REMARK Name = BDB030102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.432 -0.272 -1.004 0.00 0.00 -0.108 NA ATOM 2 H LIG 1 0.051 0.205 -1.837 0.00 0.00 +0.172 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -1.802 0.325 -0.133 0.00 0.00 +0.262 C ATOM 4 N LIG 1 -0.537 -0.138 0.177 0.00 0.00 -0.228 N ATOM 5 H LIG 1 -0.389 -0.808 0.937 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 -2.048 0.845 -1.220 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 -5.205 0.541 1.509 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.154 0.654 0.587 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -2.870 0.168 0.889 0.00 0.00 +0.075 A ATOM 10 C LIG 1 -2.644 -0.437 2.126 0.00 0.00 +0.154 A ATOM 11 F LIG 1 -1.427 -0.913 2.435 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -3.681 -0.554 3.050 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -3.403 -1.298 4.579 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -4.952 -0.069 2.746 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 -9.201 2.543 -0.659 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -8.299 1.916 0.273 0.00 0.00 -0.339 N ATOM 17 C LIG 1 -6.983 1.619 0.050 0.00 0.00 +0.115 A ATOM 18 C LIG 1 -6.542 1.039 1.223 0.00 0.00 +0.089 A ATOM 19 N LIG 1 -7.571 0.982 2.138 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 -8.611 1.516 1.538 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 0.771 -1.893 -1.435 0.00 0.00 +0.076 S ATOM 22 O LIG 1 -0.026 -2.207 -2.599 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 0.732 -2.690 -0.227 0.00 0.00 -0.152 OA BRANCH 21 24 ATOM 24 C LIG 1 2.380 -1.983 -1.985 0.00 0.00 +0.144 A ATOM 25 C LIG 1 3.189 -0.979 -2.467 0.00 0.00 +0.137 A ATOM 26 N LIG 1 4.382 -1.580 -2.750 0.00 0.00 -0.267 N ATOM 27 N LIG 1 4.384 -2.910 -2.516 0.00 0.00 -0.178 NA ATOM 28 C LIG 1 3.156 -3.148 -2.039 0.00 0.00 +0.163 A BRANCH 26 29 ATOM 29 C LIG 1 5.590 -0.937 -3.241 0.00 0.00 +0.171 C BRANCH 29 30 ATOM 30 C LIG 1 6.421 -0.390 -2.090 0.00 0.00 +0.183 C BRANCH 30 31 ATOM 31 O LIG 1 5.883 0.874 -1.681 0.00 0.00 -0.373 OA BRANCH 31 32 ATOM 32 C LIG 1 6.269 1.229 -0.352 0.00 0.00 +0.195 C BRANCH 32 33 ATOM 33 C LIG 1 5.291 0.654 0.640 0.00 0.00 -0.022 A ATOM 34 C LIG 1 3.944 1.046 0.608 0.00 0.00 +0.006 A ATOM 35 C LIG 1 3.027 0.506 1.510 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.445 -0.432 2.453 0.00 0.00 +0.000 A ATOM 37 C LIG 1 4.781 -0.827 2.496 0.00 0.00 +0.000 A ATOM 38 C LIG 1 5.702 -0.286 1.595 0.00 0.00 +0.006 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 10