REMARK Name = BDB009001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.212 1.586 1.134 0.00 0.00 +0.070 A ATOM 2 C LIG 1 -1.975 0.387 0.657 0.00 0.00 -0.016 A ATOM 3 C LIG 1 -1.523 -1.005 0.997 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -2.239 -2.095 0.192 0.00 0.00 +0.005 C ATOM 5 C LIG 1 -3.732 -1.814 0.088 0.00 0.00 +0.005 C ATOM 6 C LIG 1 -3.987 -0.462 -0.580 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -3.082 0.624 -0.069 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -3.480 2.018 -0.389 0.00 0.00 +0.268 A ATOM 9 O LIG 1 -4.465 2.268 -1.075 0.00 0.00 -0.266 OA ATOM 10 N LIG 1 -2.684 3.001 0.133 0.00 0.00 -0.243 N ATOM 11 H LIG 1 -2.936 3.961 -0.075 0.00 0.00 +0.192 HD ATOM 12 N LIG 1 -1.568 2.812 0.883 0.00 0.00 -0.175 NA ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 0.045 1.399 1.981 0.00 0.00 +0.100 C BRANCH 13 16 ATOM 14 C LIG 1 3.179 0.229 0.147 0.00 0.00 +0.066 A ATOM 15 C LIG 1 2.093 0.089 1.078 0.00 0.00 +0.026 A ATOM 16 C LIG 1 1.260 1.190 1.122 0.00 0.00 -0.004 A ATOM 17 S LIG 1 1.819 2.423 0.073 0.00 0.00 -0.100 S ATOM 18 C LIG 1 3.128 1.467 -0.466 0.00 0.00 +0.060 A BRANCH 14 19 ATOM 19 C LIG 1 4.194 -0.790 -0.110 0.00 0.00 +0.339 C ATOM 20 O LIG 1 4.195 -1.881 0.449 0.00 0.00 -0.245 OA BRANCH 19 22 ATOM 21 C LIG 1 6.127 -1.376 -1.298 0.00 0.00 +0.280 C ATOM 22 O LIG 1 5.124 -0.396 -1.030 0.00 0.00 -0.464 OA ENDBRANCH 19 22 ENDBRANCH 14 19 ENDBRANCH 13 16 ENDBRANCH 1 13 TORSDOF 4