51287151 -OEChem-04242419163D 54 55 0 0 0 0 0 0 0999 V2000 -2.1809 1.0021 1.5561 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1664 -2.4400 -0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0115 2.2740 -0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9400 -0.3264 -0.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8932 -0.4319 -0.1293 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -0.0792 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0604 -1.3129 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8284 0.5508 -1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5809 -1.2836 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9464 1.5611 -0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2348 0.0644 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2838 0.9645 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -1.3974 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9234 0.1703 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5059 -0.2221 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4773 0.6572 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 0.3995 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 1.4665 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 -0.9114 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7262 -1.1552 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 1.2230 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 -0.0880 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 -3.0195 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2140 2.8059 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 -0.4715 0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3609 0.6727 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7180 -2.2277 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8100 -1.4683 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1741 -0.2084 -1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 1.0997 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8666 -1.6346 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9879 -2.0243 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6183 2.2894 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1118 2.1340 -1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2721 -0.1254 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7530 0.5733 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9723 1.7938 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7183 0.4125 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 -1.6022 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 -2.3326 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 -1.0116 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3221 -1.2101 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 1.6506 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 2.4928 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7141 -1.7693 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -3.0582 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 -2.4524 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5541 -4.0402 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6263 2.0423 -2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 3.1925 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9291 3.6299 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7663 0.4437 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4494 -1.3220 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7964 -0.6564 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > 51287151 > 1 > 1 64 85 45 46 40 19 59 32 86 77 51 17 47 26 70 31 68 2 84 33 60 88 41 53 67 66 62 25 12 71 56 75 61 29 76 18 43 74 63 80 30 79 69 54 38 78 82 72 4 8 87 52 20 65 5 34 73 50 42 55 11 48 44 23 49 16 13 81 27 7 15 36 35 58 57 9 14 3 37 83 6 28 10 39 21 22 24 > 23 1 -0.57 13 0.3 14 0.62 15 -0.14 16 -0.18 17 0.03 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.08 23 0.28 24 0.28 25 0.28 3 -0.36 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.66 6 0.3 > 8.4 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 17 18 19 20 21 22 rings 7 6 7 8 9 10 11 12 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 030E946F00000001 > 101.2852 > 30.457 > 10066227 112 18409164416262608037 10411042 1 18122063097336198834 10673678 19 18043825388355239884 10835480 77 18409162251166788513 11135609 127 18340477984894772236 11719270 70 18342172268094088786 11796584 16 16343417401123444807 12107183 9 17553498989411904642 12236239 1 18412828023112654593 12788726 201 17275113807968584051 13533116 47 18059857246507312595 13836976 161 18341897407572352598 14251752 14 18410289207809360537 14933364 13 18260267456285856061 15119646 104 17274824606229929343 15183329 4 18342174441030691585 15475509 35 13613973137222720172 15537594 2 17703789245137512391 17844677 252 18113621175030940629 17857418 61 17703785903431143402 18222031 100 15267344041305238745 18335252 98 18336271249269566235 19427546 62 18190463942826228786 20157964 124 18410857664021469056 20645477 70 18411140221203623746 21267235 1 18272658935208986274 21315763 178 17418086624516348302 220451 1 17917712435446153983 22061861 79 18411418384823670863 22224240 67 13686290280091396278 23081809 10 17632296757669465473 23198884 109 17531245067713838129 23522609 53 17702409367025251697 23536379 177 18333448734048393201 23559900 14 17774427391048835753 239999 70 18407759223191020090 29717793 49 17917715686594063204 3004659 81 18412261714484407786 34797466 226 18187367644783072341 4073 2 17895479236290311747 4098825 35 18259702302676614809 46194498 28 18334012766291550980 504579 68 18272381875337603236 59755656 520 17313098674944663915 6025842 7 18412830200956537790 > 486.03 21.23 2.36 1.14 15.64 0.21 -0.19 -1.76 -1.61 -3.86 -1.01 0.22 -0.05 0.54 > 994.487 > 281 > 2 5 10 $$$$