REMARK Name = BDB027262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.474 -1.082 -0.079 0.00 0.00 +0.071 A ATOM 2 N LIG 1 -1.751 -1.861 0.759 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 -0.485 -1.474 1.051 0.00 0.00 +0.134 A ATOM 4 C LIG 1 0.146 -0.330 0.554 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.606 0.458 -0.328 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -1.929 0.077 -0.629 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.522 -2.443 -0.804 0.00 0.00 +0.155 A ATOM 8 C LIG 1 -5.849 -1.657 -1.740 0.00 0.00 +0.165 A ATOM 9 F LIG 1 -6.455 -1.311 -2.887 0.00 0.00 -0.202 F ATOM 10 C LIG 1 -4.544 -1.211 -1.524 0.00 0.00 +0.052 A ATOM 11 C LIG 1 -3.856 -1.539 -0.346 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -4.541 -2.342 0.587 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -5.854 -2.788 0.367 0.00 0.00 +0.049 A BRANCH 7 15 ATOM 14 C LIG 1 -8.514 -3.588 -0.186 0.00 0.00 +0.277 C ATOM 15 O LIG 1 -7.796 -2.812 -1.136 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 1.469 0.027 0.875 0.00 0.00 -0.326 N ATOM 17 C LIG 1 2.474 -0.679 0.032 0.00 0.00 +0.138 C ATOM 18 C LIG 1 3.530 -1.477 0.844 0.00 0.00 +0.130 C ATOM 19 C LIG 1 4.181 -0.580 1.917 0.00 0.00 +0.036 C ATOM 20 C LIG 1 3.215 0.432 2.543 0.00 0.00 +0.021 C ATOM 21 C LIG 1 1.750 0.070 2.323 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 2.895 -2.649 1.533 0.00 0.00 -0.315 NA ATOM 23 H LIG 1 2.465 -3.243 0.819 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 3.645 -3.236 1.910 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 4.606 -2.006 -0.135 0.00 0.00 +0.329 C ATOM 26 O LIG 1 4.897 -3.192 -0.249 0.00 0.00 -0.249 OA BRANCH 25 27 ATOM 27 O LIG 1 5.187 -0.994 -0.836 0.00 0.00 -0.461 OA BRANCH 27 28 ATOM 28 C LIG 1 6.225 -1.369 -1.762 0.00 0.00 +0.170 C ATOM 29 C LIG 1 7.117 -0.148 -1.953 0.00 0.00 +0.052 C ATOM 30 C LIG 1 5.599 -1.795 -3.085 0.00 0.00 +0.052 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 18 25 ENDBRANCH 4 16 BRANCH 5 31 ATOM 31 C LIG 1 -0.063 1.734 -0.921 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 N LIG 1 -0.413 2.885 -0.114 0.00 0.00 -0.310 N ATOM 33 C LIG 1 -1.511 3.684 -0.279 0.00 0.00 +0.166 A ATOM 34 C LIG 1 -1.388 4.657 0.701 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -2.410 5.619 0.764 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -3.419 5.551 -0.136 0.00 0.00 -0.219 NA ATOM 37 C LIG 1 -3.409 4.543 -1.036 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -0.227 4.481 1.430 0.00 0.00 -0.231 NA ATOM 39 N LIG 1 -2.495 3.561 -1.187 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 0.331 3.406 0.911 0.00 0.00 +0.202 A BRANCH 35 41 ATOM 41 N LIG 1 -2.425 6.653 1.691 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -2.986 7.435 1.381 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -1.513 6.849 2.089 0.00 0.00 +0.144 HD ENDBRANCH 35 41 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 10