REMARK Name = BDB020699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.861 1.540 -0.223 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -2.516 0.207 -0.335 0.00 0.00 +0.100 A ATOM 3 N LIG 1 -1.287 -0.033 0.253 0.00 0.00 -0.318 N ATOM 4 C LIG 1 -0.882 1.190 0.795 0.00 0.00 +0.048 A ATOM 5 C LIG 1 0.347 1.247 1.496 0.00 0.00 +0.039 A ATOM 6 C LIG 1 1.089 0.133 1.613 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.658 -1.161 1.064 0.00 0.00 -0.017 A ATOM 8 C LIG 1 1.571 -2.321 1.381 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -0.516 -1.230 0.364 0.00 0.00 +0.044 A ATOM 10 C LIG 1 -1.820 2.157 0.507 0.00 0.00 +0.036 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -5.937 3.695 -0.479 0.00 0.00 +0.121 A ATOM 12 C LIG 1 -4.747 3.127 -0.010 0.00 0.00 +0.057 A ATOM 13 C LIG 1 -4.101 2.110 -0.735 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -4.674 1.679 -1.939 0.00 0.00 +0.131 A ATOM 15 F LIG 1 -4.093 0.723 -2.681 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -5.857 2.239 -2.414 0.00 0.00 +0.042 A ATOM 17 C LIG 1 -6.486 3.245 -1.683 0.00 0.00 +0.048 A BRANCH 11 19 ATOM 18 C LIG 1 -6.148 5.175 1.372 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -6.654 4.682 0.138 0.00 0.00 -0.495 OA ENDBRANCH 11 19 ENDBRANCH 1 13 BRANCH 6 20 ATOM 20 C LIG 1 2.388 0.312 2.320 0.00 0.00 +0.245 C ATOM 21 N LIG 1 3.468 0.693 1.574 0.00 0.00 -0.307 N ATOM 22 H LIG 1 4.277 0.913 2.142 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 2.493 0.117 3.526 0.00 0.00 -0.270 OA BRANCH 21 24 ATOM 24 C LIG 1 3.453 1.139 0.193 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 C LIG 1 4.860 1.344 -0.282 0.00 0.00 +0.037 A ATOM 26 C LIG 1 5.332 2.768 -0.297 0.00 0.00 +0.254 A ATOM 27 O LIG 1 4.625 3.697 0.080 0.00 0.00 -0.268 OA ATOM 28 N LIG 1 6.607 2.986 -0.754 0.00 0.00 -0.326 N ATOM 29 H LIG 1 6.906 3.954 -0.753 0.00 0.00 +0.169 HD ATOM 30 C LIG 1 7.458 2.002 -1.190 0.00 0.00 +0.016 A ATOM 31 C LIG 1 8.818 2.429 -1.649 0.00 0.00 +0.063 C ATOM 32 C LIG 1 7.038 0.729 -1.183 0.00 0.00 +0.024 A ATOM 33 C LIG 1 5.701 0.381 -0.723 0.00 0.00 -0.039 A ATOM 34 C LIG 1 5.380 -1.086 -0.777 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 6 20 BRANCH 9 35 ATOM 35 C LIG 1 -0.957 -2.549 -0.302 0.00 0.00 +0.101 C ATOM 36 C LIG 1 -1.638 -2.476 -1.681 0.00 0.00 +0.031 C BRANCH 35 37 ATOM 37 N LIG 1 -1.587 -3.475 0.656 0.00 0.00 -0.290 NA ATOM 38 C LIG 1 -1.496 -4.894 0.269 0.00 0.00 +0.113 C ATOM 39 C LIG 1 -2.357 -5.771 1.190 0.00 0.00 +0.175 C ATOM 40 O LIG 1 -3.756 -5.476 1.092 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 -4.021 -4.122 0.704 0.00 0.00 +0.175 C ATOM 42 C LIG 1 -2.930 -3.130 1.145 0.00 0.00 +0.113 C ENDBRANCH 35 37 ENDBRANCH 9 35 TORSDOF 7