107751 -OEChem-04252407083D 50 51 0 1 0 0 0 0 0999 V2000 -4.7614 0.0145 -0.0041 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 -0.4959 1.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5994 -2.1333 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4443 -3.9457 1.8015 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7096 -0.4252 -2.4338 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 -1.7099 0.2961 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 0.4312 -0.2750 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9405 1.8492 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2627 0.0856 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5524 2.3694 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6626 -0.6218 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 3.0814 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 2.1264 1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 -2.8318 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.5625 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3079 2.6076 2.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 3.3256 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 -3.0435 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9704 -0.3091 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0245 -2.2682 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6079 -1.1970 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3637 -0.4280 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7952 -1.4410 -1.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9561 0.0297 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3380 -0.4455 -2.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4986 1.0253 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6896 0.7876 -2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1581 0.3844 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 1.8970 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4304 2.5486 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 -0.8919 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4182 0.8280 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7212 -1.7362 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3321 3.2685 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5018 1.5791 2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 -3.7216 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -2.6981 2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9405 4.1199 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 2.4244 3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 3.6993 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4165 -2.1795 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 -3.2598 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6633 0.5073 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4220 -1.2563 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0585 -0.6307 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 -2.3971 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 0.2264 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4859 -0.6301 -3.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7728 1.9856 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1116 1.5631 -2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 11 2 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 107751 > 1.2 > 2 402 711 535 366 24 770 612 258 583 558 175 376 588 439 661 657 316 67 446 194 27 318 369 235 330 82 563 319 61 325 50 445 748 655 177 199 490 544 283 125 346 73 83 447 772 434 398 128 339 622 524 198 6 143 265 666 310 591 40 295 547 562 505 560 523 248 372 9 561 530 541 603 693 314 663 111 298 244 70 26 99 453 736 641 78 380 192 34 455 477 1 457 124 100 158 178 33 269 462 654 307 7 230 275 708 81 156 782 781 616 277 98 12 571 673 137 742 333 649 151 212 608 503 56 293 69 23 606 397 146 11 694 171 611 704 49 141 251 399 539 5 8 596 714 502 699 197 79 153 35 432 684 589 126 219 671 38 585 635 404 529 211 19 122 328 65 390 564 567 46 395 384 22 579 363 465 39 161 109 60 334 485 370 200 342 29 134 267 105 368 208 254 458 28 121 16 364 268 389 383 475 280 25 247 241 107 557 113 617 148 164 103 312 435 201 537 21 276 754 88 193 650 629 210 451 118 550 188 582 84 136 272 231 173 207 776 426 311 3 80 653 746 717 278 279 499 52 509 57 287 62 519 17 337 632 573 215 646 628 601 181 394 157 448 427 549 59 441 491 149 238 407 286 37 133 250 437 745 > 38 1 -0.37 10 -0.14 11 0.57 12 -0.15 13 -0.15 14 0.36 15 -0.15 16 -0.15 17 -0.15 18 0.66 19 0.65 2 -0.57 20 0.42 21 -0.14 22 0.06 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.43 33 0.37 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.73 7 0.06 8 0.14 9 0.23 > 12 > 6 1 2 acceptor 1 4 acceptor 1 6 donor 4 1 7 8 9 hydrophobe 6 10 12 13 15 16 17 rings 6 21 23 24 25 26 27 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0001A4E700000002 > 57.4497 > 30.446 > 10498660 4 18335435590167393902 11135609 187 18334294284065453365 11408170 132 18190435244598634621 12166972 35 17823966836932536874 13122387 1 18338815484758277632 1361 2 17917712434818465486 13617811 41 18040710398983689789 14931854 50 18337966618679052980 15322687 12 18188211012887758996 15328829 1 17775016670095845457 16989378 47 17986931116547792103 17492 54 18334022708982572008 1813 80 17845920845955064487 19026451 147 18341324501346974022 19311894 1 17262176731182330214 19319366 153 18260820480159211635 20775438 99 17842250826038636543 2132832 1 17755004312091854522 23559900 14 18267302225869395853 3534868 343 17976249141761494855 437795 51 18335426811581243083 469060 322 17027452206968066018 484989 97 18189064251296881035 6669772 16 18267009747091091989 70251023 43 18055077566588409742 > 531.04 11.86 4.44 2.22 17.86 0.77 0.54 -3.39 10.36 -3.63 -2.84 -0.97 -0.42 -0.05 > 1085.573 > 306.1 > 2 5 10 $$$$