REMARK Name = BDB057947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.538 -0.786 0.350 0.00 0.00 +0.061 A ATOM 2 N LIG 1 -1.866 -0.431 0.497 0.00 0.00 -0.335 N ATOM 3 C LIG 1 -2.653 -1.154 -0.388 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.787 -1.928 -1.164 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -2.336 -2.774 -2.154 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -3.718 -2.808 -2.356 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -4.560 -2.018 -1.583 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -4.045 -1.180 -0.589 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -0.452 -1.671 -0.715 0.00 0.00 +0.015 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.833 0.303 0.738 0.00 0.00 +0.135 A ATOM 11 C LIG 1 0.654 -0.243 1.221 0.00 0.00 +0.039 A ATOM 12 C LIG 1 0.729 -0.277 2.650 0.00 0.00 +0.010 A ATOM 13 C LIG 1 1.972 0.245 3.004 0.00 0.00 +0.049 A ATOM 14 C LIG 1 2.397 0.372 4.333 0.00 0.00 +0.046 A ATOM 15 C LIG 1 1.530 -0.079 5.331 0.00 0.00 +0.043 A ATOM 16 C LIG 1 0.302 -0.650 5.017 0.00 0.00 +0.021 A ATOM 17 CL LIG 1 2.006 0.052 6.981 0.00 0.00 -0.083 Cl ATOM 18 C LIG 1 -0.103 -0.767 3.681 0.00 0.00 +0.012 A ATOM 19 N LIG 1 2.629 0.544 1.837 0.00 0.00 -0.348 N ATOM 20 H LIG 1 3.562 0.930 1.775 0.00 0.00 +0.166 HD BRANCH 10 21 ATOM 21 C LIG 1 2.296 0.680 -0.575 0.00 0.00 +0.356 C ATOM 22 O LIG 1 3.476 0.857 -0.853 0.00 0.00 -0.243 OA BRANCH 21 23 ATOM 23 O LIG 1 1.252 0.919 -1.412 0.00 0.00 -0.460 OA BRANCH 23 25 ATOM 24 C LIG 1 1.763 2.874 -2.747 0.00 0.00 +0.048 C ATOM 25 C LIG 1 1.594 1.367 -2.728 0.00 0.00 +0.229 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 10 21 ENDBRANCH 1 11 BRANCH 9 26 ATOM 26 C LIG 1 0.768 -2.327 -1.169 0.00 0.00 -0.015 A ATOM 27 C LIG 1 1.149 -2.236 -2.515 0.00 0.00 +0.011 A ATOM 28 C LIG 1 2.313 -2.865 -2.961 0.00 0.00 +0.039 A ATOM 29 C LIG 1 3.087 -3.591 -2.063 0.00 0.00 +0.123 A ATOM 30 F LIG 1 4.202 -4.196 -2.492 0.00 0.00 -0.205 F ATOM 31 C LIG 1 2.717 -3.704 -0.728 0.00 0.00 +0.039 A ATOM 32 C LIG 1 1.554 -3.076 -0.280 0.00 0.00 +0.011 A ENDBRANCH 9 26 BRANCH 2 33 ATOM 33 C LIG 1 -2.364 0.675 1.313 0.00 0.00 +0.157 C BRANCH 33 34 ATOM 34 C LIG 1 -1.941 2.025 0.779 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -1.116 2.864 1.545 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -0.721 4.111 1.057 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -1.154 4.532 -0.198 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 -0.662 6.066 -0.802 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 -1.980 3.717 -0.968 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -2.373 2.468 -0.482 0.00 0.00 +0.007 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7