REMARK Name = BDB022348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.398 0.509 -0.976 0.00 0.00 +0.044 A ATOM 2 C LIG 1 -2.925 0.702 -0.957 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -2.088 -0.137 -1.700 0.00 0.00 +0.145 A ATOM 4 N LIG 1 -0.739 -0.003 -1.712 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 -0.198 0.997 -0.974 0.00 0.00 +0.136 A ATOM 6 C LIG 1 -0.921 1.891 -0.195 0.00 0.00 +0.052 A ATOM 7 N LIG 1 -2.652 -1.155 -2.503 0.00 0.00 -0.296 N ATOM 8 C LIG 1 -1.747 -1.990 -3.271 0.00 0.00 +0.154 C ATOM 9 C LIG 1 -4.011 -1.339 -2.601 0.00 0.00 +0.254 A ATOM 10 O LIG 1 -4.552 -2.188 -3.307 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -2.312 1.738 -0.227 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -4.870 -0.454 -1.781 0.00 0.00 +0.094 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -5.155 1.338 -0.143 0.00 0.00 -0.334 N ATOM 14 H LIG 1 -4.754 1.326 0.798 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 -7.303 1.856 -1.292 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -6.630 1.387 -0.003 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 C LIG 1 -7.206 0.112 0.613 0.00 0.00 +0.149 A ATOM 18 N LIG 1 -6.814 -0.184 1.875 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 -7.286 -1.333 2.396 0.00 0.00 +0.114 A ATOM 20 C LIG 1 -8.123 -2.188 1.720 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -8.466 -1.800 0.448 0.00 0.00 +0.114 A ATOM 22 N LIG 1 -8.029 -0.663 -0.126 0.00 0.00 -0.238 NA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 N LIG 1 -0.357 2.966 0.513 0.00 0.00 -0.297 N ATOM 24 H LIG 1 -1.018 3.447 1.115 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 0.963 3.118 1.014 0.00 0.00 +0.147 A ATOM 26 C LIG 1 1.352 4.346 1.528 0.00 0.00 +0.099 A ATOM 27 CL LIG 1 0.295 5.698 1.654 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 2.653 4.433 1.955 0.00 0.00 +0.137 A ATOM 29 N LIG 1 3.527 3.409 1.896 0.00 0.00 -0.221 NA ATOM 30 C LIG 1 3.089 2.244 1.393 0.00 0.00 +0.220 A ATOM 31 N LIG 1 1.831 2.086 0.946 0.00 0.00 -0.198 NA BRANCH 30 32 ATOM 32 N LIG 1 3.965 1.186 1.328 0.00 0.00 -0.300 N ATOM 33 C LIG 1 3.553 -0.103 0.800 0.00 0.00 +0.108 C ATOM 34 C LIG 1 4.627 -0.618 -0.155 0.00 0.00 +0.032 C ATOM 35 C LIG 1 6.018 -0.707 0.500 0.00 0.00 +0.078 C ATOM 36 C LIG 1 6.065 0.035 1.848 0.00 0.00 +0.032 C ATOM 37 C LIG 1 5.331 1.372 1.786 0.00 0.00 +0.108 C BRANCH 35 38 ATOM 38 C LIG 1 6.441 -2.171 0.667 0.00 0.00 +0.218 C ATOM 39 N LIG 1 6.714 -2.911 -0.484 0.00 0.00 -0.307 N ATOM 40 C LIG 1 7.005 -2.324 -1.785 0.00 0.00 +0.131 C ATOM 41 C LIG 1 7.150 -4.289 -0.308 0.00 0.00 +0.131 C ATOM 42 O LIG 1 6.508 -2.682 1.787 0.00 0.00 -0.275 OA ENDBRANCH 35 38 ENDBRANCH 30 32 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 7