REMARK Name = BDB031407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.622 0.043 0.377 0.00 0.00 -0.016 A ATOM 2 C LIG 1 -2.687 1.053 0.660 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.348 0.707 0.728 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -0.191 1.566 1.002 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.940 0.779 0.902 0.00 0.00 -0.256 N ATOM 6 C LIG 1 0.616 -0.627 0.683 0.00 0.00 +0.192 C ATOM 7 O LIG 1 -0.266 2.748 1.276 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.889 -0.592 0.530 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -1.785 -1.605 0.240 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -3.144 -1.280 0.162 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.008 -1.503 1.891 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.660 -1.133 3.207 0.00 0.00 +0.010 A ATOM 13 C LIG 1 1.006 -1.935 4.298 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.702 -3.123 4.092 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 2.126 -4.109 5.436 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 2.054 -3.515 2.805 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.708 -2.713 1.713 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 -5.588 1.616 0.944 0.00 0.00 +0.046 C ATOM 19 C LIG 1 -5.121 0.322 0.263 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -5.546 0.337 -1.209 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 -5.835 -0.742 0.906 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 -5.412 -0.888 1.770 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 1.262 -1.116 -0.486 0.00 0.00 -0.345 OA BRANCH 23 24 ATOM 24 C LIG 1 0.999 -0.452 -1.717 0.00 0.00 +0.198 C BRANCH 24 25 ATOM 25 C LIG 1 1.521 -1.316 -2.838 0.00 0.00 +0.090 C ATOM 26 C LIG 1 2.229 -0.698 -4.015 0.00 0.00 +0.040 C ATOM 27 C LIG 1 3.004 -1.506 -3.011 0.00 0.00 +0.040 C BRANCH 25 28 ATOM 28 O LIG 1 0.726 -2.479 -3.131 0.00 0.00 -0.386 OA ATOM 29 H LIG 1 -0.125 -2.231 -3.530 0.00 0.00 +0.210 HD ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 30 ATOM 30 C LIG 1 2.279 1.243 1.236 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 C LIG 1 2.967 1.983 0.108 0.00 0.00 +0.059 A ATOM 32 N LIG 1 3.924 1.312 -0.585 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 4.536 1.968 -1.602 0.00 0.00 +0.131 A ATOM 34 C LIG 1 4.237 3.268 -1.972 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 5.048 4.024 -3.280 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 3.257 3.944 -1.258 0.00 0.00 +0.023 A ATOM 37 C LIG 1 2.614 3.297 -0.203 0.00 0.00 +0.026 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 9