REMARK Name = BDB053010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.089 -0.384 -1.068 0.00 0.00 +0.141 A ATOM 2 N LIG 1 1.720 -0.267 -0.974 0.00 0.00 -0.335 N ATOM 3 H LIG 1 1.194 0.078 -0.187 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 1.155 -0.697 -2.145 0.00 0.00 +0.108 A ATOM 5 C LIG 1 2.239 -1.065 -2.921 0.00 0.00 +0.180 A ATOM 6 N LIG 1 2.121 -1.551 -4.173 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 0.841 -1.646 -4.600 0.00 0.00 +0.130 A ATOM 8 C LIG 1 -0.302 -1.293 -3.874 0.00 0.00 +0.059 A ATOM 9 BR LIG 1 -1.975 -1.537 -4.738 0.00 0.00 -0.047 Br ATOM 10 C LIG 1 -0.175 -0.784 -2.568 0.00 0.00 +0.073 A ATOM 11 N LIG 1 3.415 -0.870 -2.255 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 5.928 0.659 1.984 0.00 0.00 +0.120 A ATOM 13 C LIG 1 6.350 0.167 0.751 0.00 0.00 +0.046 A ATOM 14 C LIG 1 5.408 -0.167 -0.230 0.00 0.00 +0.015 A ATOM 15 C LIG 1 4.031 -0.018 -0.004 0.00 0.00 +0.018 A ATOM 16 C LIG 1 3.619 0.477 1.240 0.00 0.00 +0.015 A ATOM 17 C LIG 1 4.561 0.811 2.221 0.00 0.00 +0.046 A BRANCH 12 19 ATOM 18 C LIG 1 8.136 0.880 2.832 0.00 0.00 +0.277 C ATOM 19 O LIG 1 6.734 1.023 3.026 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 1 15 BRANCH 10 20 ATOM 20 N LIG 1 -1.175 -0.386 -1.695 0.00 0.00 -0.325 N ATOM 21 C LIG 1 -1.955 0.812 -2.076 0.00 0.00 +0.120 C ATOM 22 C LIG 1 -3.479 0.609 -1.900 0.00 0.00 +0.103 C ATOM 23 N LIG 1 -3.918 0.068 -0.596 0.00 0.00 -0.295 NA ATOM 24 C LIG 1 -2.925 -0.883 -0.038 0.00 0.00 +0.103 C ATOM 25 C LIG 1 -1.955 -1.479 -1.083 0.00 0.00 +0.120 C BRANCH 23 26 ATOM 26 C LIG 1 -4.238 1.141 0.356 0.00 0.00 +0.119 C BRANCH 26 27 ATOM 27 C LIG 1 -4.914 0.641 1.613 0.00 0.00 -0.031 A ATOM 28 C LIG 1 -4.389 0.928 2.876 0.00 0.00 +0.024 A ATOM 29 C LIG 1 -5.055 0.456 3.997 0.00 0.00 +0.111 A ATOM 30 N LIG 1 -6.192 -0.270 3.946 0.00 0.00 -0.263 NA ATOM 31 C LIG 1 -6.687 -0.533 2.718 0.00 0.00 +0.111 A ATOM 32 C LIG 1 -6.097 -0.103 1.541 0.00 0.00 +0.024 A ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 10 20 TORSDOF 5