650437 -OEChem-04262415163D 56 59 0 1 0 0 0 0 0999 V2000 2.7696 0.5477 1.5166 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 0.1911 2.6492 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5955 1.9464 1.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 -2.1286 -0.4506 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 2.8548 0.9733 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3094 -1.2602 -0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 2.5644 -1.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 1.4628 -1.5997 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 -0.2120 1.6885 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0910 2.2971 0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 0.4798 2.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2108 -1.6866 1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9859 0.7530 1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 -0.2657 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 -0.1101 1.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1409 0.1878 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4765 -2.3377 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9979 2.0556 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 1.3989 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2205 0.2398 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1846 -1.4162 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2049 -0.7069 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2282 1.7214 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6364 -3.1096 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 -0.4237 -2.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2744 -0.3872 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 -2.0796 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2858 0.8240 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5149 -1.5834 -2.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 1.4477 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8269 -3.4156 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1981 -2.7960 -1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3700 -0.8723 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 3.8192 -1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1076 -0.1045 3.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5851 1.4125 2.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7343 -1.9487 2.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2169 -2.1037 1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0290 -1.0375 2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1274 3.1711 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3752 -1.8191 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2075 -1.6548 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2455 2.6625 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 -3.4269 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6041 -0.0475 -3.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3141 -2.9813 -0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0849 1.1315 -1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9365 -2.1000 -2.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 -4.0131 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4785 -2.7353 -2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0228 -0.7642 -2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1059 -1.6830 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8814 0.0258 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3293 4.6083 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1051 3.8335 -2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8312 4.0006 -0.8272 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 9 1 0 0 0 0 1 14 1 0 0 0 0 4 17 1 0 0 0 0 4 32 1 0 0 0 0 5 18 2 0 0 0 0 6 26 1 0 0 0 0 6 33 1 0 0 0 0 7 30 1 0 0 0 0 7 34 1 0 0 0 0 8 30 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 17 24 2 0 0 0 0 19 23 1 0 0 0 0 20 25 2 0 0 0 0 20 30 1 0 0 0 0 21 27 1 0 0 0 0 21 41 1 0 0 0 0 22 26 2 0 0 0 0 22 42 1 0 0 0 0 23 28 2 0 0 0 0 23 43 1 0 0 0 0 24 31 1 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 31 32 2 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 650437 > 1.2 > 1 86 12 171 404 109 575 152 348 226 10 451 60 329 182 217 164 548 513 611 103 84 584 205 73 372 254 412 244 279 101 81 428 89 2 6 436 323 190 67 309 183 443 235 592 207 698 9 560 500 356 151 305 123 68 202 549 274 128 23 343 358 527 170 483 47 455 409 564 263 130 180 461 362 545 398 100 156 16 76 690 601 107 131 19 94 112 410 18 301 353 499 299 43 276 5 51 685 132 121 314 48 176 295 672 82 330 468 196 177 63 4 278 8 472 488 15 430 642 45 300 75 206 280 647 536 638 126 216 413 221 59 230 7 490 231 256 516 481 114 321 33 326 396 64 52 604 127 149 608 110 450 70 165 510 88 325 365 342 166 32 194 37 310 21 90 417 352 249 414 104 515 212 658 135 338 133 573 50 105 333 39 172 92 655 17 403 562 83 480 80 523 260 200 531 458 42 143 264 117 3 24 53 282 28 65 46 551 261 465 71 585 381 682 161 77 136 150 386 87 35 158 637 243 649 232 22 137 615 588 380 > 46 1 1.45 10 -0.55 11 0.49 12 0.54 13 -0.12 14 -0.01 15 -0.18 16 0.03 17 -0.04 18 0.62 19 0.12 2 -0.65 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.63 31 -0.15 32 -0.01 33 0.28 34 0.28 39 0.15 4 -0.28 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.36 7 -0.43 8 -0.57 9 -0.85 > 9 > 11 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 5 4 17 24 31 32 rings 6 10 13 15 16 18 19 rings 6 14 20 21 25 27 29 rings 6 16 19 22 23 26 28 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0009ECC500000001 > 91.8129 > 55.874 > 10930396 42 18264749010621641650 11578080 2 17844536706976269664 11828532 37 18200589332553996519 12156800 1 17555437789194298236 12166972 35 18343025449929430198 12597179 24 17201613749407193098 12633257 1 13046220662359629252 13617811 41 18338222861345709845 14068700 675 18270121210605852236 15001296 14 18115300224150219543 15849732 13 18113887244439924618 16114785 44 15544545435810611192 17492 54 18337402637537756559 17909252 39 17703513177335132519 1813 80 16271933718254614849 18681886 176 18335696126940867672 20775438 99 18126835225816580367 21304303 94 18269556203320774765 21857420 4 17049320531030133751 21860390 5 17313661547129256618 22393880 68 18199742558006785855 23559900 14 18409452479154953588 238 59 18262814994340797720 4280585 95 17116075790088258270 463206 1 18343018909110943679 484989 97 18271251620070743359 513532 50 18260824917266051676 6669772 16 17987224715462596584 > 652.51 11.6 3.71 2.32 17.06 0.24 -0.46 -2.04 6.69 -1.65 1.13 -1.99 0.28 -0.3 > 1411.714 > 358.5 > 2 5 10 $$$$