REMARK Name = BDB036915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.742 0.175 -1.541 0.00 0.00 +0.132 C ATOM 2 N LIG 1 -0.272 -0.223 -0.192 0.00 0.00 -0.168 NA ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -1.303 -0.871 0.679 0.00 0.00 +0.166 C ATOM 4 C LIG 1 -2.140 -1.973 0.041 0.00 0.00 +0.238 C ATOM 5 O LIG 1 -1.861 -2.539 -1.012 0.00 0.00 -0.274 OA ATOM 6 N LIG 1 -3.285 -2.322 0.721 0.00 0.00 -0.255 N ATOM 7 H LIG 1 -3.841 -3.044 0.282 0.00 0.00 +0.158 HD ATOM 8 C LIG 1 -3.952 -1.561 1.648 0.00 0.00 +0.219 C ATOM 9 O LIG 1 -5.109 -1.821 1.966 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -3.179 -0.420 2.263 0.00 0.00 +0.098 C ATOM 11 C LIG 1 -2.234 0.206 1.248 0.00 0.00 +0.039 C ENDBRANCH 2 3 BRANCH 2 12 ATOM 12 S LIG 1 1.248 -1.005 -0.162 0.00 0.00 +0.063 S ATOM 13 O LIG 1 1.260 -2.016 -1.195 0.00 0.00 -0.153 OA ATOM 14 O LIG 1 1.585 -1.334 1.205 0.00 0.00 -0.153 OA BRANCH 12 15 ATOM 15 C LIG 1 2.356 0.295 -0.653 0.00 0.00 +0.123 A ATOM 16 C LIG 1 2.480 1.454 0.124 0.00 0.00 +0.078 A ATOM 17 C LIG 1 3.378 2.450 -0.288 0.00 0.00 +0.021 A ATOM 18 C LIG 1 4.135 2.288 -1.451 0.00 0.00 +0.001 A ATOM 19 C LIG 1 4.005 1.129 -2.215 0.00 0.00 +0.002 A ATOM 20 C LIG 1 3.117 0.130 -1.819 0.00 0.00 +0.030 A BRANCH 16 21 ATOM 21 C LIG 1 1.712 1.682 1.315 0.00 0.00 +0.101 C ATOM 22 N LIG 1 1.084 1.912 2.264 0.00 0.00 -0.191 NA ENDBRANCH 16 21 ENDBRANCH 12 15 ENDBRANCH 2 12 TORSDOF 4