REMARK Name = BDB053004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.189 3.088 1.830 0.00 0.00 +0.073 A ATOM 2 C LIG 1 0.864 2.630 1.837 0.00 0.00 +0.108 A ATOM 3 C LIG 1 -0.134 3.219 2.599 0.00 0.00 +0.180 A ATOM 4 N LIG 1 -1.333 2.587 2.427 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -1.110 1.606 1.569 0.00 0.00 +0.141 A ATOM 6 N LIG 1 0.069 4.283 3.404 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 1.342 4.735 3.406 0.00 0.00 +0.130 A ATOM 8 N LIG 1 0.214 1.610 1.192 0.00 0.00 -0.335 N ATOM 9 H LIG 1 0.642 0.970 0.542 0.00 0.00 +0.167 HD ATOM 10 C LIG 1 2.398 4.200 2.671 0.00 0.00 +0.059 A ATOM 11 BR LIG 1 4.111 5.007 2.836 0.00 0.00 -0.047 Br ENDROOT BRANCH 1 15 ATOM 12 N LIG 1 4.673 0.790 -0.769 0.00 0.00 -0.294 NA ATOM 13 C LIG 1 4.341 2.193 -1.113 0.00 0.00 +0.103 C ATOM 14 C LIG 1 3.075 2.693 -0.380 0.00 0.00 +0.120 C ATOM 15 N LIG 1 3.236 2.530 1.078 0.00 0.00 -0.325 N ATOM 16 C LIG 1 3.592 1.153 1.472 0.00 0.00 +0.120 C ATOM 17 C LIG 1 4.847 0.685 0.699 0.00 0.00 +0.103 C BRANCH 12 18 ATOM 18 C LIG 1 5.879 0.364 -1.504 0.00 0.00 +0.143 C BRANCH 18 23 ATOM 19 C LIG 1 7.394 -4.428 -0.539 0.00 0.00 +0.089 C ATOM 20 C LIG 1 6.796 -3.150 -0.962 0.00 0.00 +0.135 A ATOM 21 O LIG 1 5.777 -3.229 -1.857 0.00 0.00 -0.360 OA ATOM 22 N LIG 1 5.326 -1.956 -2.158 0.00 0.00 -0.082 NA ATOM 23 C LIG 1 6.077 -1.119 -1.426 0.00 0.00 +0.098 A ATOM 24 C LIG 1 7.031 -1.832 -0.659 0.00 0.00 +0.072 A ENDBRANCH 18 23 ENDBRANCH 12 18 ENDBRANCH 1 15 BRANCH 5 25 ATOM 25 C LIG 1 -2.112 0.652 1.079 0.00 0.00 +0.017 A ATOM 26 C LIG 1 -3.441 0.780 1.495 0.00 0.00 +0.013 A ATOM 27 C LIG 1 -4.433 -0.109 1.053 0.00 0.00 +0.024 A ATOM 28 C LIG 1 -4.145 -1.154 0.168 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -2.802 -1.283 -0.224 0.00 0.00 +0.024 A ATOM 30 C LIG 1 -1.802 -0.400 0.214 0.00 0.00 +0.013 A BRANCH 28 31 ATOM 31 N LIG 1 -5.094 -2.071 -0.287 0.00 0.00 -0.327 N ATOM 32 C LIG 1 -5.180 -2.255 -1.755 0.00 0.00 +0.120 C ATOM 33 C LIG 1 -6.252 -1.323 -2.373 0.00 0.00 +0.103 C ATOM 34 N LIG 1 -7.600 -1.409 -1.763 0.00 0.00 -0.302 NA ATOM 35 C LIG 1 -8.278 -2.651 -2.129 0.00 0.00 +0.105 C ATOM 36 C LIG 1 -7.473 -1.269 -0.294 0.00 0.00 +0.103 C ATOM 37 C LIG 1 -6.411 -2.179 0.373 0.00 0.00 +0.120 C ENDBRANCH 28 31 ENDBRANCH 5 25 TORSDOF 5