REMARK Name = BDB052492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.083 0.777 3.112 0.00 0.00 +0.073 A ATOM 2 C LIG 1 -0.297 0.557 3.069 0.00 0.00 +0.108 A ATOM 3 C LIG 1 -1.143 0.737 4.147 0.00 0.00 +0.180 A ATOM 4 N LIG 1 -2.437 0.449 3.818 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -2.420 0.088 2.544 0.00 0.00 +0.141 A ATOM 6 N LIG 1 -0.719 1.145 5.361 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 0.615 1.364 5.423 0.00 0.00 +0.130 A ATOM 8 N LIG 1 -1.131 0.145 2.063 0.00 0.00 -0.335 N ATOM 9 H LIG 1 -0.824 -0.073 1.129 0.00 0.00 +0.167 HD ATOM 10 C LIG 1 1.530 1.203 4.377 0.00 0.00 +0.059 A ATOM 11 BR LIG 1 3.349 1.587 4.763 0.00 0.00 -0.047 Br ENDROOT BRANCH 1 15 ATOM 12 N LIG 1 4.174 0.538 0.117 0.00 0.00 -0.294 NA ATOM 13 C LIG 1 2.971 1.382 -0.053 0.00 0.00 +0.103 C ATOM 14 C LIG 1 2.288 1.785 1.272 0.00 0.00 +0.120 C ATOM 15 N LIG 1 1.824 0.564 1.960 0.00 0.00 -0.325 N ATOM 16 C LIG 1 2.792 -0.554 1.986 0.00 0.00 +0.120 C ATOM 17 C LIG 1 4.178 -0.160 1.419 0.00 0.00 +0.103 C BRANCH 12 18 ATOM 18 C LIG 1 4.347 -0.354 -1.038 0.00 0.00 +0.143 C BRANCH 18 22 ATOM 19 C LIG 1 7.839 -0.768 -1.602 0.00 0.00 +0.198 A ATOM 20 O LIG 1 7.623 -2.033 -1.127 0.00 0.00 -0.447 OA ATOM 21 C LIG 1 6.292 -2.058 -0.848 0.00 0.00 +0.221 A ATOM 22 C LIG 1 5.760 -0.825 -1.151 0.00 0.00 +0.093 A ATOM 23 N LIG 1 6.759 -0.015 -1.652 0.00 0.00 -0.217 NA BRANCH 19 25 ATOM 24 C LIG 1 9.771 0.720 -1.142 0.00 0.00 +0.017 C ATOM 25 C LIG 1 9.239 -0.431 -1.993 0.00 0.00 +0.069 C ATOM 26 C LIG 1 9.312 -0.085 -3.479 0.00 0.00 +0.017 C ENDBRANCH 19 25 ENDBRANCH 18 22 ENDBRANCH 12 18 ENDBRANCH 1 15 BRANCH 5 27 ATOM 27 C LIG 1 -3.588 -0.311 1.750 0.00 0.00 +0.017 A ATOM 28 C LIG 1 -3.492 -0.728 0.415 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -4.636 -1.098 -0.302 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -5.902 -1.057 0.296 0.00 0.00 -0.033 A ATOM 31 C LIG 1 -6.003 -0.645 1.629 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -4.859 -0.278 2.344 0.00 0.00 +0.012 A BRANCH 30 33 ATOM 33 C LIG 1 -7.136 -1.464 -0.484 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -7.353 -0.651 -1.692 0.00 0.00 -0.294 NA ATOM 35 C LIG 1 -7.625 0.765 -1.350 0.00 0.00 +0.113 C ATOM 36 C LIG 1 -8.412 1.481 -2.458 0.00 0.00 +0.175 C ATOM 37 O LIG 1 -9.718 0.920 -2.658 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -9.784 -0.477 -2.344 0.00 0.00 +0.175 C ATOM 39 C LIG 1 -8.441 -1.201 -2.529 0.00 0.00 +0.113 C ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 5 27 TORSDOF 7