55489798 -OEChem-05042404183D 52 54 0 0 0 0 0 0 0999 V2000 -4.1375 1.8673 -0.4217 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1744 0.4027 -0.4368 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 -2.0259 -0.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8460 -2.7970 1.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5861 3.0411 -0.4147 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6107 -1.7783 -0.6242 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 1.5527 0.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8061 0.7305 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7906 0.2366 -0.1834 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2978 -0.3902 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9022 -0.6302 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3428 -1.4343 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5653 0.9267 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1562 0.5124 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.3520 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8725 1.5785 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3028 -1.9023 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 1.8652 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0936 1.9437 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 2.8269 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 2.3572 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7053 1.0540 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8809 4.1941 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3418 -3.2494 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1540 0.5038 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 -3.1095 1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1089 -0.6079 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4719 -0.6941 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8345 -2.0013 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6671 -2.6208 -0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1711 -2.0331 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3271 -0.9749 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2475 -0.0932 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4930 -2.8918 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2252 -3.0910 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6552 -1.7791 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4574 1.6081 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7737 2.6070 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4471 1.0237 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 2.9554 0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5418 4.7826 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 4.1612 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7243 4.7249 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 -0.6905 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 -4.1051 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6658 -3.4129 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 -2.2523 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -2.9353 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0456 -4.0113 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1269 0.0847 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8228 -2.4375 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4319 -3.6056 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 17 2 0 0 0 0 5 19 2 0 0 0 0 6 27 1 0 0 0 0 6 30 1 0 0 0 0 7 25 2 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 33 1 0 0 0 0 9 22 1 0 0 0 0 9 25 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 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 2 0 0 0 0 28 29 1 0 0 0 0 28 50 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 M END > 55489798 > 1 > 1 18 50 34 33 57 41 55 35 4 37 46 42 38 20 48 32 36 45 39 44 59 47 29 2 60 5 30 14 31 49 24 21 40 28 19 52 13 54 8 51 23 56 10 43 25 53 15 58 16 26 27 6 22 12 9 17 11 3 7 > 34 1 -0.08 10 -0.18 11 -0.09 12 0.18 13 -0.14 14 0.1 16 0.18 17 0.81 18 -0.05 19 0.71 2 -0.08 20 -0.18 21 -0.15 22 0.1 23 0.18 24 0.28 25 0.71 27 0.05 28 -0.15 29 -0.15 3 -0.43 30 -0.01 33 0.37 4 -0.57 40 0.15 44 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.28 7 -0.57 8 -0.49 9 -0.49 > 10 > 10 1 15 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 10 11 13 14 rings 5 2 18 20 21 22 rings 5 6 27 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 40 > 034EB50600000001 > 53.6805 > 50.747 > 10 15 10663809785339004900 10369192 42 10665232548778994153 10391435 84 18409442601499903656 10622 236 17270299226929338527 10693767 8 17552903437153907215 11297010 23 18268413678360590237 11456790 92 18201172018108009465 11524674 6 17703787011511763479 11828532 37 18117287054088394859 11991303 11 13551483574515642192 12202916 173 18272649008991381527 12643181 29 18334573529900857250 12645989 146 18342457101271034143 12760667 363 18342738490126696404 13402501 40 18412265025761872142 13811026 1 18412258458883210738 14117953 113 18187079512781627357 14394314 77 18337958865910044993 14420673 8 18408608067404654987 14866123 147 18269564857775250921 14931854 50 18114170943814275887 15001296 14 18113893888606560346 15183329 4 18333168358451967930 15230672 131 18115298969450121555 15351339 4 18115017507664814170 15352257 5 18411702071893122726 15781502 589 18196932167917718222 15927050 60 17907296555495824949 17492 89 18049443944154130603 17627616 140 17969498204300784978 20721686 56 18409731798042342010 21130935 74 18201437016698972553 21267235 1 18335143115831938969 21279426 13 18408602556761173662 23522609 53 18124067647934566536 23559900 14 18340199799614999809 23569917 315 18336833113129790843 3004659 81 18186801370831107416 3103668 31 18116709621447522077 32027 91 18341327885385623136 335352 9 18410011026972423829 3383291 50 18335699481205597747 4073 2 18189617314414753224 437815 12 18413107260126768692 5265222 85 18040724692164903820 559249 180 18410854365602604429 5718773 13 18341609365010514711 59755656 215 18336828581152615094 6138700 20 18409448081545974087 636775 8 18199759060062714462 6371380 46 18410004421518755841 6437827 68 18409169913488210150 999808 66 18041011656441881609 > 585.78 20.45 4.5 0.88 20.72 0.45 0.09 -12.33 -4.36 -0.39 0.88 -0.26 -0.34 1.65 > 1225.168 > 334.5 > 2 5 10 $$$$