REMARK Name = BDB048091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 0.415 -1.939 0.00 0.00 +0.085 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.996 0.350 -0.965 0.00 0.00 +0.174 C ATOM 3 C LIG 1 1.843 -0.557 0.257 0.00 0.00 +0.052 C BRANCH 2 4 ATOM 4 O LIG 1 3.227 0.181 -1.686 0.00 0.00 -0.485 OA BRANCH 4 5 ATOM 5 C LIG 1 3.764 -1.045 -1.946 0.00 0.00 +0.163 A ATOM 6 C LIG 1 5.167 -1.112 -2.028 0.00 0.00 +0.171 A ATOM 7 C LIG 1 5.818 -2.297 -2.380 0.00 0.00 +0.070 A ATOM 8 C LIG 1 5.065 -3.440 -2.619 0.00 0.00 +0.045 A ATOM 9 CL LIG 1 5.851 -4.913 -3.033 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 3.675 -3.398 -2.530 0.00 0.00 +0.024 A ATOM 11 C LIG 1 3.026 -2.200 -2.205 0.00 0.00 +0.051 A BRANCH 6 12 ATOM 12 O LIG 1 5.964 -0.005 -1.828 0.00 0.00 -0.452 OA BRANCH 12 13 ATOM 13 C LIG 1 6.005 0.514 -0.551 0.00 0.00 +0.129 A ATOM 14 C LIG 1 6.122 1.902 -0.454 0.00 0.00 +0.046 A ATOM 15 C LIG 1 6.194 2.514 0.798 0.00 0.00 +0.004 A ATOM 16 C LIG 1 6.160 1.736 1.955 0.00 0.00 +0.000 A ATOM 17 C LIG 1 6.062 0.347 1.861 0.00 0.00 +0.004 A ATOM 18 C LIG 1 5.991 -0.266 0.608 0.00 0.00 +0.046 A ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 4 5 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 -0.509 0.834 -1.288 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 O LIG 1 -1.024 -0.264 -0.538 0.00 0.00 -0.492 OA BRANCH 20 25 ATOM 21 C LIG 1 -4.174 1.185 0.862 0.00 0.00 -0.041 A ATOM 22 C LIG 1 -4.593 0.062 1.616 0.00 0.00 -0.043 A ATOM 23 C LIG 1 -3.807 -1.103 1.611 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -2.625 -1.166 0.877 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -2.199 -0.071 0.134 0.00 0.00 +0.121 A ATOM 26 C LIG 1 -2.970 1.095 0.132 0.00 0.00 +0.049 A BRANCH 21 28 ATOM 27 C LIG 1 -4.578 3.581 -0.079 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -4.990 2.467 0.877 0.00 0.00 +0.032 C ENDBRANCH 21 28 BRANCH 22 29 ATOM 29 C LIG 1 -5.877 0.044 2.425 0.00 0.00 +0.046 C BRANCH 29 30 ATOM 30 C LIG 1 -7.097 -0.379 1.611 0.00 0.00 +0.125 C BRANCH 30 31 ATOM 31 C LIG 1 -7.096 -1.834 1.236 0.00 0.00 +0.305 C ATOM 32 O LIG 1 -7.302 -2.289 0.123 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 -6.922 -2.660 2.285 0.00 0.00 -0.481 OA ATOM 34 H LIG 1 -6.990 -3.554 1.888 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 22 29 ENDBRANCH 20 25 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 13