REMARK Name = BDB026549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.776 1.843 -0.573 0.00 0.00 +0.076 C ATOM 2 C LIG 1 0.446 0.411 -0.077 0.00 0.00 +0.040 C ATOM 3 C LIG 1 -0.505 0.333 1.126 0.00 0.00 +0.074 C ATOM 4 C LIG 1 0.128 0.834 2.427 0.00 0.00 +0.028 C ATOM 5 N LIG 1 -1.777 1.009 0.839 0.00 0.00 -0.298 N ATOM 6 C LIG 1 -2.941 0.504 1.422 0.00 0.00 +0.220 C ATOM 7 O LIG 1 -2.903 -0.397 2.264 0.00 0.00 -0.275 OA ATOM 8 C LIG 1 -1.760 2.085 -0.148 0.00 0.00 +0.109 C ATOM 9 C LIG 1 -0.415 2.795 -0.213 0.00 0.00 +0.037 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.039 2.444 0.061 0.00 0.00 +0.311 C ATOM 11 O LIG 1 2.103 3.612 0.430 0.00 0.00 -0.250 OA BRANCH 10 12 ATOM 12 O LIG 1 3.118 1.653 0.160 0.00 0.00 -0.480 OA ATOM 13 H LIG 1 3.083 0.746 -0.251 0.00 0.00 +0.295 HD ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 1 14 ATOM 14 C LIG 1 0.959 1.908 -2.120 0.00 0.00 +0.076 C BRANCH 14 17 ATOM 15 C LIG 1 3.486 -0.771 -2.626 0.00 0.00 +0.124 A ATOM 16 N LIG 1 2.606 0.070 -2.030 0.00 0.00 -0.234 NA ATOM 17 C LIG 1 1.981 1.012 -2.779 0.00 0.00 +0.079 A ATOM 18 C LIG 1 2.231 1.154 -4.138 0.00 0.00 +0.145 A ATOM 19 F LIG 1 1.593 2.084 -4.862 0.00 0.00 -0.204 F ATOM 20 C LIG 1 3.146 0.317 -4.752 0.00 0.00 +0.043 A ATOM 21 C LIG 1 3.783 -0.656 -3.986 0.00 0.00 +0.046 A BRANCH 15 22 ATOM 22 N LIG 1 4.172 -1.748 -1.876 0.00 0.00 -0.283 N ATOM 23 H LIG 1 4.368 -2.569 -2.433 0.00 0.00 +0.155 HD BRANCH 22 29 ATOM 24 C LIG 1 5.090 -3.632 2.603 0.00 0.00 +0.065 C ATOM 25 C LIG 1 4.694 -2.810 1.439 0.00 0.00 +0.035 A ATOM 26 N LIG 1 4.170 -1.555 1.561 0.00 0.00 -0.280 N ATOM 27 H LIG 1 3.989 -1.029 2.410 0.00 0.00 +0.189 HD ATOM 28 N LIG 1 3.866 -0.985 0.386 0.00 0.00 -0.158 NA ATOM 29 C LIG 1 4.231 -1.881 -0.532 0.00 0.00 +0.146 A ATOM 30 C LIG 1 4.749 -3.047 0.083 0.00 0.00 +0.068 A ENDBRANCH 22 29 ENDBRANCH 15 22 ENDBRANCH 14 17 ENDBRANCH 1 14 BRANCH 6 31 ATOM 31 C LIG 1 -4.267 1.133 1.002 0.00 0.00 +0.134 C BRANCH 31 32 ATOM 32 C LIG 1 -5.442 0.197 1.157 0.00 0.00 -0.002 A ATOM 33 C LIG 1 -5.758 -0.702 0.131 0.00 0.00 +0.145 A ATOM 34 F LIG 1 -5.024 -0.688 -0.995 0.00 0.00 -0.204 F ATOM 35 C LIG 1 -6.821 -1.594 0.262 0.00 0.00 +0.076 A ATOM 36 CL LIG 1 -7.210 -2.691 -1.007 0.00 0.00 -0.081 Cl ATOM 37 C LIG 1 -7.583 -1.600 1.430 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -7.271 -0.717 2.466 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -6.205 0.176 2.333 0.00 0.00 +0.007 A ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 8