55448155 -OEChem-05062412363D 52 55 0 0 0 0 0 0 0999 V2000 8.0086 -0.1951 0.1748 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2972 1.6507 0.5745 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1619 0.3853 1.0547 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6486 3.3229 -0.2617 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3543 -2.1461 -1.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5319 -2.0180 1.4028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2317 1.8109 -0.1586 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7767 -1.4954 0.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2675 -0.5059 -0.3363 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 3.0861 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 3.0104 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 1.8859 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4775 1.1766 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8009 1.4661 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 0.0249 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1147 0.3098 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9844 1.3839 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 -0.4054 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 2.2559 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4732 -0.1532 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5510 0.7044 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6126 1.5040 1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5020 2.2870 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0836 -1.6354 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2330 0.4555 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7848 -2.9320 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9927 -1.6814 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9499 -2.5573 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 -3.7676 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4626 -4.1230 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4505 -3.1045 -1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 4.0089 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 3.0213 -2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 3.8957 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 2.9283 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 2.0379 -1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 -0.5514 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 -1.3061 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2758 2.2966 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0190 3.2565 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5799 1.7821 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2169 1.0440 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3756 2.2207 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0431 -0.0632 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6540 0.9332 -0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7606 -0.3039 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0641 -3.7534 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4096 -2.9607 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4181 -3.1177 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7242 -4.3274 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8464 -5.0102 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8873 -2.9214 -2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 24 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 17 2 0 0 0 0 4 23 2 0 0 0 0 5 28 1 0 0 0 0 5 31 1 0 0 0 0 6 27 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 20 1 0 0 0 0 8 24 2 0 0 0 0 9 25 1 0 0 0 0 9 27 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 24 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 55448155 > 1.2 > 1 110 111 8 81 77 122 58 78 98 139 44 20 31 113 137 69 29 117 73 53 143 83 138 41 17 85 36 72 34 94 126 74 142 79 55 136 15 50 121 45 68 49 37 42 2 120 27 97 64 89 16 133 60 86 105 127 21 54 33 59 7 107 118 100 140 95 124 108 75 26 40 5 63 135 61 56 104 57 10 3 43 12 11 134 112 99 22 109 70 87 130 88 35 71 62 9 96 18 90 24 30 48 38 52 80 116 19 114 28 103 65 91 67 14 13 84 128 131 25 51 46 4 93 23 39 119 82 47 141 123 125 102 132 129 32 106 76 115 6 66 92 101 > 39 1 -0.08 10 0.14 11 0.3 12 -0.14 13 0.12 14 -0.15 15 -0.15 16 0.05 17 0.57 18 -0.15 19 0.34 2 -0.43 20 0.17 21 -0.11 22 0.06 23 0.66 24 0.2 25 0.3 26 0.18 27 0.71 28 0.05 29 -0.15 3 -0.57 30 -0.15 31 -0.01 36 0.15 37 0.15 38 0.15 4 -0.57 41 0.15 46 0.37 5 -0.28 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.48 8 -0.57 9 -0.73 > 10.6 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 donor 5 1 8 20 21 24 rings 5 5 28 29 30 31 rings 5 7 10 11 12 13 rings 6 12 13 14 15 16 18 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 034E125B00000001 > 57.6253 > 50.835 > 10622 236 17982442995370976775 11135609 99 18412545418960660236 11524674 6 17346594158249104671 117089 54 17972606764591966731 11963148 33 18115865205745231698 12107183 9 18411140255484110855 12174731 88 18410291432370480127 12422481 6 17775004613680079518 12498461 61 18263353704660052146 12522641 33 18120926219646045973 12838863 1 18201710813303202903 13974486 27 17191231825390029518 14117953 113 18410291372821063837 14178184 131 18343016696812870502 14279260 333 18113334211075892762 14289585 56 17240752982794659613 14866123 147 18412824698877013479 15021287 119 17894917342788185509 15274700 242 17968924298133659602 15297060 5 18059576828846580721 15320294 125 18408605868539921671 15347590 135 11959434743963069493 15419009 47 18413385436542599314 15439362 3 17691406309632782093 15728490 51 18411135862428925172 19311894 1 18122057865032460363 208703 8 18261110841670573987 21795232 338 17988353876035340406 229767 44 18342460356871984127 24771293 8 18261387915113427372 249057 3 18407758132285222517 3146121 3 18194678392777318008 338550 245 18409736183150755631 397830 11 17845923148173677704 4017518 198 18129095632823978279 4573279 73 18189903204723683804 5085150 59 18131349691769264335 559249 180 18410293592960283801 68570916 9 18409730703595918540 999808 66 18041288742052030795 > 597.53 20.43 4.84 1.09 24.08 2.83 0.21 10.02 -4.04 -5.39 1.5 -0.72 0.21 -2.06 > 1280.882 > 333.3 > 2 5 10 $$$$