REMARK Name = BDB047193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.580 -0.146 -0.088 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -1.060 0.352 -0.131 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -0.620 0.919 1.241 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -0.912 -0.053 2.372 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -2.398 -0.345 2.425 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.974 -0.863 1.176 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -4.344 -1.155 1.333 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -5.239 -0.539 0.764 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.082 -0.873 -0.396 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.248 -0.655 -0.772 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.194 -1.756 -0.579 0.00 0.00 +0.111 C ATOM 12 C LIG 1 3.603 -1.226 -0.352 0.00 0.00 +0.063 C ATOM 13 C LIG 1 4.105 -0.401 -1.543 0.00 0.00 +0.178 C ATOM 14 C LIG 1 2.954 0.124 -2.409 0.00 0.00 +0.063 C ATOM 15 C LIG 1 1.719 0.470 -1.581 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -0.430 -2.028 -0.116 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 4.829 0.747 -1.069 0.00 0.00 -0.473 OA BRANCH 17 18 ATOM 18 C LIG 1 6.172 0.534 -0.822 0.00 0.00 +0.216 A ATOM 19 N LIG 1 6.667 -0.720 -0.799 0.00 0.00 -0.208 NA ATOM 20 C LIG 1 7.997 -0.832 -0.525 0.00 0.00 +0.129 A ATOM 21 C LIG 1 8.837 0.252 -0.274 0.00 0.00 +0.033 A ATOM 22 C LIG 1 8.283 1.530 -0.286 0.00 0.00 +0.007 A ATOM 23 C LIG 1 6.926 1.673 -0.561 0.00 0.00 +0.067 A BRANCH 20 24 ATOM 24 C LIG 1 8.559 -2.222 -0.503 0.00 0.00 +0.260 C ATOM 25 O LIG 1 9.739 -2.456 -0.268 0.00 0.00 -0.269 OA ATOM 26 N LIG 1 7.662 -3.224 -0.766 0.00 0.00 -0.324 N ATOM 27 H LIG 1 7.967 -4.184 -0.732 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 6.690 -2.996 -0.938 0.00 0.00 +0.145 HD ENDBRANCH 20 24 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 29 ATOM 29 C LIG 1 -4.735 -2.194 2.320 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -4.088 -3.422 2.508 0.00 0.00 +0.070 A ATOM 31 C LIG 1 -4.573 -4.277 3.516 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -5.678 -3.895 4.259 0.00 0.00 +0.111 A ATOM 33 N LIG 1 -6.330 -2.733 4.072 0.00 0.00 -0.262 NA ATOM 34 C LIG 1 -5.854 -1.914 3.102 0.00 0.00 +0.124 A BRANCH 30 35 ATOM 35 C LIG 1 -2.914 -3.860 1.676 0.00 0.00 +0.418 C ATOM 36 F LIG 1 -2.701 -5.208 1.760 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -3.065 -3.610 0.352 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -1.750 -3.293 2.088 0.00 0.00 -0.166 F ENDBRANCH 30 35 ENDBRANCH 7 29 BRANCH 1 39 ATOM 39 C LIG 1 -2.865 -0.961 -1.404 0.00 0.00 +0.027 C BRANCH 39 41 ATOM 40 C LIG 1 -4.983 0.188 -2.293 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -4.294 -1.118 -1.937 0.00 0.00 -0.001 C ENDBRANCH 39 41 ENDBRANCH 1 39 BRANCH 2 42 ATOM 42 O LIG 1 -0.915 1.307 -1.215 0.00 0.00 -0.475 OA BRANCH 42 43 ATOM 43 C LIG 1 -1.257 2.610 -0.995 0.00 0.00 +0.122 A ATOM 44 C LIG 1 -2.510 3.071 -1.384 0.00 0.00 +0.046 A ATOM 45 C LIG 1 -2.847 4.417 -1.219 0.00 0.00 +0.016 A ATOM 46 C LIG 1 -1.919 5.324 -0.686 0.00 0.00 +0.055 A ATOM 47 C LIG 1 -0.638 4.860 -0.351 0.00 0.00 +0.016 A ATOM 48 C LIG 1 -0.306 3.514 -0.520 0.00 0.00 +0.046 A BRANCH 46 49 ATOM 49 C LIG 1 -2.265 6.785 -0.515 0.00 0.00 +0.417 C ATOM 50 F LIG 1 -1.728 7.561 -1.495 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -1.806 7.299 0.661 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -3.603 7.031 -0.529 0.00 0.00 -0.166 F ENDBRANCH 46 49 ENDBRANCH 42 43 ENDBRANCH 2 42 TORSDOF 11