REMARK Name = BDB036521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.679 0.192 1.210 0.00 0.00 +0.192 A ATOM 2 C LIG 1 -0.398 -0.420 1.240 0.00 0.00 +0.109 A ATOM 3 C LIG 1 0.182 -0.025 0.051 0.00 0.00 +0.175 A ATOM 4 C LIG 1 1.462 -0.380 -0.365 0.00 0.00 +0.076 A ATOM 5 C LIG 1 2.198 -1.204 0.495 0.00 0.00 +0.075 A ATOM 6 C LIG 1 1.614 -1.626 1.714 0.00 0.00 +0.187 A ATOM 7 F LIG 1 2.358 -2.435 2.489 0.00 0.00 -0.200 F ATOM 8 O LIG 1 -0.693 0.750 -0.642 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 0.318 -1.250 2.123 0.00 0.00 +0.171 A ATOM 10 N LIG 1 -1.865 0.883 0.082 0.00 0.00 -0.060 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -2.623 0.055 2.215 0.00 0.00 -0.196 N ATOM 12 H LIG 1 -2.448 -0.597 2.978 0.00 0.00 +0.175 HD BRANCH 11 13 ATOM 13 S LIG 1 -4.150 0.724 2.191 0.00 0.00 +0.080 S ATOM 14 O LIG 1 -3.980 2.157 2.065 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 -4.844 0.167 3.336 0.00 0.00 -0.150 OA BRANCH 13 17 ATOM 16 C LIG 1 -5.647 0.836 -0.139 0.00 0.00 +0.149 A ATOM 17 C LIG 1 -4.918 0.055 0.758 0.00 0.00 +0.185 A ATOM 18 C LIG 1 -4.786 -1.311 0.521 0.00 0.00 +0.154 A ATOM 19 F LIG 1 -4.104 -2.100 1.365 0.00 0.00 -0.203 F ATOM 20 C LIG 1 -5.360 -1.903 -0.602 0.00 0.00 +0.040 A ATOM 21 C LIG 1 -6.092 -1.126 -1.496 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -6.244 0.240 -1.258 0.00 0.00 +0.048 A BRANCH 16 24 ATOM 23 C LIG 1 -5.125 2.992 -0.766 0.00 0.00 +0.277 C ATOM 24 O LIG 1 -5.902 2.158 0.097 0.00 0.00 -0.493 OA ENDBRANCH 16 24 ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 5 25 ATOM 25 N LIG 1 3.525 -1.622 0.214 0.00 0.00 -0.297 N ATOM 26 H LIG 1 3.796 -2.406 0.810 0.00 0.00 +0.154 HD BRANCH 25 27 ATOM 27 C LIG 1 4.439 -1.048 -0.604 0.00 0.00 +0.119 A ATOM 28 N LIG 1 5.591 -1.722 -0.929 0.00 0.00 -0.264 N ATOM 29 H LIG 1 5.863 -2.654 -0.644 0.00 0.00 +0.190 HD ATOM 30 N LIG 1 6.419 -1.041 -1.738 0.00 0.00 -0.177 NA ATOM 31 C LIG 1 5.785 0.119 -1.920 0.00 0.00 +0.068 A ATOM 32 C LIG 1 4.554 0.171 -1.234 0.00 0.00 +0.068 A BRANCH 31 33 ATOM 33 C LIG 1 6.398 1.250 -2.792 0.00 0.00 +0.040 C ATOM 34 C LIG 1 6.233 2.693 -2.392 0.00 0.00 +0.010 C ATOM 35 C LIG 1 5.509 2.162 -3.597 0.00 0.00 +0.010 C ENDBRANCH 31 33 ENDBRANCH 25 27 ENDBRANCH 5 25 BRANCH 9 36 ATOM 36 O LIG 1 -0.319 -1.618 3.276 0.00 0.00 -0.491 OA ATOM 37 C LIG 1 0.444 -2.316 4.254 0.00 0.00 +0.277 C ENDBRANCH 9 36 TORSDOF 8