 471 4 951 150 38 13 369 364 1088 219 228 11 374 617 313 768 125 523 486 298 507 431 367 107 > 22 1 -0.56 10 0.28 11 0.56 12 0.28 13 0.42 14 -0.29 15 -0.28 16 0.14 17 0.14 2 -0.56 25 0.4 26 0.4 27 0.4 3 -0.68 30 0.4 31 0.15 4 -0.68 5 -0.68 6 -0.68 7 0.28 8 0.28 9 0.28 > 5.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 3 15 16 17 hydrophobe 6 1 7 8 9 10 11 rings > 17 > 0 > 5 > 0 > 0 > 0 > 1 > 1 > 00D9464700000016 > 38.0159 > 60.954 > 10610426 29 14978533213667089447 11127187 94 18262797509407668294 11322862 65 18409739451589349131 12173636 292 18337114471065821824 12824470 246 14906469022253622037 13024252 1 14273453699843710569 16945 1 17900509527941481649 18981168 100 14201953463701066314 19930381 70 16981265829121107887 20645476 183 17895185619187671730 20871999 31 18410577318436612444 21665056 4 18408042888094571650 22802520 49 18121487222680705227 23557571 272 17829038063663758888 23559900 14 18200580519175246320 27216 239 7997977859986469662 2748010 2 17545023261957681563 4175511 318 18040720264275102484 4921388 177 18335714874662986126 81228 2 18117555360494026419 9709674 26 18273217525818055422 > 314.64 6.71 2.45 1.45 9.88 1.77 0.44 -0.84 2.24 -1.37 -0.62 -0.83 -0.13 -0.32 > 621.988 > 185.1 > 2 5 10 $$$$