REMARK Name = BDB023462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.539 -1.692 -2.436 0.00 0.00 -0.016 A ATOM 2 C LIG 1 2.837 -0.698 -1.490 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.797 -0.171 -0.742 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.852 0.855 0.307 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.562 1.045 0.761 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.403 0.199 0.069 0.00 0.00 +0.192 C ATOM 7 O LIG 1 2.875 1.393 0.683 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.474 -0.578 -0.887 0.00 0.00 +0.019 A ATOM 9 C LIG 1 0.150 -1.553 -1.814 0.00 0.00 +0.009 A ATOM 10 C LIG 1 1.184 -2.101 -2.584 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.462 1.014 -0.692 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.839 0.823 -0.465 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.796 1.578 -1.151 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.391 2.535 -2.076 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -4.569 3.472 -2.909 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.039 2.739 -2.329 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.082 1.983 -1.646 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 5.049 -2.154 -2.826 0.00 0.00 +0.046 C ATOM 19 C LIG 1 3.609 -2.325 -3.327 0.00 0.00 +0.085 C ATOM 20 C LIG 1 3.498 -1.784 -4.756 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 3.374 -3.739 -3.382 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 3.256 -4.043 -2.465 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -1.054 -0.662 1.012 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.238 -1.541 1.787 0.00 0.00 +0.172 C BRANCH 24 25 ATOM 25 C LIG 1 -1.113 -2.311 2.795 0.00 0.00 +0.017 C ATOM 26 C LIG 1 -2.379 -2.976 2.172 0.00 0.00 +0.011 C ATOM 27 C LIG 1 -3.219 -2.397 3.324 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -2.076 -1.413 3.632 0.00 0.00 +0.011 C BRANCH 25 29 ATOM 29 C LIG 1 -0.217 -3.248 3.622 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 O LIG 1 -0.950 -3.949 4.620 0.00 0.00 -0.394 OA ATOM 31 H LIG 1 -1.487 -4.628 4.176 0.00 0.00 +0.209 HD ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 32 ATOM 32 C LIG 1 0.211 1.945 1.845 0.00 0.00 +0.146 C BRANCH 32 33 ATOM 33 C LIG 1 -0.192 3.321 1.373 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -1.524 3.751 1.482 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -1.903 5.011 1.014 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -0.951 5.853 0.444 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -1.420 7.402 -0.140 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 0.378 5.448 0.342 0.00 0.00 +0.020 A ATOM 39 C LIG 1 0.756 4.187 0.806 0.00 0.00 +0.006 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10