REMARK Name = BDB038393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.535 -0.512 0.061 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.622 -1.063 0.607 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.838 -2.122 1.166 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.693 -0.080 0.388 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.028 -0.166 0.741 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.860 0.917 0.430 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.318 2.045 -0.236 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.958 2.115 -0.595 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.156 1.027 -0.262 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.304 0.807 -0.497 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.179 -2.803 0.930 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -1.957 -2.267 0.786 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -1.815 -1.106 0.119 0.00 0.00 +0.131 A ATOM 14 C LIG 1 -2.905 -0.492 -0.489 0.00 0.00 +0.054 A ATOM 15 C LIG 1 -4.175 -1.056 -0.362 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -4.310 -2.228 0.378 0.00 0.00 +0.053 A BRANCH 15 17 ATOM 17 C LIG 1 -5.338 -0.429 -0.993 0.00 0.00 +0.079 A ATOM 18 N LIG 1 -6.151 -1.070 -1.907 0.00 0.00 -0.266 N ATOM 19 C LIG 1 -5.988 -2.397 -2.460 0.00 0.00 +0.173 C ATOM 20 N LIG 1 -7.190 -0.322 -2.329 0.00 0.00 -0.179 NA ATOM 21 C LIG 1 -7.013 0.842 -1.706 0.00 0.00 +0.146 A ATOM 22 C LIG 1 -5.877 0.848 -0.878 0.00 0.00 +0.064 A BRANCH 22 23 ATOM 23 C LIG 1 -5.318 2.014 0.002 0.00 0.00 +0.167 A ATOM 24 N LIG 1 -5.822 3.279 0.166 0.00 0.00 -0.316 N ATOM 25 C LIG 1 -7.011 3.853 -0.399 0.00 0.00 +0.152 C ATOM 26 C LIG 1 -4.962 3.930 0.999 0.00 0.00 +0.225 A ATOM 27 N LIG 1 -3.985 3.126 1.338 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -4.216 1.922 0.722 0.00 0.00 -0.129 NA ENDBRANCH 22 23 ENDBRANCH 15 17 BRANCH 11 29 ATOM 29 N LIG 1 -3.226 -3.999 1.650 0.00 0.00 -0.329 N ATOM 30 H LIG 1 -2.236 -4.151 1.870 0.00 0.00 +0.147 HD BRANCH 29 32 ATOM 31 C LIG 1 -5.211 -4.851 2.782 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -4.009 -3.926 2.882 0.00 0.00 +0.099 C ENDBRANCH 29 32 ENDBRANCH 11 29 ENDBRANCH 1 13 BRANCH 8 33 ATOM 33 C LIG 1 1.389 3.320 -1.293 0.00 0.00 +0.418 C ATOM 34 F LIG 1 0.556 4.036 -0.491 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.330 4.197 -1.736 0.00 0.00 -0.166 F ATOM 36 F LIG 1 0.649 2.983 -2.387 0.00 0.00 -0.166 F ENDBRANCH 8 33 BRANCH 6 37 ATOM 37 C LIG 1 5.329 0.883 0.784 0.00 0.00 +0.116 C BRANCH 37 38 ATOM 38 N LIG 1 6.143 0.788 -0.429 0.00 0.00 -0.307 NA ATOM 39 H LIG 1 5.910 -0.106 -0.872 0.00 0.00 +0.123 HD BRANCH 38 40 ATOM 40 C LIG 1 7.573 0.766 -0.115 0.00 0.00 +0.082 C ATOM 41 C LIG 1 8.100 -0.570 0.446 0.00 0.00 +0.131 C ATOM 42 C LIG 1 9.604 -0.517 0.181 0.00 0.00 +0.033 C ATOM 43 C LIG 1 9.794 0.447 -0.996 0.00 0.00 +0.004 C ATOM 44 C LIG 1 8.401 0.929 -1.391 0.00 0.00 +0.021 C BRANCH 41 45 ATOM 45 O LIG 1 7.516 -1.682 -0.238 0.00 0.00 -0.390 OA ATOM 46 H LIG 1 7.838 -1.682 -1.156 0.00 0.00 +0.210 HD ENDBRANCH 41 45 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 10