REMARK Name = BDB038805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.430 0.775 0.064 0.00 0.00 +0.129 A ATOM 2 C LIG 1 -3.162 0.077 1.045 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -3.909 0.806 1.991 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -3.954 2.205 1.959 0.00 0.00 -0.036 A ATOM 5 C LIG 1 -3.231 2.879 0.974 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -2.470 2.172 0.040 0.00 0.00 +0.046 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -3.148 -1.396 1.122 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -3.923 -2.198 0.236 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -3.778 -3.593 0.384 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -4.433 -4.416 -0.448 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -2.964 -4.181 1.350 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -2.232 -3.381 2.213 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -2.321 -1.998 2.095 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -4.871 -1.579 -0.894 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -5.940 -0.517 -0.489 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -6.829 -1.080 -1.611 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -6.078 -2.409 -1.430 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 2 7 BRANCH 1 18 ATOM 18 O LIG 1 -1.726 -0.002 -0.819 0.00 0.00 -0.488 OA BRANCH 18 21 ATOM 19 C LIG 1 1.218 -0.453 -0.940 0.00 0.00 +0.077 C ATOM 20 C LIG 1 0.519 0.911 -1.048 0.00 0.00 +0.066 C ATOM 21 C LIG 1 -0.813 0.611 -1.726 0.00 0.00 +0.175 C ATOM 22 C LIG 1 -0.410 -0.440 -2.757 0.00 0.00 +0.046 C ATOM 23 C LIG 1 0.565 -1.342 -2.008 0.00 0.00 +0.026 C BRANCH 19 25 ATOM 24 C LIG 1 3.466 0.219 -0.143 0.00 0.00 +0.252 C ATOM 25 N LIG 1 2.655 -0.338 -1.119 0.00 0.00 -0.310 N ATOM 26 H LIG 1 3.119 -0.928 -1.806 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 3.024 0.750 0.871 0.00 0.00 -0.272 OA BRANCH 24 31 ATOM 28 C LIG 1 7.950 -1.270 0.373 0.00 0.00 +0.012 C ATOM 29 C LIG 1 7.357 0.150 0.362 0.00 0.00 -0.019 C ATOM 30 C LIG 1 5.847 0.098 0.725 0.00 0.00 +0.059 C ATOM 31 C LIG 1 4.954 0.190 -0.511 0.00 0.00 +0.199 C ATOM 32 F LIG 1 5.217 -0.901 -1.309 0.00 0.00 -0.231 F ATOM 33 C LIG 1 5.282 1.461 -1.326 0.00 0.00 +0.131 C ATOM 34 N LIG 1 6.694 1.896 -1.288 0.00 0.00 -0.312 NA ATOM 35 H LIG 1 6.932 2.343 -2.174 0.00 0.00 +0.122 HD ATOM 36 C LIG 1 7.587 0.764 -1.044 0.00 0.00 +0.087 C ATOM 37 C LIG 1 8.089 0.987 1.429 0.00 0.00 +0.012 C ENDBRANCH 24 31 ENDBRANCH 19 25 ENDBRANCH 18 21 ENDBRANCH 1 18 BRANCH 4 38 ATOM 38 C LIG 1 -4.799 2.969 2.944 0.00 0.00 +0.155 C BRANCH 38 39 ATOM 39 C LIG 1 -6.206 3.255 2.461 0.00 0.00 +0.309 C ATOM 40 O LIG 1 -6.676 2.957 1.376 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -6.936 3.931 3.383 0.00 0.00 -0.480 OA ATOM 42 H LIG 1 -6.455 4.139 4.206 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 9