69331613 -OEChem-05052422413D 51 52 0 1 0 0 0 0 0999 V2000 -1.8432 0.7159 -0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 0.4000 0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -2.7733 -0.1053 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4256 -2.6089 0.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0281 -2.1815 0.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5686 -0.8493 0.8744 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 -2.0049 -1.1896 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1024 1.3493 1.6626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 1.5060 -1.9297 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 3.3993 -1.2594 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1697 1.9904 0.5723 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 0.1079 0.6744 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9922 -0.6794 -0.3062 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5099 -0.8400 -0.5992 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7111 -1.3769 0.1391 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2228 -1.2510 0.4111 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6922 -1.8185 -0.5866 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4710 -0.4346 0.0661 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9045 -1.1601 -1.2512 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2222 0.2146 -0.6463 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2302 1.0627 0.2680 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9598 1.4968 -0.4736 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9582 1.0840 -0.6063 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6176 2.9620 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7304 1.0099 1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1530 0.6794 2.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1098 -0.8239 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 -0.6449 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 -1.2295 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0744 -1.2468 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4455 -2.7451 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 -0.6281 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 -1.0180 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 0.6968 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0985 1.6294 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0818 1.3285 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 1.9888 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1135 3.1067 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5154 3.5866 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4663 -3.1349 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 -0.6282 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5477 -2.6328 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 -2.7826 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8038 -2.8578 -1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3383 -0.3111 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2585 0.9784 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 2.3431 -1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5438 4.3342 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 0.9360 3.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0472 1.2527 2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3838 -0.3862 2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 22 1 0 0 0 0 2 14 1 0 0 0 0 2 23 1 0 0 0 0 3 15 1 0 0 0 0 3 40 1 0 0 0 0 4 16 1 0 0 0 0 4 42 1 0 0 0 0 5 17 1 0 0 0 0 5 43 1 0 0 0 0 6 18 1 0 0 0 0 6 45 1 0 0 0 0 7 19 1 0 0 0 0 7 44 1 0 0 0 0 8 21 1 0 0 0 0 8 46 1 0 0 0 0 9 23 1 0 0 0 0 9 47 1 0 0 0 0 10 24 1 0 0 0 0 10 48 1 0 0 0 0 11 25 2 0 0 0 0 12 20 1 0 0 0 0 12 25 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 69331613 > 0.8 > 1 131 86 132 119 44 46 9 115 96 34 101 130 54 84 29 112 88 114 103 122 49 68 56 42 74 111 97 93 35 109 24 117 22 87 25 71 75 83 110 120 66 64 38 79 36 126 32 105 107 76 40 73 90 89 18 123 118 26 133 45 70 128 39 50 95 48 94 104 77 8 17 62 47 55 28 91 121 106 127 41 102 98 60 11 51 124 21 72 113 19 100 4 125 99 82 81 43 85 27 30 80 52 92 37 15 129 23 12 31 134 63 10 14 108 57 20 53 116 61 59 6 7 33 13 69 67 16 78 65 5 2 3 58 > 35 1 -0.56 10 -0.68 11 -0.57 12 -0.73 13 0.28 14 0.28 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.3 21 0.28 22 0.28 23 0.56 24 0.28 25 0.57 26 0.06 3 -0.68 4 -0.68 40 0.4 41 0.37 42 0.4 43 0.4 44 0.4 45 0.4 46 0.4 47 0.4 48 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 7.4 > 22 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 13 16 18 21 22 rings 6 2 14 17 19 20 23 rings > 26 > 10 > 1 > 0 > 0 > 0 > 1 > 2 > 0421EA9D00000001 > 70.1474 > 111.77 > 10319926 262 18337939101098075834 10369192 42 17702097170342624824 10646746 165 18341331115606672206 10670039 82 18262252066337240244 11132069 177 18408890624728974509 11595378 159 18041266708347458640 12403259 415 18342743970446710012 12422481 6 18117537562824921418 12507560 40 18271807904265640854 12596602 18 17240756320063720408 12633257 1 17530965825608509274 12670546 56 18410572855854971511 13140716 1 18047191035795439891 13224815 77 18411420583646310231 13675066 3 18343023289471202894 13692114 37 17031036335312313357 13965767 371 17681548139099637348 14081887 123 18409162186531120045 14178342 30 18187639159588211806 15196674 1 18411989026947318799 15536298 74 18342182137258742742 15961568 22 18335423529867929556 17349148 13 17240769483800436883 17980427 23 18195235853218619020 1813 80 16226042250653264230 18186145 218 18270689640562802079 21033648 29 18342450401111307784 21452121 103 18131627873107289570 21792934 111 18336551534904189961 22149856 69 18197522743437592619 23402539 116 18339069518846289855 23557571 272 18342188760003120877 23559900 14 18271814471619101526 2838139 119 16056303025870580320 3117164 225 18045760314129387082 350125 39 18337404729387322445 445580 44 17312812758644675933 495365 180 17632293472083222758 5104073 3 18340493270413899395 633830 44 17703228386838120535 653340 110 18265332807276009837 7064713 232 18338807723494417565 7808743 9 18197212766778070352 9862522 239 18337090298905152932 > 465.52 11.09 3.05 1.45 2.16 0.58 0.42 2.52 5.07 -1.32 -0.62 1.75 0.53 1.45 > 956.952 > 262.2 > 2 5 10 $$$$