REMARK Name = BDB031400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.145 -0.094 0.727 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.219 0.839 0.087 0.00 0.00 +0.193 C ATOM 3 C LIG 1 0.634 -0.063 -0.771 0.00 0.00 +0.019 A ATOM 4 C LIG 1 0.237 -1.385 -0.591 0.00 0.00 +0.045 A ATOM 5 C LIG 1 0.839 -2.446 -1.248 0.00 0.00 +0.020 A ATOM 6 C LIG 1 1.897 -2.173 -2.137 0.00 0.00 -0.016 A ATOM 7 C LIG 1 2.303 -0.823 -2.309 0.00 0.00 +0.007 A ATOM 8 C LIG 1 1.683 0.234 -1.626 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -0.876 -1.407 0.366 0.00 0.00 +0.250 C ATOM 10 O LIG 1 -1.438 -2.425 0.720 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 0.625 1.606 1.121 0.00 0.00 +0.007 A ATOM 12 C LIG 1 1.568 0.936 1.925 0.00 0.00 +0.010 A ATOM 13 C LIG 1 2.313 1.618 2.894 0.00 0.00 +0.020 A ATOM 14 C LIG 1 2.115 2.980 3.084 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 3.012 3.817 4.288 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 1.190 3.668 2.307 0.00 0.00 +0.020 A ATOM 17 C LIG 1 0.450 2.986 1.333 0.00 0.00 +0.010 A ENDBRANCH 2 11 BRANCH 6 18 ATOM 18 C LIG 1 2.599 -3.295 -2.903 0.00 0.00 +0.085 C ATOM 19 C LIG 1 2.441 -3.104 -4.417 0.00 0.00 +0.046 C ATOM 20 C LIG 1 4.076 -3.379 -2.517 0.00 0.00 +0.046 C BRANCH 18 21 ATOM 21 O LIG 1 2.009 -4.553 -2.564 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 2.378 -5.228 -3.154 0.00 0.00 +0.211 HD ENDBRANCH 18 21 ENDBRANCH 6 18 BRANCH 1 24 ATOM 23 C LIG 1 -3.508 -0.333 1.525 0.00 0.00 +0.033 C ATOM 24 C LIG 1 -2.144 0.342 1.706 0.00 0.00 +0.107 C BRANCH 24 25 ATOM 25 C LIG 1 -1.658 0.232 3.145 0.00 0.00 -0.027 A ATOM 26 C LIG 1 -1.299 -1.001 3.716 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -0.833 -1.072 5.032 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -0.738 0.085 5.796 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -0.160 -0.003 7.413 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -1.103 1.316 5.258 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -1.564 1.389 3.942 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 2 32 ATOM 32 O LIG 1 -0.947 1.780 -0.716 0.00 0.00 -0.339 OA BRANCH 32 33 ATOM 33 C LIG 1 -1.866 1.276 -1.687 0.00 0.00 +0.178 C ATOM 34 C LIG 1 -1.289 1.235 -3.094 0.00 0.00 +0.171 C ATOM 35 C LIG 1 -2.547 1.303 -3.948 0.00 0.00 +0.193 C ATOM 36 O LIG 1 -3.555 1.998 -3.186 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 -3.010 2.261 -1.888 0.00 0.00 +0.194 C BRANCH 34 38 ATOM 38 O LIG 1 -0.457 2.376 -3.345 0.00 0.00 -0.387 OA ATOM 39 H LIG 1 -0.202 2.748 -2.480 0.00 0.00 +0.210 HD ENDBRANCH 34 38 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 8