REMARK Name = BDB051076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.319 -2.602 -0.760 0.00 0.00 -0.304 N ATOM 2 H LIG 1 -2.301 -3.542 -0.390 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.141 -2.006 -1.155 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.119 -0.846 -1.569 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.109 -2.913 -1.181 0.00 0.00 +0.162 C ATOM 6 N LIG 1 1.376 -2.225 -0.932 0.00 0.00 -0.289 N ATOM 7 C LIG 1 1.415 -1.354 0.171 0.00 0.00 +0.233 C ATOM 8 O LIG 1 0.570 -1.361 1.067 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 2.391 -3.264 -0.883 0.00 0.00 +0.108 C ATOM 10 C LIG 1 1.681 -4.473 -0.258 0.00 0.00 +0.021 C ATOM 11 C LIG 1 0.183 -4.134 -0.275 0.00 0.00 +0.033 C BRANCH 7 12 ATOM 12 C LIG 1 2.602 -0.369 0.161 0.00 0.00 +0.142 C BRANCH 12 13 ATOM 13 N LIG 1 3.373 -0.552 1.413 0.00 0.00 -0.320 NA ATOM 14 H LIG 1 4.043 0.216 1.484 0.00 0.00 +0.119 HD ATOM 15 H LIG 1 2.724 -0.409 2.191 0.00 0.00 +0.119 HD ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C LIG 1 2.023 1.050 -0.003 0.00 0.00 +0.063 C BRANCH 16 17 ATOM 17 C LIG 1 3.070 2.137 -0.092 0.00 0.00 -0.045 A ATOM 18 C LIG 1 3.979 2.177 -1.159 0.00 0.00 +0.004 A ATOM 19 C LIG 1 4.946 3.181 -1.227 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.010 4.159 -0.236 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.104 4.136 0.822 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.136 3.133 0.892 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 7 12 ENDBRANCH 3 5 BRANCH 1 23 ATOM 23 C LIG 1 -3.579 -1.870 -0.698 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 C LIG 1 -3.981 -1.314 -2.084 0.00 0.00 +0.168 C ATOM 25 O LIG 1 -4.167 -2.111 -3.014 0.00 0.00 -0.294 OA BRANCH 24 26 ATOM 26 C LIG 1 -4.039 0.187 -2.277 0.00 0.00 +0.184 C ATOM 27 CL LIG 1 -5.111 0.609 -3.635 0.00 0.00 -0.117 Cl ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 -3.775 -0.995 0.551 0.00 0.00 +0.032 C BRANCH 28 29 ATOM 29 C LIG 1 -2.708 0.062 0.844 0.00 0.00 +0.023 C BRANCH 29 30 ATOM 30 C LIG 1 -3.066 0.885 2.083 0.00 0.00 +0.115 C BRANCH 30 31 ATOM 31 N LIG 1 -2.017 1.841 2.393 0.00 0.00 -0.356 N ATOM 32 H LIG 1 -1.141 1.380 2.633 0.00 0.00 +0.162 HD BRANCH 31 35 ATOM 33 N LIG 1 -0.522 3.296 1.473 0.00 0.00 -0.269 NA ATOM 34 H LIG 1 -0.492 4.121 0.873 0.00 0.00 +0.190 HD ATOM 35 C LIG 1 -1.740 2.936 1.655 0.00 0.00 +0.188 C BRANCH 35 36 ATOM 36 N LIG 1 -2.800 3.605 1.167 0.00 0.00 -0.370 N ATOM 37 H LIG 1 -2.589 4.540 0.843 0.00 0.00 +0.159 HD ATOM 38 H LIG 1 -3.571 3.621 1.823 0.00 0.00 +0.159 HD ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 1 23 TORSDOF 14