REMARK Name = BDB010489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.861 -0.550 0.361 0.00 0.00 +0.150 A ATOM 2 C LIG 1 0.624 -1.172 0.535 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.551 -2.411 1.163 0.00 0.00 +0.186 A ATOM 4 N LIG 1 -0.722 -2.893 1.198 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -1.454 -1.967 0.631 0.00 0.00 +0.201 A ATOM 6 N LIG 1 1.608 -3.067 1.667 0.00 0.00 -0.190 NA ATOM 7 C LIG 1 2.732 -2.366 1.502 0.00 0.00 +0.274 A ATOM 8 N LIG 1 -0.695 -0.869 0.271 0.00 0.00 -0.307 N ATOM 9 N LIG 1 2.928 -1.173 0.901 0.00 0.00 -0.195 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -2.797 -2.005 0.413 0.00 0.00 -0.289 N ATOM 11 C LIG 1 -3.200 -2.951 -0.676 0.00 0.00 +0.132 C ATOM 12 C LIG 1 -4.539 -3.680 -0.362 0.00 0.00 +0.187 C ATOM 13 O LIG 1 -5.550 -2.845 0.217 0.00 0.00 -0.376 OA ATOM 14 C LIG 1 -5.077 -2.074 1.331 0.00 0.00 +0.179 C ATOM 15 C LIG 1 -3.582 -2.232 1.644 0.00 0.00 +0.136 C BRANCH 11 16 ATOM 16 C LIG 1 -3.226 -2.198 -2.002 0.00 0.00 -0.025 A ATOM 17 C LIG 1 -4.254 -1.300 -2.327 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -4.236 -0.604 -3.538 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.188 -0.791 -4.437 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -2.154 -1.671 -4.126 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -2.171 -2.368 -2.916 0.00 0.00 +0.005 A ENDBRANCH 11 16 ENDBRANCH 5 10 BRANCH 7 22 ATOM 22 S LIG 1 4.209 -3.095 2.181 0.00 0.00 +0.040 S ATOM 23 O LIG 1 4.941 -3.696 1.074 0.00 0.00 -0.166 OA ATOM 24 O LIG 1 3.876 -3.897 3.345 0.00 0.00 -0.166 OA BRANCH 22 25 ATOM 25 C LIG 1 5.170 -1.739 2.731 0.00 0.00 +0.288 C BRANCH 25 26 ATOM 26 C LIG 1 4.506 -1.071 3.883 0.00 0.00 +0.409 C ATOM 27 F LIG 1 3.208 -0.788 3.676 0.00 0.00 -0.169 F ATOM 28 F LIG 1 5.128 0.115 4.120 0.00 0.00 -0.169 F ATOM 29 F LIG 1 4.608 -1.786 5.020 0.00 0.00 -0.169 F ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 7 22 BRANCH 1 30 ATOM 30 N LIG 1 2.031 0.645 -0.324 0.00 0.00 -0.324 N ATOM 31 H LIG 1 1.416 0.716 -1.126 0.00 0.00 +0.148 HD BRANCH 30 33 ATOM 32 C LIG 1 3.301 2.628 -0.837 0.00 0.00 +0.028 C ATOM 33 C LIG 1 3.389 1.119 -0.606 0.00 0.00 +0.072 C BRANCH 33 34 ATOM 34 C LIG 1 3.995 0.366 -1.798 0.00 0.00 +0.009 C ATOM 35 C LIG 1 5.330 0.843 -2.438 0.00 0.00 +0.005 C ATOM 36 C LIG 1 4.797 0.286 -3.776 0.00 0.00 +0.001 C ATOM 37 C LIG 1 3.374 0.501 -3.219 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 1 30 BRANCH 8 38 ATOM 38 C LIG 1 -1.247 0.384 -0.214 0.00 0.00 +0.128 C BRANCH 38 39 ATOM 39 C LIG 1 -1.856 1.278 0.886 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -2.584 2.488 0.262 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -1.710 3.738 0.234 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.278 4.175 1.646 0.00 0.00 -0.014 C ATOM 43 C LIG 1 -2.193 5.269 2.199 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -1.208 2.995 2.631 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -0.800 1.710 1.922 0.00 0.00 +0.005 C ENDBRANCH 38 39 ENDBRANCH 8 38 TORSDOF 10