REMARK Name = BDB042406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.116 -0.907 -0.359 0.00 0.00 +0.051 A ATOM 2 C LIG 1 1.566 0.286 0.179 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.177 0.464 0.203 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.675 -0.501 -0.356 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -0.129 -1.660 -0.921 0.00 0.00 +0.030 A ATOM 6 C LIG 1 1.256 -1.861 -0.915 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 7.487 -2.647 -0.184 0.00 0.00 +0.105 C ATOM 8 N LIG 1 6.246 -1.896 -0.052 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 5.715 -1.473 -1.367 0.00 0.00 +0.103 C ATOM 10 C LIG 1 4.172 -1.551 -1.524 0.00 0.00 +0.120 C ATOM 11 N LIG 1 3.516 -1.084 -0.294 0.00 0.00 -0.326 N ATOM 12 C LIG 1 3.934 -1.809 0.933 0.00 0.00 +0.120 C ATOM 13 C LIG 1 5.236 -2.627 0.726 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 -2.078 -0.290 -0.336 0.00 0.00 -0.219 N ATOM 15 N LIG 1 -2.634 0.816 0.218 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 -3.949 0.742 0.082 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 -4.257 -0.436 -0.544 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -3.076 -1.096 -0.825 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 -5.598 -0.901 -0.903 0.00 0.00 +0.268 C ATOM 20 N LIG 1 -6.714 -0.237 -0.397 0.00 0.00 -0.292 N ATOM 21 C LIG 1 -6.702 0.794 0.647 0.00 0.00 +0.136 C ATOM 22 C LIG 1 -8.071 0.925 1.325 0.00 0.00 +0.179 C ATOM 23 O LIG 1 -9.141 1.205 0.414 0.00 0.00 -0.377 OA ATOM 24 C LIG 1 -8.973 0.617 -0.883 0.00 0.00 +0.179 C ATOM 25 C LIG 1 -8.040 -0.597 -0.900 0.00 0.00 +0.136 C ATOM 26 O LIG 1 -5.727 -1.869 -1.654 0.00 0.00 -0.268 OA ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 27 ATOM 27 N LIG 1 2.471 1.223 0.748 0.00 0.00 -0.296 N ATOM 28 H LIG 1 3.412 0.945 0.447 0.00 0.00 +0.154 HD BRANCH 27 29 ATOM 29 C LIG 1 2.386 2.641 0.743 0.00 0.00 +0.148 A ATOM 30 C LIG 1 3.415 3.341 1.385 0.00 0.00 +0.102 A ATOM 31 C LIG 1 3.315 4.720 1.256 0.00 0.00 +0.155 A ATOM 32 CL LIG 1 4.531 5.764 1.897 0.00 0.00 -0.060 Cl ATOM 33 N LIG 1 2.298 5.386 0.682 0.00 0.00 -0.222 NA ATOM 34 C LIG 1 1.347 4.606 0.170 0.00 0.00 +0.225 A ATOM 35 N LIG 1 1.340 3.267 0.169 0.00 0.00 -0.219 NA BRANCH 30 36 ATOM 36 N LIG 1 4.555 2.677 1.901 0.00 0.00 -0.353 N ATOM 37 H LIG 1 4.317 1.758 2.272 0.00 0.00 +0.143 HD ATOM 38 H LIG 1 5.069 3.246 2.571 0.00 0.00 +0.143 HD ENDBRANCH 30 36 ENDBRANCH 27 29 ENDBRANCH 2 27 TORSDOF 6