53060632 -OEChem-04252421253D 55 58 0 0 0 0 0 0 0999 V2000 6.5553 -0.2386 1.0117 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 -2.7393 -0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.4016 -1.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3723 0.2892 0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 -0.5138 0.3103 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8473 0.7673 0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 -0.7892 0.5645 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 0.8948 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 1.4517 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0571 -1.1028 -1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1576 -0.9087 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 -1.5353 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 1.7733 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 3.1464 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 3.6820 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0830 -0.3945 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 2.8421 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 -1.0699 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3920 -1.0513 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8074 4.0165 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 5.1413 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 -2.2796 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7856 -0.8259 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1619 -2.5573 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9209 -0.5121 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6677 -1.5306 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9104 -1.1755 -1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1809 -0.5480 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1704 -1.2110 -1.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3058 -0.8976 -1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3651 -0.2218 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4005 -0.5000 2.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7053 -0.4415 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 -1.9806 -1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 -1.8812 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3995 -0.1899 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 1.4038 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7828 3.2662 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8171 4.7601 0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 4.5269 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 3.4395 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 5.4496 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 5.7286 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 5.3959 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 -0.5299 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2782 -2.9682 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7110 -3.4643 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8075 -0.2287 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6373 -1.4776 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 -1.4311 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2689 -1.4839 -3.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2795 -0.9350 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4336 -0.6967 2.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8122 -1.3887 2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0202 0.3690 2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 26 1 0 0 0 0 2 12 2 0 0 0 0 3 18 2 0 0 0 0 4 31 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 16 2 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 18 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 17 38 1 0 0 0 0 19 22 2 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 28 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 53060632 > 1 > 2 49 11 19 134 84 94 126 105 124 106 38 8 37 32 13 95 86 46 89 130 88 22 39 118 68 109 102 110 131 44 4 6 79 73 71 80 17 92 66 55 58 90 113 74 65 119 103 20 77 122 72 133 136 132 85 33 23 121 140 93 83 18 43 81 28 98 129 120 31 97 69 50 99 125 57 138 115 87 112 52 127 139 42 51 96 91 36 70 7 117 41 25 27 1 128 63 59 56 108 62 54 111 48 104 12 45 9 21 100 24 82 53 137 5 30 114 101 60 61 10 35 64 135 123 107 29 75 3 78 116 15 26 67 40 16 47 76 14 34 > 42 1 -0.08 10 0.12 11 0.36 12 0.57 13 -0.15 14 -0.14 15 -0.14 16 0.47 17 -0.15 18 0.57 19 -0.05 2 -0.57 20 0.14 21 0.14 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 -0.11 27 -0.15 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 0.42 32 0.06 37 0.15 38 0.15 4 -0.57 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 6 -0.63 7 -0.55 8 0.12 9 0.18 > 6.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 5 1 19 22 24 26 rings 6 23 25 27 28 29 30 rings 6 8 9 13 14 15 17 rings 7 5 6 8 9 10 12 16 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 18 > 0329A41800000002 > 111.7109 > 45.686 > 10050765 1 18121784091100442139 10411042 1 18409729522363399892 10675989 125 18192714677151538316 11331351 85 18060139799663375720 11456790 92 18409457968713567249 11646440 116 18408042905242551922 12107183 9 18343866636670472695 12166972 35 18273210919499010640 12236239 1 17704069616302489431 12664476 115 17967530156777022277 13383668 254 15553010305613642666 13590594 115 18410573968199058937 13617811 41 18337404760354570430 13673619 4 17894628145280552109 13782708 43 17604717806010079971 14068700 675 18131632279279557408 14117953 113 18343866597546425095 14849402 71 18337114586818974948 15021287 119 18342455950456733559 15042514 8 18266458712063011824 15081414 286 18189052178386697605 15183329 4 17989213667973472109 15198563 99 18264204712967778012 15400415 2 17400921298303687493 15419008 47 17821723923258091653 15439362 3 18121498213835091436 1577012 14 18059015102800640957 15849732 13 17918270948092041607 15927050 60 17617096902747924458 16087824 20 18410856529802099348 19301679 30 18192711142778309514 20238998 120 18342173341456306160 21033648 29 17241311591353678941 21223535 225 18337950087740644981 21344244 181 12252177430025303624 21792961 116 17968651618959644526 22122407 14 18339094739838712369 22311459 1 18410855452124406782 23536364 44 18189038824910822716 23559900 14 18337104687035116563 24771293 8 18129368454047748312 249057 25 17845935255897098069 249057 3 18413670227518931535 3103668 31 18116991092107893581 3178227 256 18334581247635633778 4340502 62 14405185071624216326 4403749 210 10231164049820015494 5219985 9 18413386519443498216 58902169 19 18129932482306798479 5969126 39 18340480063636961236 6058803 2 17769646826276609471 > 629.84 20.74 4.33 1.27 18.04 7.84 -0.1 -15.78 -5.67 -5.72 0.88 2.41 -0.53 -0.69 > 1357.276 > 346.8 > 2 5 10 $$$$