REMARK Name = BDB039458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.187 0.001 -0.315 0.00 0.00 +0.074 A ATOM 2 N LIG 1 -1.511 1.278 0.019 0.00 0.00 -0.227 NA ATOM 3 C LIG 1 -2.816 1.562 -0.141 0.00 0.00 +0.162 A ATOM 4 C LIG 1 -3.824 0.722 -0.599 0.00 0.00 +0.112 A ATOM 5 N LIG 1 -5.037 1.376 -0.610 0.00 0.00 -0.234 NA ATOM 6 C LIG 1 -4.781 2.582 -0.150 0.00 0.00 +0.201 A ATOM 7 C LIG 1 -3.480 -0.589 -0.955 0.00 0.00 -0.002 A ATOM 8 N LIG 1 -3.449 2.748 0.105 0.00 0.00 -0.309 N ATOM 9 C LIG 1 -2.118 -0.925 -0.807 0.00 0.00 +0.035 A ENDROOT BRANCH 1 16 ATOM 10 N LIG 1 4.874 0.154 -0.101 0.00 0.00 -0.282 N ATOM 11 C LIG 1 4.386 -1.067 0.330 0.00 0.00 +0.248 C ATOM 12 O LIG 1 5.004 -2.021 0.756 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 2.924 -1.002 0.222 0.00 0.00 +0.042 A ATOM 14 C LIG 1 2.578 0.278 -0.195 0.00 0.00 -0.017 A ATOM 15 C LIG 1 1.246 0.618 -0.373 0.00 0.00 +0.016 A ATOM 16 C LIG 1 0.241 -0.347 -0.131 0.00 0.00 +0.001 A ATOM 17 C LIG 1 0.639 -1.639 0.305 0.00 0.00 +0.011 A ATOM 18 C LIG 1 1.986 -1.977 0.484 0.00 0.00 +0.014 A ATOM 19 C LIG 1 3.805 1.108 -0.361 0.00 0.00 +0.144 C BRANCH 10 26 ATOM 20 O LIG 1 9.121 -1.834 1.814 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 8.278 -1.145 1.243 0.00 0.00 +0.219 C ATOM 22 N LIG 1 7.683 -0.096 1.893 0.00 0.00 -0.255 N ATOM 23 H LIG 1 7.935 0.007 2.866 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 6.687 0.732 1.444 0.00 0.00 +0.240 C ATOM 25 O LIG 1 6.137 1.524 2.210 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 6.265 0.587 -0.018 0.00 0.00 +0.163 C ATOM 27 C LIG 1 7.256 -0.209 -0.863 0.00 0.00 +0.041 C ATOM 28 C LIG 1 7.838 -1.427 -0.171 0.00 0.00 +0.098 C ENDBRANCH 10 26 ENDBRANCH 1 16 BRANCH 8 29 ATOM 29 C LIG 1 -2.837 3.955 0.686 0.00 0.00 +0.132 C ATOM 30 C LIG 1 -3.334 5.268 0.020 0.00 0.00 +0.192 C ATOM 31 S LIG 1 -1.724 5.967 0.254 0.00 0.00 -0.027 S ATOM 32 O LIG 1 -1.572 6.509 1.587 0.00 0.00 -0.174 OA ATOM 33 O LIG 1 -1.262 6.642 -0.938 0.00 0.00 -0.174 OA ATOM 34 C LIG 1 -1.386 4.231 0.201 0.00 0.00 +0.192 C ENDBRANCH 8 29 BRANCH 7 35 ATOM 35 C LIG 1 -4.474 -1.594 -1.479 0.00 0.00 +0.121 C BRANCH 35 36 ATOM 36 N LIG 1 -4.461 -2.850 -0.720 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 -5.298 -3.872 -1.352 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -5.458 -4.912 -0.254 0.00 0.00 +0.017 C ATOM 39 C LIG 1 -5.290 -4.140 1.050 0.00 0.00 +0.017 C ATOM 40 C LIG 1 -5.019 -2.702 0.629 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 7 35 TORSDOF 5