REMARK Name = BDB032901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.499 -1.299 2.203 0.00 0.00 +0.253 C ATOM 2 N LIG 1 -0.388 -2.249 1.219 0.00 0.00 -0.261 N ATOM 3 H LIG 1 -0.946 -3.079 1.352 0.00 0.00 +0.157 HD ATOM 4 O LIG 1 -1.135 -1.550 3.228 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -0.288 0.941 1.083 0.00 0.00 +0.133 A ATOM 6 C LIG 1 0.129 0.030 2.071 0.00 0.00 +0.079 A ATOM 7 C LIG 1 1.109 0.376 3.010 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.717 1.627 2.946 0.00 0.00 +0.001 A ATOM 9 C LIG 1 1.334 2.529 1.955 0.00 0.00 +0.004 A ATOM 10 C LIG 1 0.336 2.191 1.032 0.00 0.00 +0.046 A BRANCH 5 11 ATOM 11 O LIG 1 -1.294 0.524 0.255 0.00 0.00 -0.489 OA BRANCH 11 13 ATOM 12 C LIG 1 -0.773 1.148 -2.030 0.00 0.00 +0.051 C ATOM 13 C LIG 1 -1.709 1.343 -0.841 0.00 0.00 +0.167 C ATOM 14 C LIG 1 -3.119 0.887 -1.212 0.00 0.00 +0.051 C ENDBRANCH 11 13 ENDBRANCH 5 11 ENDBRANCH 1 6 BRANCH 2 15 ATOM 15 C LIG 1 0.471 -2.222 0.159 0.00 0.00 +0.167 A ATOM 16 S LIG 1 0.313 -3.558 -0.895 0.00 0.00 -0.030 S ATOM 17 C LIG 1 1.561 -2.911 -1.857 0.00 0.00 +0.166 A ATOM 18 C LIG 1 2.026 -1.736 -1.308 0.00 0.00 +0.152 A ATOM 19 N LIG 1 1.397 -1.346 -0.138 0.00 0.00 -0.231 NA BRANCH 17 20 ATOM 20 N LIG 1 2.039 -3.556 -3.087 0.00 0.00 -0.022 NA ATOM 21 O LIG 1 2.939 -2.947 -3.675 0.00 0.00 -0.143 OA ENDBRANCH 17 20 ENDBRANCH 2 15 TORSDOF 5