REMARK Name = BDB029872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.109 0.432 1.296 0.00 0.00 +0.262 C ATOM 2 N LIG 1 0.785 -0.065 2.400 0.00 0.00 -0.228 N ATOM 3 H LIG 1 0.347 -0.809 2.947 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 0.677 1.024 0.381 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -4.151 -1.490 3.198 0.00 0.00 +0.047 C ATOM 6 C LIG 1 -3.439 -0.695 2.145 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -2.055 -0.504 2.223 0.00 0.00 +0.138 A ATOM 8 F LIG 1 -1.399 -1.030 3.271 0.00 0.00 -0.204 F ATOM 9 C LIG 1 -1.363 0.206 1.241 0.00 0.00 +0.074 A ATOM 10 C LIG 1 -2.080 0.727 0.152 0.00 0.00 +0.026 A ATOM 11 C LIG 1 -3.468 0.541 0.039 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -4.135 -0.178 1.042 0.00 0.00 +0.016 A BRANCH 11 13 ATOM 13 C LIG 1 -4.168 1.093 -1.113 0.00 0.00 +0.089 A ATOM 14 N LIG 1 -3.525 1.775 -2.122 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 -4.462 2.119 -2.976 0.00 0.00 +0.199 A ATOM 16 N LIG 1 -5.687 1.689 -2.562 0.00 0.00 -0.339 N ATOM 17 C LIG 1 -6.930 1.897 -3.259 0.00 0.00 +0.150 C ATOM 18 C LIG 1 -5.522 1.031 -1.374 0.00 0.00 +0.115 A ENDBRANCH 11 13 ENDBRANCH 1 9 BRANCH 2 19 ATOM 19 N LIG 1 2.285 -0.153 2.297 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 2.833 0.344 3.004 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 2.933 -1.651 1.867 0.00 0.00 +0.045 S ATOM 22 O LIG 1 1.873 -2.628 2.021 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 4.176 -1.783 2.597 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 3.279 -1.443 0.121 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 4.556 -0.659 -0.202 0.00 0.00 +0.016 C ATOM 26 C LIG 1 4.430 0.845 0.081 0.00 0.00 +0.033 C ATOM 27 C LIG 1 5.655 1.604 -0.418 0.00 0.00 +0.160 C ATOM 28 O LIG 1 5.883 1.357 -1.804 0.00 0.00 -0.380 OA ATOM 29 C LIG 1 6.132 -0.020 -2.068 0.00 0.00 +0.160 C ATOM 30 C LIG 1 4.926 -0.865 -1.681 0.00 0.00 +0.033 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6