51182166 -OEChem-04262413203D 52 54 0 1 0 0 0 0 0999 V2000 2.8667 1.8686 0.4373 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -0.6497 -1.6456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 -1.3301 1.7584 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3107 -1.6401 -0.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 -2.1060 -0.4272 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4270 -0.7611 -0.4479 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8776 -0.0378 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7862 0.8108 1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5805 -1.5579 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2146 1.8844 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 -1.5097 -0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1211 -2.6037 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7803 2.9205 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7114 3.5838 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 2.9058 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2376 -1.0606 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.4992 0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 -0.2365 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2490 0.1906 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0956 -0.9781 1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7004 -0.7311 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4164 -0.5661 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0211 -0.3191 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2435 -0.7512 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5755 1.5439 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5645 -0.3397 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8963 1.9555 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8909 1.0136 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1263 -0.0157 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2304 -0.7748 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7363 0.6041 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9774 0.1623 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2100 1.2955 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -2.3360 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2680 -2.0536 -1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4274 -0.9050 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4533 -2.3963 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 -2.9649 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 -3.4344 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8310 3.1687 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 -2.2635 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 4.4477 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5219 3.0281 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7552 -1.2348 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 -0.7510 -1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0725 -0.5081 2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3643 -0.0591 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0063 -1.8101 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8126 2.2912 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3389 -1.0729 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1507 3.0092 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9194 1.3342 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 11 2 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 37 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 51182166 > 1.2 > 1 51 3 48 29 95 32 31 103 87 75 42 97 99 49 98 56 14 63 16 19 70 8 94 52 61 68 41 77 84 35 73 27 93 65 13 60 72 6 90 45 53 62 30 69 82 59 20 64 24 67 5 57 11 78 22 25 83 26 71 101 92 43 34 85 79 74 9 46 55 17 18 66 104 40 15 47 44 96 4 38 37 86 2 36 58 28 91 21 88 7 33 102 12 54 89 81 76 100 39 23 50 80 10 > 38 1 -0.28 10 -0.04 11 0.57 12 0.36 13 -0.15 14 -0.15 15 -0.01 16 0.09 17 0.54 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 37 0.37 4 -0.73 40 0.15 41 0.37 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 -0.73 50 0.15 51 0.15 52 0.15 6 0.3 8 0.18 > 10 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 10 13 14 15 rings 6 16 18 20 21 22 23 rings 6 19 24 25 26 27 28 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 030CFA5600000001 > 60.1543 > 40.597 > 10319926 262 16950288442276034145 10673678 19 18131349743108184070 10763959 59 18408327679170630302 10811444 77 18409730685635158705 11456790 92 17895756184181380616 12107698 1 18340205189524084421 13617811 41 14620794907915710371 13685833 64 9151172056135293690 14117953 113 18342742906180816862 14429380 56 18338222830763474079 14556957 393 17131840828836455273 14681490 219 18342173341535440457 14725015 67 18334847287291004640 15003188 100 18412829083800992502 15183329 4 17060346249113115009 15419008 145 18190447282384928544 15439362 3 18339643473128499836 15537594 2 11458426868675749722 18335252 114 18340204098834571614 20157964 124 18342177777766476443 20554085 129 16950559965855932515 20715895 44 18412825798224565488 21033648 29 17894631504546331306 21150785 3 17632289056930571975 21298829 104 18271520996477567384 21475661 188 18261393381830471426 21641784 216 16200160872169006569 23576562 1 18267314290717010558 24893992 56 18334294266690269411 249057 3 18060701680681851654 2838139 119 18335417963790149941 3459 39 16515673425977385799 34797466 226 18202571661950559711 397830 11 18115881848737683371 474 4 18342460378547189546 54076057 255 17894925040181554476 57724786 102 18042123322848788796 58902169 19 18131344194173981855 > 548.66 20.88 3.18 1.27 23.62 2.55 -0.29 6.65 2.86 -5.13 0.55 -0.69 -0.31 0.99 > 1168.821 > 305.3 > 2 5 10 $$$$