REMARK Name = BDB026769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.822 -1.507 -0.216 0.00 0.00 -0.276 N ATOM 2 C LIG 1 -1.508 -0.490 0.818 0.00 0.00 +0.140 C ATOM 3 C LIG 1 0.033 -0.371 1.027 0.00 0.00 +0.174 C ATOM 4 O LIG 1 0.647 -0.004 -0.215 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 0.438 -0.992 -1.215 0.00 0.00 +0.205 C ATOM 6 C LIG 1 -0.868 -1.843 -1.177 0.00 0.00 +0.246 C ATOM 7 O LIG 1 -1.032 -2.774 -1.967 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -2.182 0.852 0.520 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -2.200 1.417 -0.766 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.811 2.652 -0.997 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.409 3.338 0.056 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -4.158 4.860 -0.229 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -3.402 2.800 1.339 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.793 1.564 1.569 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 0.446 0.594 2.125 0.00 0.00 -0.017 A ATOM 16 C LIG 1 0.429 0.171 3.464 0.00 0.00 +0.007 A ATOM 17 C LIG 1 0.782 1.049 4.492 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.152 2.357 4.189 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 1.581 3.438 5.457 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 1.174 2.796 2.868 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.823 1.917 1.841 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -2.946 -2.460 0.001 0.00 0.00 +0.185 C BRANCH 22 23 ATOM 23 C LIG 1 -2.580 -3.512 1.073 0.00 0.00 +0.325 C ATOM 24 O LIG 1 -3.310 -4.386 1.513 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 -1.315 -3.428 1.546 0.00 0.00 -0.479 OA ATOM 26 H LIG 1 -1.249 -4.210 2.136 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 27 ATOM 27 C LIG 1 -4.280 -1.766 0.336 0.00 0.00 +0.034 C BRANCH 27 29 ATOM 28 C LIG 1 -5.854 -3.763 -0.070 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -5.495 -2.330 -0.417 0.00 0.00 -0.001 C ENDBRANCH 27 29 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 5 30 ATOM 30 C LIG 1 1.651 -1.942 -1.259 0.00 0.00 +0.042 C BRANCH 30 31 ATOM 31 C LIG 1 3.016 -1.264 -1.090 0.00 0.00 +0.018 C BRANCH 31 32 ATOM 32 C LIG 1 3.291 -0.185 -2.146 0.00 0.00 +0.084 C BRANCH 32 33 ATOM 33 N LIG 1 4.633 0.394 -1.994 0.00 0.00 -0.298 NA ATOM 34 C LIG 1 4.737 1.322 -0.844 0.00 0.00 +0.112 C ATOM 35 C LIG 1 4.699 2.807 -1.242 0.00 0.00 +0.175 C ATOM 36 O LIG 1 5.742 3.178 -2.152 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 6.167 2.093 -2.990 0.00 0.00 +0.175 C ATOM 38 C LIG 1 5.050 1.071 -3.242 0.00 0.00 +0.112 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 11