REMARK Name = BDB012402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.404 1.164 0.366 0.00 0.00 -0.182 N ATOM 2 C LIG 1 -0.342 2.319 0.559 0.00 0.00 +0.217 A ATOM 3 C LIG 1 -1.656 1.944 0.429 0.00 0.00 +0.097 A ATOM 4 C LIG 1 -1.646 0.551 0.158 0.00 0.00 +0.097 A ATOM 5 N LIG 1 -0.386 0.087 0.123 0.00 0.00 -0.162 NA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -2.792 -0.342 -0.065 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -2.587 -1.708 -0.322 0.00 0.00 +0.030 A ATOM 8 C LIG 1 -3.672 -2.559 -0.534 0.00 0.00 +0.042 A ATOM 9 CL LIG 1 -3.399 -4.229 -0.848 0.00 0.00 -0.084 Cl ATOM 10 C LIG 1 -4.975 -2.070 -0.495 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -5.194 -0.718 -0.242 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -4.110 0.140 -0.028 0.00 0.00 +0.010 A ENDBRANCH 4 6 BRANCH 1 15 ATOM 13 C LIG 1 3.828 -0.228 0.243 0.00 0.00 +0.064 A ATOM 14 C LIG 1 2.435 -0.166 0.195 0.00 0.00 +0.063 A ATOM 15 C LIG 1 1.829 1.067 0.409 0.00 0.00 +0.158 A ATOM 16 N LIG 1 2.537 2.210 0.662 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 3.883 2.109 0.701 0.00 0.00 +0.114 A ATOM 18 C LIG 1 4.568 0.926 0.500 0.00 0.00 +0.035 A BRANCH 13 20 ATOM 19 O LIG 1 5.776 -1.619 0.056 0.00 0.00 -0.245 OA ATOM 20 C LIG 1 4.566 -1.494 0.029 0.00 0.00 +0.337 C BRANCH 20 21 ATOM 21 O LIG 1 3.754 -2.536 -0.209 0.00 0.00 -0.477 OA ATOM 22 H LIG 1 4.360 -3.297 -0.331 0.00 0.00 +0.295 HD ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 1 15 BRANCH 2 23 ATOM 23 O LIG 1 0.178 3.521 0.816 0.00 0.00 -0.492 OA ATOM 24 H LIG 1 1.158 3.424 0.839 0.00 0.00 +0.294 HD ENDBRANCH 2 23 TORSDOF 5