REMARK Name = BDB037903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.825 -1.232 0.572 0.00 0.00 +0.074 A ATOM 2 N LIG 1 1.240 -2.267 -0.069 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 -0.096 -2.184 -0.278 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.931 -1.117 0.087 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.306 -0.035 0.729 0.00 0.00 -0.004 A ATOM 6 C LIG 1 1.084 -0.123 0.976 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.098 -1.547 1.125 0.00 0.00 +0.158 A ATOM 8 C LIG 1 5.471 -2.056 -0.017 0.00 0.00 +0.166 A ATOM 9 F LIG 1 6.199 -2.651 -0.976 0.00 0.00 -0.202 F ATOM 10 C LIG 1 4.091 -1.960 -0.194 0.00 0.00 +0.055 A ATOM 11 C LIG 1 3.279 -1.348 0.776 0.00 0.00 +0.038 A ATOM 12 C LIG 1 3.922 -0.871 1.929 0.00 0.00 +0.136 A ATOM 13 F LIG 1 3.208 -0.328 2.928 0.00 0.00 -0.205 F ATOM 14 C LIG 1 5.308 -0.961 2.108 0.00 0.00 +0.087 A BRANCH 7 16 ATOM 15 C LIG 1 8.144 -1.014 2.223 0.00 0.00 +0.277 C ATOM 16 O LIG 1 7.456 -1.700 1.181 0.00 0.00 -0.492 OA ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 17 ATOM 17 N LIG 1 -2.293 -1.250 -0.215 0.00 0.00 -0.327 N ATOM 18 C LIG 1 -2.820 -0.292 -1.198 0.00 0.00 +0.129 C ATOM 19 C LIG 1 -4.151 -0.842 -1.816 0.00 0.00 +0.064 C ATOM 20 C LIG 1 -5.117 -1.104 -0.625 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -4.510 -2.040 0.430 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -3.164 -1.517 0.935 0.00 0.00 +0.105 C BRANCH 19 23 ATOM 23 N LIG 1 -4.719 0.228 -2.679 0.00 0.00 -0.321 NA ATOM 24 H LIG 1 -5.167 0.946 -2.108 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 -5.471 -0.172 -3.249 0.00 0.00 +0.119 HD ENDBRANCH 19 23 BRANCH 19 26 ATOM 26 C LIG 1 -3.859 -2.119 -2.693 0.00 0.00 +0.202 C BRANCH 26 27 ATOM 27 C LIG 1 -5.099 -2.946 -3.061 0.00 0.00 +0.371 C ATOM 28 F LIG 1 -5.584 -3.601 -1.973 0.00 0.00 -0.206 F ATOM 29 F LIG 1 -6.100 -2.139 -3.505 0.00 0.00 -0.206 F ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 O LIG 1 -3.183 -1.770 -3.926 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 -2.709 -0.922 -3.778 0.00 0.00 +0.210 HD ENDBRANCH 26 30 ENDBRANCH 19 26 ENDBRANCH 4 17 BRANCH 5 32 ATOM 32 C LIG 1 -1.012 1.219 1.209 0.00 0.00 +0.162 C BRANCH 32 33 ATOM 33 N LIG 1 -0.690 2.419 0.427 0.00 0.00 -0.246 N ATOM 34 C LIG 1 0.449 3.167 0.803 0.00 0.00 +0.145 A ATOM 35 C LIG 1 0.927 3.839 -0.295 0.00 0.00 +0.027 A ATOM 36 C LIG 1 2.026 4.619 -0.123 0.00 0.00 +0.122 A ATOM 37 N LIG 1 2.615 4.734 1.083 0.00 0.00 -0.223 NA ATOM 38 C LIG 1 2.088 4.023 2.096 0.00 0.00 +0.214 A ATOM 39 C LIG 1 0.110 3.503 -1.482 0.00 0.00 +0.142 C ATOM 40 N LIG 1 1.008 3.238 2.013 0.00 0.00 -0.198 NA ATOM 41 N LIG 1 -0.903 2.515 -1.003 0.00 0.00 -0.234 NA ATOM 42 H LIG 1 -1.831 2.912 -1.159 0.00 0.00 +0.145 HD BRANCH 38 43 ATOM 43 N LIG 1 2.708 4.139 3.323 0.00 0.00 -0.327 N ATOM 44 H LIG 1 3.218 5.010 3.358 0.00 0.00 +0.145 HD ATOM 45 H LIG 1 2.041 3.956 4.059 0.00 0.00 +0.145 HD ENDBRANCH 38 43 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10