REMARK Name = BDB040696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.353 -1.643 4.847 0.00 0.00 +0.111 C ATOM 2 C LIG 1 -0.520 -0.381 3.987 0.00 0.00 +0.129 C ATOM 3 N LIG 1 -1.832 -0.868 3.648 0.00 0.00 -0.326 N ATOM 4 C LIG 1 -1.522 -2.220 4.033 0.00 0.00 +0.129 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.632 -0.453 2.565 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -2.476 0.817 2.000 0.00 0.00 +0.062 A ATOM 7 C LIG 1 -3.281 1.226 0.936 0.00 0.00 +0.132 A ATOM 8 F LIG 1 -3.087 2.448 0.421 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -4.270 0.399 0.404 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -4.423 -0.862 0.978 0.00 0.00 +0.132 A ATOM 11 F LIG 1 -5.354 -1.702 0.505 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -3.626 -1.286 2.042 0.00 0.00 +0.062 A BRANCH 9 13 ATOM 13 C LIG 1 -5.159 0.845 -0.736 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -5.939 2.113 -0.400 0.00 0.00 +0.227 C ATOM 15 O LIG 1 -6.333 2.388 0.732 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 -6.264 2.928 -1.460 0.00 0.00 -0.256 N ATOM 17 H LIG 1 -6.804 3.752 -1.232 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 -6.046 2.708 -2.796 0.00 0.00 +0.219 C ATOM 19 O LIG 1 -6.506 3.465 -3.646 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -5.289 1.453 -3.155 0.00 0.00 +0.097 C ATOM 21 C LIG 1 -4.358 1.030 -2.030 0.00 0.00 +0.027 C ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 23 ATOM 22 C LIG 1 1.671 -2.750 3.718 0.00 0.00 +0.401 C ATOM 23 N LIG 1 0.952 -2.338 4.804 0.00 0.00 -0.275 N ATOM 24 H LIG 1 1.447 -2.519 5.670 0.00 0.00 +0.152 HD ATOM 25 O LIG 1 2.775 -3.265 3.837 0.00 0.00 -0.226 OA BRANCH 22 26 ATOM 26 O LIG 1 1.048 -2.529 2.537 0.00 0.00 -0.444 OA BRANCH 26 31 ATOM 27 N LIG 1 4.138 -0.864 -1.505 0.00 0.00 -0.258 N ATOM 28 C LIG 1 2.788 -1.222 -1.366 0.00 0.00 +0.309 C ATOM 29 N LIG 1 2.534 -2.194 -0.407 0.00 0.00 -0.278 N ATOM 30 C LIG 1 1.175 -2.539 0.024 0.00 0.00 +0.155 C ATOM 31 C LIG 1 1.783 -2.957 1.371 0.00 0.00 +0.213 C ATOM 32 C LIG 1 3.021 -2.132 0.978 0.00 0.00 +0.155 C ATOM 33 O LIG 1 1.859 -0.743 -2.015 0.00 0.00 -0.252 OA ATOM 34 C LIG 1 5.166 -1.891 -1.338 0.00 0.00 +0.140 C BRANCH 27 38 ATOM 35 C LIG 1 3.023 3.880 -2.653 0.00 0.00 +0.044 C ATOM 36 C LIG 1 4.036 2.780 -2.544 0.00 0.00 -0.049 A ATOM 37 C LIG 1 3.639 1.503 -2.102 0.00 0.00 +0.027 A ATOM 38 C LIG 1 4.548 0.439 -1.977 0.00 0.00 +0.038 A ATOM 39 C LIG 1 5.894 0.718 -2.274 0.00 0.00 +0.023 A ATOM 40 C LIG 1 6.304 1.986 -2.700 0.00 0.00 +0.002 A ATOM 41 C LIG 1 5.380 3.016 -2.833 0.00 0.00 +0.003 A ENDBRANCH 27 38 ENDBRANCH 26 31 ENDBRANCH 22 26 ENDBRANCH 1 23 TORSDOF 6