REMARK Name = BDB026552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.307 1.787 0.975 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -0.946 2.712 0.780 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -2.267 1.956 1.000 0.00 0.00 +0.055 C ATOM 4 C LIG 1 -3.423 2.949 1.175 0.00 0.00 +0.024 C ATOM 5 N LIG 1 -2.458 0.899 -0.017 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 -1.186 0.314 -0.475 0.00 0.00 +0.086 C ATOM 7 C LIG 1 -0.097 0.340 0.597 0.00 0.00 +0.034 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.425 2.344 0.083 0.00 0.00 +0.311 C ATOM 9 O LIG 1 1.391 3.469 -0.406 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 2.495 1.558 -0.122 0.00 0.00 -0.480 OA ATOM 11 H LIG 1 2.546 0.693 0.368 0.00 0.00 +0.295 HD ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 0.755 1.928 2.459 0.00 0.00 +0.075 C BRANCH 12 15 ATOM 13 C LIG 1 3.331 -0.723 2.691 0.00 0.00 +0.143 A ATOM 14 N LIG 1 2.364 0.078 2.181 0.00 0.00 -0.234 NA ATOM 15 C LIG 1 1.885 1.070 2.968 0.00 0.00 +0.062 A ATOM 16 C LIG 1 2.384 1.272 4.251 0.00 0.00 +0.134 A ATOM 17 N LIG 1 3.361 0.509 4.785 0.00 0.00 -0.258 NA ATOM 18 C LIG 1 3.822 -0.475 3.975 0.00 0.00 +0.154 A BRANCH 13 19 ATOM 19 N LIG 1 3.881 -1.773 1.929 0.00 0.00 -0.282 N ATOM 20 H LIG 1 4.096 -2.574 2.508 0.00 0.00 +0.155 HD BRANCH 19 26 ATOM 21 C LIG 1 4.005 -3.961 -2.504 0.00 0.00 +0.065 C ATOM 22 C LIG 1 3.852 -3.050 -1.350 0.00 0.00 +0.035 A ATOM 23 N LIG 1 3.431 -1.758 -1.482 0.00 0.00 -0.280 N ATOM 24 H LIG 1 3.187 -1.259 -2.332 0.00 0.00 +0.189 HD ATOM 25 N LIG 1 3.335 -1.105 -0.316 0.00 0.00 -0.158 NA ATOM 26 C LIG 1 3.747 -1.982 0.601 0.00 0.00 +0.146 A ATOM 27 C LIG 1 4.079 -3.220 -0.002 0.00 0.00 +0.068 A ENDBRANCH 19 26 ENDBRANCH 13 19 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 5 28 ATOM 28 C LIG 1 -3.326 1.263 -1.150 0.00 0.00 +0.122 C BRANCH 28 29 ATOM 29 C LIG 1 -3.705 0.091 -2.029 0.00 0.00 +0.003 A ATOM 30 C LIG 1 -4.683 -0.819 -1.609 0.00 0.00 +0.146 A ATOM 31 F LIG 1 -5.296 -0.628 -0.429 0.00 0.00 -0.204 F ATOM 32 C LIG 1 -5.037 -1.907 -2.407 0.00 0.00 +0.076 A ATOM 33 CL LIG 1 -6.244 -3.021 -1.888 0.00 0.00 -0.081 Cl ATOM 34 C LIG 1 -4.417 -2.097 -3.642 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -3.443 -1.197 -4.076 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.089 -0.108 -3.275 0.00 0.00 +0.008 A ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 8