REMARK Name = BDB017878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.167 -0.814 1.324 0.00 0.00 -0.016 A ATOM 2 C LIG 1 2.021 -1.625 1.231 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.909 -1.124 0.578 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -0.393 -1.763 0.353 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.175 -0.862 -0.344 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.474 0.387 -0.621 0.00 0.00 +0.192 C ATOM 7 O LIG 1 -0.685 -2.887 0.714 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.880 0.145 0.005 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.989 0.970 0.092 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.127 0.483 0.749 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.165 1.601 0.025 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.442 1.624 1.409 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.081 2.717 2.002 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.446 3.809 1.223 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.241 5.151 1.947 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.173 3.821 -0.142 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.536 2.726 -0.736 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 5.614 -1.371 1.059 0.00 0.00 +0.046 C ATOM 19 C LIG 1 4.429 -1.310 2.031 0.00 0.00 +0.085 C ATOM 20 C LIG 1 4.763 -0.431 3.243 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 4.218 -2.640 2.520 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 5.034 -2.931 2.959 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -0.397 0.585 -2.038 0.00 0.00 -0.342 OA BRANCH 23 24 ATOM 24 C LIG 1 0.227 -0.413 -2.837 0.00 0.00 +0.149 C ATOM 25 C LIG 1 1.708 -0.168 -3.103 0.00 0.00 +0.191 C ATOM 26 O LIG 1 1.996 -0.656 -4.424 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 0.755 -1.001 -5.053 0.00 0.00 +0.162 C ATOM 28 C LIG 1 -0.331 -0.336 -4.243 0.00 0.00 +0.062 C ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 29 ATOM 29 C LIG 1 -2.520 -1.151 -0.808 0.00 0.00 +0.146 C BRANCH 29 30 ATOM 30 C LIG 1 -3.595 -0.706 0.155 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -4.436 0.371 -0.163 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -5.408 0.803 0.743 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -5.549 0.156 1.968 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 -6.739 0.695 3.087 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 -4.731 -0.923 2.294 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -3.758 -1.353 1.389 0.00 0.00 +0.006 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 7