REMARK Name = BDB060331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.101 -0.576 -0.336 0.00 0.00 +0.080 C ATOM 2 C LIG 1 -0.361 -1.437 -1.534 0.00 0.00 +0.028 C ATOM 3 C LIG 1 -1.764 -0.953 -1.888 0.00 0.00 +0.039 C ATOM 4 C LIG 1 -2.263 -0.473 -0.560 0.00 0.00 -0.026 C ATOM 5 C LIG 1 -1.239 -0.270 0.283 0.00 0.00 -0.003 C ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -3.663 -0.258 -0.289 0.00 0.00 +0.047 A ATOM 7 N LIG 1 -4.403 0.368 -1.263 0.00 0.00 -0.322 N ATOM 8 H LIG 1 -3.949 0.687 -2.111 0.00 0.00 +0.169 HD ATOM 9 C LIG 1 -5.748 0.648 -1.175 0.00 0.00 +0.258 A ATOM 10 O LIG 1 -6.359 1.217 -2.072 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -6.425 0.226 0.065 0.00 0.00 +0.067 A ATOM 12 C LIG 1 -5.676 -0.412 1.051 0.00 0.00 +0.078 A ATOM 13 N LIG 1 -6.203 -0.838 2.226 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 -7.529 -0.610 2.406 0.00 0.00 +0.149 A ATOM 15 C LIG 1 -8.338 0.019 1.470 0.00 0.00 +0.142 A ATOM 16 F LIG 1 -9.639 0.210 1.718 0.00 0.00 -0.204 F ATOM 17 C LIG 1 -7.785 0.449 0.275 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -4.252 -0.655 0.850 0.00 0.00 +0.054 A ENDBRANCH 4 6 BRANCH 1 22 ATOM 19 N LIG 1 3.690 1.237 0.024 0.00 0.00 -0.327 N ATOM 20 C LIG 1 2.625 1.146 1.052 0.00 0.00 +0.120 C ATOM 21 C LIG 1 1.228 1.468 0.469 0.00 0.00 +0.104 C ATOM 22 N LIG 1 0.819 0.656 -0.706 0.00 0.00 -0.293 NA ATOM 23 C LIG 1 1.999 0.368 -1.565 0.00 0.00 +0.104 C ATOM 24 C LIG 1 3.191 1.329 -1.361 0.00 0.00 +0.120 C BRANCH 19 28 ATOM 25 C LIG 1 7.274 -0.785 1.041 0.00 0.00 +0.052 A ATOM 26 C LIG 1 6.679 0.108 1.929 0.00 0.00 +0.020 A ATOM 27 C LIG 1 5.495 0.765 1.573 0.00 0.00 +0.024 A ATOM 28 C LIG 1 4.867 0.553 0.332 0.00 0.00 +0.030 A ATOM 29 C LIG 1 5.492 -0.347 -0.545 0.00 0.00 +0.024 A ATOM 30 C LIG 1 6.677 -1.011 -0.199 0.00 0.00 +0.020 A BRANCH 25 32 ATOM 31 N LIG 1 9.466 -2.014 1.684 0.00 0.00 -0.191 NA ATOM 32 C LIG 1 8.486 -1.462 1.396 0.00 0.00 +0.099 C ENDBRANCH 25 32 ENDBRANCH 19 28 ENDBRANCH 1 22 TORSDOF 4