REMARK Name = BDB004479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 3.218 1.656 -0.024 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 2.025 1.626 -0.261 0.00 0.00 +0.250 C ATOM 3 N LIG 1 1.056 0.806 0.301 0.00 0.00 -0.257 N ATOM 4 C LIG 1 -0.303 1.226 -0.066 0.00 0.00 +0.192 C ATOM 5 C LIG 1 -0.013 2.305 -1.099 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -0.885 3.036 -1.898 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -0.349 3.989 -2.772 0.00 0.00 +0.016 A ATOM 8 C LIG 1 1.040 4.198 -2.837 0.00 0.00 +0.019 A ATOM 9 BR LIG 1 1.728 5.497 -4.027 0.00 0.00 -0.050 Br ATOM 10 C LIG 1 1.917 3.462 -2.043 0.00 0.00 +0.028 A ATOM 11 C LIG 1 1.357 2.525 -1.195 0.00 0.00 +0.046 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 -1.130 1.841 1.078 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.520 2.600 2.098 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.278 3.187 3.118 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.661 3.041 3.125 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.591 3.761 4.379 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.293 2.325 2.115 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.535 1.741 1.095 0.00 0.00 +0.010 A ENDBRANCH 4 12 BRANCH 3 19 ATOM 19 C LIG 1 1.364 -0.011 1.462 0.00 0.00 +0.146 C BRANCH 19 20 ATOM 20 C LIG 1 2.211 -1.242 1.188 0.00 0.00 -0.030 A ATOM 21 C LIG 1 2.744 -1.943 2.284 0.00 0.00 +0.007 A ATOM 22 C LIG 1 3.514 -3.094 2.098 0.00 0.00 +0.033 A ATOM 23 C LIG 1 3.753 -3.559 0.800 0.00 0.00 +0.126 A ATOM 24 C LIG 1 3.227 -2.882 -0.305 0.00 0.00 +0.033 A ATOM 25 C LIG 1 2.458 -1.731 -0.106 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 N LIG 1 4.557 -4.771 0.597 0.00 0.00 +0.056 N ATOM 27 O LIG 1 5.030 -5.324 1.600 0.00 0.00 -0.126 OA ATOM 28 O LIG 1 4.708 -5.175 -0.565 0.00 0.00 -0.126 OA ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 3 19 BRANCH 4 29 ATOM 29 O LIG 1 -0.952 0.208 -0.833 0.00 0.00 -0.347 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.261 -1.014 -0.180 0.00 0.00 +0.172 C BRANCH 30 31 ATOM 31 C LIG 1 -2.132 -1.840 -1.106 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -1.994 -3.351 -1.061 0.00 0.00 +0.012 C ATOM 33 C LIG 1 -1.444 -2.587 -2.233 0.00 0.00 +0.012 C BRANCH 31 34 ATOM 34 C LIG 1 -3.496 -1.261 -1.375 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 O LIG 1 -4.253 -1.266 -0.172 0.00 0.00 -0.394 OA ATOM 36 H LIG 1 -4.393 -2.200 0.063 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 9