REMARK Name = BDB007330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.352 0.747 1.051 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.720 1.676 0.428 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -1.670 0.695 -0.321 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -3.131 1.074 -0.457 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -3.412 1.381 -1.791 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.662 1.768 -2.231 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -5.680 1.830 -1.280 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -5.425 1.495 0.058 0.00 0.00 +0.142 A ATOM 9 F LIG 1 -6.414 1.527 0.964 0.00 0.00 -0.204 F ATOM 10 CL LIG 1 -7.262 2.303 -1.774 0.00 0.00 -0.081 Cl ATOM 11 N LIG 1 -2.285 1.187 -2.569 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -2.236 1.284 -3.574 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -4.152 1.104 0.480 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -1.224 0.710 -1.815 0.00 0.00 +0.230 C ATOM 15 O LIG 1 -0.135 0.378 -2.257 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -1.392 -0.668 0.342 0.00 0.00 +0.075 C ATOM 17 N LIG 1 0.066 -0.649 0.592 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.528 -0.764 -0.323 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 19 ATOM 19 C LIG 1 -1.378 2.605 1.440 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -1.814 2.172 2.701 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -2.441 3.057 3.578 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -2.983 2.491 5.111 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.641 4.385 3.221 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.204 4.835 1.979 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.582 3.952 1.095 0.00 0.00 +0.004 A ENDBRANCH 2 19 BRANCH 1 28 ATOM 26 N LIG 1 2.697 0.112 0.928 0.00 0.00 -0.314 N ATOM 27 H LIG 1 2.294 -0.792 1.162 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 1.797 1.130 0.669 0.00 0.00 +0.231 C ATOM 29 O LIG 1 2.126 2.228 0.237 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 4.094 0.206 0.569 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.316 -0.167 -0.894 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 5.770 0.004 -1.343 0.00 0.00 +0.144 C BRANCH 32 34 ATOM 33 C LIG 1 6.856 -1.700 0.271 0.00 0.00 +0.040 C ATOM 34 C LIG 1 6.664 -1.241 -1.161 0.00 0.00 +0.140 C BRANCH 34 35 ATOM 35 O LIG 1 7.960 -0.928 -1.687 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 7.777 -0.548 -2.569 0.00 0.00 +0.210 HD ENDBRANCH 34 35 ENDBRANCH 32 34 BRANCH 32 37 ATOM 37 O LIG 1 5.779 0.283 -2.758 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 5.265 1.099 -2.894 0.00 0.00 +0.210 HD ENDBRANCH 32 37 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 1 28 BRANCH 16 39 ATOM 39 C LIG 1 -1.837 -1.896 -0.484 0.00 0.00 +0.026 C BRANCH 39 40 ATOM 40 C LIG 1 -1.858 -3.279 0.232 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -2.839 -3.272 1.416 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -0.470 -3.707 0.730 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -2.344 -4.328 -0.791 0.00 0.00 +0.010 C ENDBRANCH 39 40 ENDBRANCH 16 39 TORSDOF 10