REMARK Name = BDB002028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.394 0.272 -0.283 0.00 0.00 +0.194 A ATOM 2 C LIG 1 -1.347 0.939 0.338 0.00 0.00 +0.098 A ATOM 3 N LIG 1 -1.739 2.272 0.360 0.00 0.00 -0.190 N ATOM 4 N LIG 1 -2.994 2.367 -0.163 0.00 0.00 -0.058 NA ATOM 5 N LIG 1 -3.384 1.173 -0.571 0.00 0.00 -0.122 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.038 3.423 0.805 0.00 0.00 +0.240 A ATOM 7 C LIG 1 -1.488 4.756 0.838 0.00 0.00 +0.206 A ATOM 8 N LIG 1 -0.502 5.523 1.300 0.00 0.00 -0.032 NA ATOM 9 O LIG 1 0.554 4.658 1.562 0.00 0.00 -0.239 OA ATOM 10 N LIG 1 0.219 3.341 1.246 0.00 0.00 -0.027 NA BRANCH 7 11 ATOM 11 N LIG 1 -2.701 5.215 0.476 0.00 0.00 -0.337 N ATOM 12 H LIG 1 -3.345 4.633 -0.060 0.00 0.00 +0.144 HD ATOM 13 H LIG 1 -2.830 6.212 0.342 0.00 0.00 +0.144 HD ENDBRANCH 7 11 ENDBRANCH 3 6 BRANCH 1 14 ATOM 14 C LIG 1 -2.502 -1.147 -0.601 0.00 0.00 +0.361 C ATOM 15 O LIG 1 -1.673 -1.984 -0.263 0.00 0.00 -0.243 OA BRANCH 14 16 ATOM 16 O LIG 1 -3.639 -1.433 -1.301 0.00 0.00 -0.460 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.519 -3.557 -0.542 0.00 0.00 +0.048 C ATOM 18 C LIG 1 -3.828 -2.807 -1.665 0.00 0.00 +0.229 C ENDBRANCH 16 18 ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 2 19 ATOM 19 C LIG 1 -0.057 0.424 0.863 0.00 0.00 +0.159 C BRANCH 19 20 ATOM 20 N LIG 1 1.057 0.736 -0.030 0.00 0.00 -0.338 N ATOM 21 H LIG 1 1.326 1.713 0.097 0.00 0.00 +0.146 HD BRANCH 20 22 ATOM 22 C LIG 1 2.190 -0.090 0.023 0.00 0.00 +0.028 A ATOM 23 C LIG 1 3.464 0.487 -0.061 0.00 0.00 +0.038 A ATOM 24 C LIG 1 4.622 -0.301 -0.065 0.00 0.00 +0.023 A ATOM 25 BR LIG 1 6.294 0.599 -0.151 0.00 0.00 -0.050 Br ATOM 26 C LIG 1 4.537 -1.699 -0.015 0.00 0.00 -0.036 A ATOM 27 C LIG 1 5.750 -2.585 -0.021 0.00 0.00 +0.045 C ATOM 28 C LIG 1 3.263 -2.279 0.019 0.00 0.00 +0.006 A ATOM 29 C LIG 1 2.110 -1.486 0.024 0.00 0.00 +0.023 A ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 2 19 TORSDOF 8