REMARK Name = BDB058131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.419 -0.493 0.843 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.474 -1.267 1.587 0.00 0.00 +0.015 A ATOM 3 C LIG 1 1.852 -1.145 1.379 0.00 0.00 +0.024 A ATOM 4 C LIG 1 2.374 -0.245 0.435 0.00 0.00 +0.034 A ATOM 5 C LIG 1 1.465 0.534 -0.288 0.00 0.00 +0.024 A ATOM 6 C LIG 1 0.082 0.420 -0.087 0.00 0.00 +0.015 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -2.722 -0.384 0.039 0.00 0.00 -0.308 N ATOM 8 H LIG 1 -2.335 -0.167 -0.870 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -1.877 -0.654 1.097 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -2.275 -1.034 2.193 0.00 0.00 -0.270 OA BRANCH 7 18 ATOM 11 C LIG 1 -7.071 -0.309 -2.330 0.00 0.00 +0.030 C ATOM 12 C LIG 1 -6.369 -0.838 -1.058 0.00 0.00 +0.043 C ATOM 13 N LIG 1 -6.964 -0.141 0.121 0.00 0.00 -0.180 NA ATOM 14 C LIG 1 -6.210 1.033 0.641 0.00 0.00 +0.043 C ATOM 15 C LIG 1 -6.916 1.573 1.913 0.00 0.00 +0.030 C ATOM 16 C LIG 1 -6.250 2.212 -0.361 0.00 0.00 +0.030 C ATOM 17 C LIG 1 -4.739 0.682 0.983 0.00 0.00 +0.046 C ATOM 18 C LIG 1 -4.170 -0.498 0.173 0.00 0.00 +0.077 C ATOM 19 C LIG 1 -4.840 -0.624 -1.191 0.00 0.00 +0.046 C ATOM 20 C LIG 1 -6.658 -2.365 -1.042 0.00 0.00 +0.030 C BRANCH 13 21 ATOM 21 O LIG 1 -7.107 -1.125 1.194 0.00 0.00 -0.311 OA ATOM 22 H LIG 1 -6.362 -1.006 1.810 0.00 0.00 +0.237 HD ENDBRANCH 13 21 ENDBRANCH 7 18 ENDBRANCH 1 9 BRANCH 4 23 ATOM 23 N LIG 1 3.761 -0.178 0.275 0.00 0.00 -0.284 N ATOM 24 H LIG 1 4.321 -0.774 0.868 0.00 0.00 +0.155 HD BRANCH 23 25 ATOM 25 C LIG 1 4.609 0.542 -0.561 0.00 0.00 +0.221 A ATOM 26 N LIG 1 5.919 0.307 -0.368 0.00 0.00 -0.196 NA ATOM 27 C LIG 1 6.817 0.950 -1.145 0.00 0.00 +0.164 A ATOM 28 C LIG 1 6.402 1.845 -2.114 0.00 0.00 +0.181 A ATOM 29 F LIG 1 7.271 2.493 -2.902 0.00 0.00 -0.200 F ATOM 30 C LIG 1 5.052 2.033 -2.246 0.00 0.00 +0.156 A ATOM 31 N LIG 1 4.142 1.394 -1.487 0.00 0.00 -0.220 NA BRANCH 27 32 ATOM 32 N LIG 1 8.209 0.758 -0.966 0.00 0.00 -0.296 N ATOM 33 H LIG 1 8.688 0.739 -1.865 0.00 0.00 +0.154 HD BRANCH 32 34 ATOM 34 C LIG 1 8.892 -0.019 0.000 0.00 0.00 +0.051 A ATOM 35 C LIG 1 10.151 -0.578 -0.301 0.00 0.00 +0.062 A ATOM 36 CL LIG 1 10.849 -0.376 -1.873 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 10.865 -1.318 0.646 0.00 0.00 +0.022 A ATOM 38 C LIG 1 10.339 -1.501 1.923 0.00 0.00 +0.002 A ATOM 39 C LIG 1 9.107 -0.938 2.249 0.00 0.00 +0.002 A ATOM 40 C LIG 1 8.396 -0.199 1.298 0.00 0.00 +0.025 A ENDBRANCH 32 34 ENDBRANCH 27 32 ENDBRANCH 23 25 ENDBRANCH 4 23 TORSDOF 7