REMARK Name = BDB040340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.026 -0.992 -0.655 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.638 0.201 -0.344 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.222 1.330 -0.160 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.072 -0.111 -0.277 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.129 0.743 -0.017 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.423 0.207 -0.035 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.604 -1.175 -0.297 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.517 -2.028 -0.565 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.245 -1.462 -0.548 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.915 -2.094 -0.806 0.00 0.00 +0.150 C ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -3.326 -2.605 -1.425 0.00 0.00 +0.029 A ATOM 12 C LIG 1 -4.165 -1.486 -1.326 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -3.705 -0.206 -0.955 0.00 0.00 -0.033 A ATOM 14 C LIG 1 -2.323 -0.090 -0.702 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -1.428 -1.158 -0.853 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -1.956 -2.406 -1.223 0.00 0.00 +0.046 A BRANCH 13 17 ATOM 17 C LIG 1 -4.709 1.054 -0.829 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -5.530 1.368 -2.114 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -5.289 2.788 -1.954 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -4.135 2.479 -1.117 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -5.580 0.883 0.437 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -6.075 2.125 1.095 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -7.223 2.814 0.798 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -8.224 2.524 -0.189 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -7.248 3.887 1.640 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -6.201 3.853 2.429 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -5.465 2.746 2.089 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 13 17 BRANCH 11 28 ATOM 28 N LIG 1 -3.884 -3.813 -1.847 0.00 0.00 -0.344 N ATOM 29 H LIG 1 -4.876 -3.877 -1.634 0.00 0.00 +0.146 HD BRANCH 28 31 ATOM 30 C LIG 1 -3.182 -5.530 -0.224 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -3.197 -5.090 -1.680 0.00 0.00 +0.098 C ENDBRANCH 28 31 ENDBRANCH 11 28 ENDBRANCH 1 15 BRANCH 8 32 ATOM 32 C LIG 1 3.712 -3.489 -0.870 0.00 0.00 +0.418 C ATOM 33 F LIG 1 3.115 -4.295 0.052 0.00 0.00 -0.166 F ATOM 34 F LIG 1 5.015 -3.876 -0.924 0.00 0.00 -0.166 F ATOM 35 F LIG 1 3.166 -3.837 -2.069 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 5.625 1.090 0.225 0.00 0.00 +0.116 C BRANCH 36 37 ATOM 37 N LIG 1 6.152 0.853 1.569 0.00 0.00 -0.307 NA ATOM 38 H LIG 1 5.391 0.993 2.238 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 7.353 1.660 1.846 0.00 0.00 +0.017 C ATOM 40 C LIG 1 7.604 1.611 3.386 0.00 0.00 +0.022 C ATOM 41 C LIG 1 7.831 3.138 3.327 0.00 0.00 +0.004 C ATOM 42 C LIG 1 6.969 3.153 2.046 0.00 0.00 +0.022 C ATOM 43 C LIG 1 8.564 1.310 0.997 0.00 0.00 +0.027 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 10