16193669 -OEChem-04252409423D 45 47 0 0 0 0 0 0 0999 V2000 -1.3121 3.1327 0.5023 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7902 -0.9361 3.3468 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 2.1186 -1.5378 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7959 -1.3453 1.2841 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 1.8454 -0.0923 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 0.5760 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2882 -0.8085 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5176 1.4321 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1908 0.9861 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0871 0.9025 1.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 -0.5405 2.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7056 1.0752 -1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8985 -1.6425 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 3.2346 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8751 -0.4669 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 2.3574 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9206 -2.7782 1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3099 0.2345 -2.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 -1.1246 -2.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 2.1338 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6021 -1.2024 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 -1.0622 -1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -2.5523 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5652 -2.4121 -1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2903 -3.1571 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 1.1847 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9581 1.2574 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 1.5034 2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 2.1315 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0025 -2.7126 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 2.9934 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7866 4.2691 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3744 -3.3358 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 -3.0580 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4982 -3.0479 2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7053 0.6462 -3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8703 -1.7836 -2.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 1.5244 1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1072 1.9020 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 3.1938 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3978 -0.7424 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2864 -0.4954 -2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8728 -3.1324 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 -2.8825 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0608 -4.2077 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 11 2 0 0 0 0 3 16 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 10 2 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 12 18 1 0 0 0 0 12 29 1 0 0 0 0 13 19 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 16193669 > 1 > 1 195 150 334 65 640 282 182 344 330 555 148 4 40 5 617 424 363 509 261 95 530 654 458 234 198 98 500 30 506 180 472 67 29 666 584 346 442 514 657 7 347 575 451 218 226 403 397 421 260 177 32 634 214 210 298 28 270 34 31 127 384 304 627 51 340 477 55 244 487 77 431 87 248 120 15 163 648 33 3 27 678 6 680 427 54 12 493 602 264 44 366 168 79 348 151 558 414 2 561 19 202 154 544 16 394 137 49 99 659 76 310 454 233 18 160 53 419 365 124 660 420 539 114 70 209 41 189 23 224 68 370 526 11 335 422 532 245 610 22 433 134 10 401 551 133 171 183 136 173 37 364 221 520 405 404 179 625 119 188 39 166 343 50 146 723 13 208 573 590 199 498 153 437 14 585 8 106 17 528 93 111 109 229 42 169 460 393 426 101 292 274 369 263 > 35 1 -0.33 10 -0.14 11 0.62 12 -0.15 13 -0.15 14 0.29 15 -0.14 16 0.57 17 0.3 18 -0.15 19 -0.15 2 -0.57 20 0.3 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 28 0.15 29 0.15 3 -0.57 30 0.15 36 0.15 37 0.15 4 -0.48 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.66 6 0.03 7 0.12 8 0.07 9 0.44 > 6 > 5 1 2 acceptor 1 3 acceptor 6 15 21 22 23 24 25 rings 6 4 6 7 8 10 11 rings 6 6 7 12 13 18 19 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00F7188500000001 > 75.4905 > 25.394 > 11370993 70 17910088537197976292 11582403 64 16604846223987576157 12156800 1 16965142624938865866 12422481 6 17482303443056480465 12539773 59 17487925361282117899 12553582 1 18268443343018908972 12596599 1 17274558524653118172 13911987 19 17905330980819223516 14251757 17 18114452423185894911 192875 21 18268416963103267950 19777482 4 18200877257995695377 19930381 70 18196361740050493023 21285901 2 17244427727128511011 21315764 21 15505192398344649394 23419403 2 17969525821588746715 23728640 28 17838906931783667753 238 59 18194398024967603494 35225 105 17182810682684162078 3797600 57 16414902158715546472 463206 1 17983842652118866135 469060 322 17326893379401625102 513532 50 17470669634797349285 9925002 15 16461323195879062219 > 496.64 6.04 4.05 2.41 2.14 1 1.11 -2.46 -2.36 1.54 0.4 -1.86 -0.73 0.12 > 1050.483 > 280 > 2 5 10 $$$$