REMARK Name = BDB018076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.147 -0.738 -0.188 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.245 0.295 0.111 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.528 1.494 0.119 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.139 -0.138 0.606 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -1.220 0.927 0.284 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.499 0.088 0.049 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.589 0.813 -0.703 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.730 0.890 0.100 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.891 1.508 -0.315 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.889 2.067 -1.593 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.752 1.999 -2.418 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -7.308 2.852 -2.174 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.509 0.264 1.317 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.181 0.169 2.064 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -3.588 1.365 -1.974 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.943 -1.086 -0.655 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -3.224 -0.271 1.391 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.776 -0.889 2.345 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.696 -1.447 0.026 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.288 -2.171 -0.874 0.00 0.00 +0.039 C ATOM 21 C LIG 1 1.661 -2.116 -0.228 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -1.355 2.096 1.250 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.624 3.377 0.737 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -1.749 3.538 -0.591 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -1.772 4.482 1.577 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -2.112 6.040 0.926 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.654 4.329 2.955 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -1.391 3.067 3.486 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.244 1.961 2.642 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 6.328 -0.085 -0.902 0.00 0.00 +0.033 A ATOM 31 C LIG 1 5.398 0.930 -1.135 0.00 0.00 +0.025 A ATOM 32 C LIG 1 4.030 0.722 -0.902 0.00 0.00 +0.025 A ATOM 33 C LIG 1 3.547 -0.503 -0.430 0.00 0.00 +0.036 A ATOM 34 C LIG 1 4.495 -1.513 -0.199 0.00 0.00 +0.025 A ATOM 35 C LIG 1 5.865 -1.309 -0.431 0.00 0.00 +0.025 A BRANCH 30 38 ATOM 36 C LIG 1 10.067 0.028 -1.385 0.00 0.00 +0.109 C ATOM 37 C LIG 1 8.766 -0.643 -1.021 0.00 0.00 +0.214 C ATOM 38 N LIG 1 7.683 0.206 -1.158 0.00 0.00 -0.286 N ATOM 39 H LIG 1 7.877 1.143 -1.487 0.00 0.00 +0.155 HD ATOM 40 O LIG 1 8.743 -1.820 -0.677 0.00 0.00 -0.276 OA ENDBRANCH 30 38 ENDBRANCH 1 33 BRANCH 16 41 ATOM 41 C LIG 1 -2.826 -2.163 -1.077 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -3.437 -3.007 -0.002 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -4.385 -4.116 -0.396 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -4.908 -2.912 0.329 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 16 41 TORSDOF 5