REMARK Name = BDB035376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.052 2.696 -0.120 0.00 0.00 +0.029 A ATOM 2 C LIG 1 -4.137 1.813 -0.159 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -4.011 0.433 0.093 0.00 0.00 -0.030 A ATOM 4 C LIG 1 -2.707 -0.029 0.389 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -1.579 0.804 0.403 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -1.779 2.160 0.125 0.00 0.00 +0.046 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.288 0.273 0.681 0.00 0.00 -0.263 N ATOM 8 C LIG 1 0.911 0.989 0.754 0.00 0.00 +0.251 C ATOM 9 O LIG 1 1.152 2.172 0.602 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.970 0.022 1.070 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.323 0.251 1.240 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.142 -0.847 1.533 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.570 -2.139 1.626 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.188 -2.354 1.458 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.401 -1.241 1.176 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -0.072 -1.147 0.941 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 1.589 -3.731 1.554 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.442 -4.668 2.047 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.171 -4.194 0.345 0.00 0.00 -0.166 F ATOM 20 F LIG 1 0.493 -3.761 2.363 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.635 -0.664 1.704 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.331 -1.034 0.472 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.865 -0.576 -0.312 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.785 -0.779 0.542 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.084 0.724 0.287 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.166 0.427 -1.223 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.364 -1.062 -0.875 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.508 -1.488 1.670 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 5 7 BRANCH 3 29 ATOM 29 C LIG 1 -5.247 -0.600 0.030 0.00 0.00 +0.066 C ATOM 30 C LIG 1 -5.668 -1.225 1.407 0.00 0.00 +0.095 C ATOM 31 C LIG 1 -6.779 -0.161 1.483 0.00 0.00 +0.251 C ATOM 32 F LIG 1 -6.451 0.981 2.129 0.00 0.00 -0.206 F ATOM 33 F LIG 1 -7.957 -0.573 1.998 0.00 0.00 -0.206 F ATOM 34 C LIG 1 -6.718 -0.082 -0.055 0.00 0.00 +0.095 C BRANCH 29 35 ATOM 35 C LIG 1 -4.957 -1.690 -1.079 0.00 0.00 +0.144 A ATOM 36 N LIG 1 -4.773 -1.486 -2.420 0.00 0.00 -0.320 N ATOM 37 C LIG 1 -4.801 -0.242 -3.139 0.00 0.00 +0.151 C ATOM 38 C LIG 1 -4.521 -2.712 -2.953 0.00 0.00 +0.224 A ATOM 39 N LIG 1 -4.547 -3.617 -2.002 0.00 0.00 -0.138 NA ATOM 40 N LIG 1 -4.815 -2.972 -0.819 0.00 0.00 -0.134 NA ENDBRANCH 29 35 ENDBRANCH 3 29 BRANCH 1 41 ATOM 41 N LIG 1 -3.153 4.053 -0.448 0.00 0.00 -0.344 N ATOM 42 H LIG 1 -2.349 4.578 -0.105 0.00 0.00 +0.146 HD BRANCH 41 44 ATOM 43 C LIG 1 -5.142 4.907 -1.585 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -4.404 4.780 -0.262 0.00 0.00 +0.098 C ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 9