44567218 -OEChem-05032421123D 68 75 0 1 0 0 0 0 0999 V2000 2.9471 -0.2280 -1.6076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 -0.2415 -0.6655 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3793 1.7004 3.6475 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0554 1.3150 -2.4265 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2481 -4.0164 -3.2308 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0635 -0.6466 -0.4249 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 5.7738 -2.2996 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2449 -1.9775 -2.4378 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 0.2306 0.7860 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8423 -1.2735 1.1309 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7936 0.9264 1.8467 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0779 0.3896 -0.6302 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5774 -1.4064 2.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 -2.0036 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3234 0.6735 1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 0.5484 3.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 -0.4754 3.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9753 1.8134 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 -1.4435 -1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 0.1067 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 1.0409 2.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0642 -3.2767 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5018 -0.7465 4.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4376 -0.1537 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 -2.1136 -2.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9678 2.2125 -1.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9014 2.7454 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0179 0.7969 2.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 0.1909 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 -3.9494 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6727 -3.3648 -2.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 3.5434 -2.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 4.0762 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 4.4752 -1.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 -0.0664 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9569 0.1496 1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0164 -0.3290 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4150 -0.8081 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4153 -0.4100 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1127 -1.3691 -1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1446 -0.9695 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5025 -1.4400 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 0.6448 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 -1.7364 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 2.0109 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6503 -1.2124 2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 -2.4370 2.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9197 1.2041 4.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0552 -3.7669 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 -1.7435 5.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0971 -0.0226 5.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5939 -0.6978 5.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 -0.6146 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0953 -1.6548 -3.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7253 2.4901 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7621 1.0930 2.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0922 -4.9307 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 3.8556 -3.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 4.7966 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 1.8709 4.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 1.7727 -3.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1688 -3.4650 -4.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0473 0.5951 2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9788 5.8724 -2.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9280 -0.0486 1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6026 -1.7301 -2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2269 -1.0317 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1845 -1.9515 -2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 60 1 0 0 0 0 4 26 1 0 0 0 0 4 61 1 0 0 0 0 5 31 1 0 0 0 0 5 62 1 0 0 0 0 6 35 1 0 0 0 0 6 38 1 0 0 0 0 7 34 1 0 0 0 0 7 64 1 0 0 0 0 8 42 1 0 0 0 0 8 68 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 43 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 44 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 45 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 23 1 0 0 0 0 18 26 2 0 0 0 0 18 27 1 0 0 0 0 19 25 1 0 0 0 0 20 24 2 0 0 0 0 21 28 1 0 0 0 0 22 30 2 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 29 1 0 0 0 0 24 53 1 0 0 0 0 25 31 2 0 0 0 0 25 54 1 0 0 0 0 26 32 1 0 0 0 0 27 33 2 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 35 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 32 34 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 2 0 0 0 0 39 65 1 0 0 0 0 40 42 2 0 0 0 0 40 66 1 0 0 0 0 41 42 1 0 0 0 0 41 67 1 0 0 0 0 M END > 44567218 > 0.8 > 1 10 8 5 7 9 4 6 3 2 > 58 1 -0.36 10 0.14 11 0.28 12 0.7 13 0.14 14 -0.14 15 -0.14 16 -0.29 17 -0.28 18 -0.14 19 0.08 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.14 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.05 3 -0.53 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 0.08 35 0.09 36 -0.15 38 0.14 39 -0.15 4 -0.53 40 -0.15 41 -0.15 42 0.08 48 0.15 49 0.15 5 -0.53 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.28 60 0.45 61 0.45 62 0.45 63 0.15 64 0.45 65 0.15 66 0.15 67 0.15 68 0.45 7 -0.53 8 -0.53 > 2.6 > 16 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 5 6 35 36 37 38 rings 6 1 9 10 12 14 19 rings 6 14 19 22 25 30 31 rings 6 15 20 21 24 28 29 rings 6 18 26 27 32 33 34 rings 6 2 9 11 12 15 20 rings 6 37 38 39 40 41 42 rings 6 9 10 11 13 16 17 rings > 42 > 3 > 1 > 0 > 0 > 0 > 1 > 108 > 02A80AB200000001 > 132.657 > 81.588 > 10190108 129 17203029860428286594 10721379 63 17822008756646318513 10974685 15 16301790011128725282 11115154 58 17968951772970736693 11331351 85 18053400811229327369 11377469 6 18198912422417322371 11578080 2 18054221026367620704 11763715 3 17774460294714279809 11966995 178 17676485061086303653 12166972 35 18342747286599254103 12539747 72 12108944174174302092 12788726 201 17173221898067063336 131258 38 17846490414084454534 13782708 43 18272364279410557103 14068700 675 18129673980065940718 14114206 34 17097799879857314468 14143925 63 17630343955625184135 14537116 161 16877935019961045591 15001296 14 18115303509953519167 15448158 6 17486778476245000486 15684393 108 18124871516458610223 19311894 1 17899972734392505125 20775438 99 18190459553064275191 21130935 74 17060049377222343667 21133410 32 13249798401776921692 21304303 282 17262158533179089300 23522609 53 17771941400608949753 23559900 14 18262248797624423787 25222932 49 16772655805957874687 25223398 141 17698748921107618105 376196 1 17538296424382063804 4066623 53 17530685381819517796 5104073 3 16200435784763366411 513532 50 17676768772506689793 57527295 17 17314240964061202248 6086070 43 17895743012118401325 6677587 24 17901643167369291477 70251023 43 18262253135098280812 > 817.39 15.94 4.85 4.19 46.55 6.02 -3.48 -16.07 8.11 -9.63 5.7 -5.01 -1.24 -0.34 > 1884.444 > 414.8 > 2 5 10 $$$$