REMARK Name = BDB030040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.234 0.585 -0.913 0.00 0.00 +0.262 C ATOM 2 N LIG 1 0.090 1.209 -0.448 0.00 0.00 -0.228 N ATOM 3 H LIG 1 -0.058 1.363 0.553 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 1.278 0.089 -2.038 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 4.743 -0.149 0.321 0.00 0.00 +0.004 A ATOM 6 C LIG 1 3.595 -0.058 -0.485 0.00 0.00 +0.026 A ATOM 7 C LIG 1 2.410 0.522 -0.005 0.00 0.00 +0.075 A ATOM 8 C LIG 1 2.380 1.015 1.298 0.00 0.00 +0.154 A ATOM 9 F LIG 1 1.260 1.571 1.788 0.00 0.00 -0.203 F ATOM 10 C LIG 1 3.512 0.931 2.107 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 3.477 1.543 3.719 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 4.689 0.355 1.627 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 9.295 -2.047 -0.254 0.00 0.00 +0.150 C ATOM 14 N LIG 1 7.947 -1.593 -0.480 0.00 0.00 -0.339 N ATOM 15 C LIG 1 7.125 -1.019 0.452 0.00 0.00 +0.115 A ATOM 16 C LIG 1 5.949 -0.756 -0.221 0.00 0.00 +0.089 A ATOM 17 N LIG 1 6.056 -1.160 -1.533 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 7.265 -1.658 -1.657 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 -1.185 0.948 -1.258 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -0.944 0.458 -2.136 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -2.358 0.039 -0.410 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -2.271 -1.317 -0.903 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -2.198 0.348 0.995 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -3.859 0.787 -1.036 0.00 0.00 +0.192 C BRANCH 24 25 ATOM 25 C LIG 1 -5.109 0.104 -0.474 0.00 0.00 +0.043 C ATOM 26 C LIG 1 -5.454 0.584 0.946 0.00 0.00 +0.123 C ATOM 27 O LIG 1 -6.211 1.786 0.661 0.00 0.00 -0.373 OA ATOM 28 C LIG 1 -7.227 1.168 -0.160 0.00 0.00 +0.119 C ATOM 29 C LIG 1 -7.778 0.103 0.783 0.00 0.00 +0.034 C ATOM 30 C LIG 1 -6.532 -0.303 1.568 0.00 0.00 +0.034 C ATOM 31 C LIG 1 -6.367 0.536 -1.253 0.00 0.00 +0.039 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6