REMARK Name = BDB003804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.167 1.942 0.111 0.00 0.00 -0.178 NA ATOM 2 H LIG 1 -0.087 2.173 1.105 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 9 ATOM 3 O LIG 1 -2.720 -2.963 1.442 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -2.466 -1.908 0.860 0.00 0.00 +0.219 C ATOM 5 N LIG 1 -1.157 -1.557 0.686 0.00 0.00 -0.255 N ATOM 6 H LIG 1 -0.650 -2.211 1.278 0.00 0.00 +0.158 HD ATOM 7 C LIG 1 -0.730 -0.280 0.938 0.00 0.00 +0.238 C ATOM 8 O LIG 1 -0.137 0.006 1.976 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 -0.943 0.723 -0.199 0.00 0.00 +0.162 C ATOM 10 C LIG 1 -2.404 1.119 -0.371 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -3.297 -0.064 -0.733 0.00 0.00 +0.011 C ATOM 12 C LIG 1 -3.575 -0.959 0.464 0.00 0.00 +0.096 C ENDBRANCH 1 9 BRANCH 1 13 ATOM 13 S LIG 1 1.250 2.239 -0.736 0.00 0.00 +0.059 S ATOM 14 O LIG 1 1.865 3.400 -0.135 0.00 0.00 -0.153 OA ATOM 15 O LIG 1 0.930 2.181 -2.145 0.00 0.00 -0.153 OA BRANCH 13 16 ATOM 16 C LIG 1 2.262 0.830 -0.346 0.00 0.00 +0.105 A ATOM 17 C LIG 1 2.870 0.752 0.911 0.00 0.00 +0.030 A ATOM 18 C LIG 1 3.665 -0.352 1.223 0.00 0.00 +0.022 A ATOM 19 C LIG 1 3.858 -1.359 0.277 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 4.834 -2.721 0.666 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 3.267 -1.271 -0.985 0.00 0.00 +0.022 A ATOM 22 C LIG 1 2.468 -0.170 -1.303 0.00 0.00 +0.030 A ENDBRANCH 13 16 ENDBRANCH 1 13 TORSDOF 3