REMARK Name = BDB003600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.269 -1.888 1.511 0.00 0.00 +0.091 C ATOM 2 C LIG 1 -0.121 -1.609 0.604 0.00 0.00 +0.111 C ATOM 3 C LIG 1 0.751 -2.789 0.984 0.00 0.00 +0.162 C ATOM 4 C LIG 1 2.233 -2.436 0.980 0.00 0.00 +0.159 C ATOM 5 N LIG 1 2.629 -2.623 -0.410 0.00 0.00 -0.283 N ATOM 6 C LIG 1 3.379 -1.752 -1.178 0.00 0.00 +0.254 C ATOM 7 O LIG 1 3.624 -2.000 -2.362 0.00 0.00 -0.272 OA ATOM 8 C LIG 1 1.767 -3.631 -1.051 0.00 0.00 +0.166 C ATOM 9 C LIG 1 0.699 -3.964 0.003 0.00 0.00 +0.084 C ATOM 10 O LIG 1 0.306 -3.195 2.276 0.00 0.00 -0.385 OA ATOM 11 N LIG 1 -1.036 -2.771 2.429 0.00 0.00 -0.088 NA ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -3.854 0.693 0.514 0.00 0.00 +0.034 A ATOM 13 C LIG 1 -2.643 0.007 0.621 0.00 0.00 +0.033 A ATOM 14 C LIG 1 -2.556 -1.173 1.373 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -3.688 -1.673 2.022 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -4.905 -1.004 1.905 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -4.987 0.171 1.153 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 -3.034 2.641 -0.831 0.00 0.00 +0.243 C ATOM 19 N LIG 1 -4.017 1.899 -0.206 0.00 0.00 -0.282 N ATOM 20 H LIG 1 -4.957 2.266 -0.212 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 -1.835 2.379 -0.834 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 -2.623 4.754 -1.976 0.00 0.00 +0.017 C ATOM 23 C LIG 1 -3.540 3.871 -1.542 0.00 0.00 +0.004 C ATOM 24 C LIG 1 -5.001 4.081 -1.794 0.00 0.00 +0.048 C ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 8 25 ATOM 25 C LIG 1 2.490 -4.910 -1.526 0.00 0.00 +0.231 C ATOM 26 O LIG 1 1.963 -6.019 -1.549 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 3.726 -4.737 -2.080 0.00 0.00 -0.328 N ATOM 28 H LIG 1 4.115 -5.534 -2.565 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 3.965 -3.813 -2.441 0.00 0.00 +0.145 HD ENDBRANCH 8 25 BRANCH 6 30 ATOM 30 C LIG 1 3.893 -0.475 -0.523 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 O LIG 1 2.755 0.363 -0.341 0.00 0.00 -0.483 OA BRANCH 31 32 ATOM 32 C LIG 1 2.958 1.605 0.185 0.00 0.00 +0.121 A ATOM 33 C LIG 1 1.811 2.404 0.249 0.00 0.00 +0.047 A ATOM 34 C LIG 1 1.872 3.697 0.772 0.00 0.00 +0.023 A ATOM 35 C LIG 1 3.087 4.194 1.233 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 3.172 5.786 1.879 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 4.236 3.406 1.175 0.00 0.00 +0.023 A ATOM 38 C LIG 1 4.173 2.110 0.650 0.00 0.00 +0.047 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 TORSDOF 7