9106949 -OEChem-05092400333D 47 49 0 0 0 0 0 0 0999 V2000 2.8270 -0.9147 -1.5925 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6415 -1.3465 -2.3108 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0822 -0.7216 -2.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4332 1.4010 0.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 3.4368 1.0511 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3130 -0.7283 1.9464 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 -1.9256 -0.2512 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 -2.3677 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1563 -1.5574 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4427 -2.7275 1.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5128 -1.6728 2.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 0.6050 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 0.8854 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 1.4864 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 2.0854 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1376 2.6864 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8116 2.9860 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 2.3983 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8267 1.5936 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5428 0.3855 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7522 -0.7206 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 0.3800 -1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4205 -1.8385 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 -0.7378 -1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8777 -1.8472 -1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 -1.2236 2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1455 -1.5724 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 -3.2324 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9523 -2.3043 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 -0.5822 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8955 -3.7260 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 -2.7129 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -1.9425 2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0498 -0.7183 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3367 0.1728 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4871 1.2845 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9268 3.3891 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5903 3.9267 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9925 1.7305 1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 2.4980 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8375 1.2367 -2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5893 -2.7061 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0218 -0.7449 -3.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3980 -2.7177 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 -0.9762 3.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 -2.3122 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 -0.7754 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 9106949 > 1 > 1 13 410 385 91 578 42 314 466 18 594 198 661 67 456 32 23 628 423 517 354 645 496 153 156 34 362 579 21 689 528 540 47 43 311 389 10 247 376 536 2 240 610 305 181 513 687 121 229 208 691 509 14 24 518 261 473 16 97 74 257 653 428 80 605 144 524 590 174 417 12 414 263 8 28 249 401 141 665 566 102 194 455 479 215 88 303 123 3 525 31 682 329 117 81 219 238 143 22 287 355 17 214 9 310 480 228 29 225 217 252 302 472 668 309 323 187 494 20 178 50 421 458 4 442 168 226 30 6 140 641 92 412 629 288 78 278 415 165 125 5 363 237 126 188 420 397 565 96 521 151 694 26 37 128 108 602 316 609 292 62 503 529 176 59 75 601 656 132 138 236 182 93 317 66 335 52 600 514 587 234 135 111 527 70 150 386 353 61 77 286 398 85 520 429 573 53 224 519 72 > 32 1 1.45 12 -0.01 13 -0.15 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 0.63 19 0.42 2 -0.65 20 -0.14 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 3 -0.65 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.43 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.36 7 -0.85 8 0.36 9 0.36 > 8 > 7 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 9 10 11 rings 6 12 13 14 15 16 17 rings 6 20 21 22 23 24 25 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 008AF60500000001 > 67.6276 > 35.541 > 10090160 65 18194402423115289684 11578080 2 17677882440890681828 11991303 11 17467358150883418572 12363563 72 18412544288803726679 12553582 1 18340780229979008553 12788726 201 18124611785714349905 13083527 12 18339623586891868848 13224815 77 18413113861575710287 14251757 17 17821723962054955513 14848160 33 18412259566879219693 15003188 105 18336539525136848174 17134984 74 17911499198496733871 17809404 112 17914313711465132359 19026451 147 18340470253663294291 20645477 70 18342739666963534061 21315759 227 18115875277041964339 21315764 21 16588861244643116643 21315764 371 15338822210338134623 21421861 104 18340498776219224121 235170 7 17023471953163362005 23559900 14 18040710398302966620 238 59 18265898132055377202 25222932 49 18122620828086665327 463206 1 18338233898646775867 5081480 168 8357722731540490152 57527295 17 18333729113766258147 5895379 119 17846219981383946838 7471813 234 18335973173848916498 7808743 9 9150301273154188690 > 504.59 10.09 3.69 2.11 8.15 1.45 0.35 -5.02 2.63 -2.57 -1.61 -0.23 -1.27 -0.72 > 1063.333 > 284 > 2 5 10 $$$$