REMARK Name = BDB003480 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.561 1.776 1.440 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -0.231 1.463 1.192 0.00 0.00 -0.019 A ATOM 3 C LIG 1 0.941 2.275 1.660 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.119 0.258 0.372 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -1.355 -0.161 -0.124 0.00 0.00 +0.083 A ATOM 6 S LIG 1 -2.617 0.732 0.605 0.00 0.00 -0.070 S ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.117 -0.454 0.016 0.00 0.00 +0.247 C ATOM 8 N LIG 1 2.066 -0.510 1.008 0.00 0.00 -0.309 N ATOM 9 H LIG 1 1.801 -0.206 1.935 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 1.278 -1.011 -1.067 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 3.287 -1.297 0.897 0.00 0.00 +0.138 C BRANCH 11 12 ATOM 12 C LIG 1 4.301 -0.808 -0.159 0.00 0.00 +0.157 C BRANCH 12 13 ATOM 13 O LIG 1 3.923 -1.190 -1.482 0.00 0.00 -0.388 OA ATOM 14 H LIG 1 2.945 -1.125 -1.550 0.00 0.00 +0.210 HD ENDBRANCH 12 13 BRANCH 12 15 ATOM 15 C LIG 1 4.566 0.700 -0.109 0.00 0.00 +0.188 C BRANCH 15 16 ATOM 16 O LIG 1 5.015 1.113 1.177 0.00 0.00 -0.392 OA ATOM 17 H LIG 1 5.961 0.887 1.232 0.00 0.00 +0.210 HD ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 19 ATOM 18 C LIG 1 -1.446 3.232 3.522 0.00 0.00 +0.092 C ATOM 19 C LIG 1 -2.171 2.818 2.264 0.00 0.00 +0.167 C ATOM 20 O LIG 1 -3.240 3.366 1.987 0.00 0.00 -0.292 OA ENDBRANCH 1 19 BRANCH 5 21 ATOM 21 N LIG 1 -1.539 -1.212 -0.976 0.00 0.00 -0.306 N ATOM 22 H LIG 1 -0.709 -1.759 -1.229 0.00 0.00 +0.153 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.619 -1.570 -1.816 0.00 0.00 +0.067 A ATOM 24 C LIG 1 -2.685 -2.900 -2.273 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -1.706 -3.757 -1.938 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -3.729 -3.370 -3.067 0.00 0.00 +0.054 A ATOM 27 C LIG 1 -4.750 -2.497 -3.421 0.00 0.00 +0.016 A ATOM 28 I LIG 1 -6.321 -3.164 -4.603 0.00 0.00 -0.044 I ATOM 29 C LIG 1 -4.719 -1.172 -2.988 0.00 0.00 +0.016 A ATOM 30 C LIG 1 -3.660 -0.716 -2.189 0.00 0.00 +0.027 A ENDBRANCH 21 23 ENDBRANCH 5 21 TORSDOF 9