REMARK Name = BDB041542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.344 0.642 -1.273 0.00 0.00 -0.248 N ATOM 2 C LIG 1 -0.696 -0.443 -0.701 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -1.100 -1.304 0.060 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.686 -0.412 -1.199 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.727 -1.278 -0.914 0.00 0.00 +0.018 A ATOM 6 C LIG 1 2.967 -1.031 -1.518 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.111 0.076 -2.391 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.042 0.948 -2.672 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.825 0.678 -2.055 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.475 1.412 -2.148 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.345 2.553 -1.682 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -3.080 2.123 -1.806 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.679 1.051 -1.091 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -3.542 0.390 -0.221 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.869 0.821 -0.029 0.00 0.00 -0.030 A ATOM 16 C LIG 1 -5.238 1.934 -0.809 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 -5.939 0.071 0.990 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -7.186 0.916 1.424 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -7.961 0.357 0.321 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -7.029 -0.757 0.239 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -5.188 -0.650 2.128 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -6.018 -1.331 3.162 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -6.206 -2.688 3.271 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -5.660 -3.726 2.439 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -7.009 -2.874 4.354 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -7.287 -1.712 4.897 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -6.655 -0.744 4.156 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 N LIG 1 -4.796 3.675 -2.398 0.00 0.00 -0.329 N ATOM 29 H LIG 1 -5.682 3.442 -2.840 0.00 0.00 +0.147 HD BRANCH 28 31 ATOM 30 C LIG 1 -2.884 5.202 -2.661 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -3.857 4.258 -3.352 0.00 0.00 +0.099 C ENDBRANCH 28 31 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 2.204 2.127 -3.592 0.00 0.00 +0.418 C ATOM 33 F LIG 1 1.302 2.110 -4.613 0.00 0.00 -0.166 F ATOM 34 F LIG 1 2.013 3.312 -2.951 0.00 0.00 -0.166 F ATOM 35 F LIG 1 3.429 2.208 -4.178 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 4.146 -1.948 -1.255 0.00 0.00 +0.119 C BRANCH 36 37 ATOM 37 N LIG 1 5.321 -1.233 -0.727 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 5.101 -0.793 0.662 0.00 0.00 +0.085 C ATOM 39 C LIG 1 6.311 -0.022 1.195 0.00 0.00 +0.020 C ATOM 40 C LIG 1 7.611 -0.837 1.111 0.00 0.00 +0.001 C ATOM 41 C LIG 1 7.767 -1.349 -0.331 0.00 0.00 +0.020 C ATOM 42 C LIG 1 6.518 -2.078 -0.836 0.00 0.00 +0.085 C BRANCH 40 43 ATOM 43 C LIG 1 7.688 -2.009 2.110 0.00 0.00 +0.072 C BRANCH 43 44 ATOM 44 S LIG 1 7.581 -1.542 3.872 0.00 0.00 -0.164 S ATOM 45 C LIG 1 9.132 -0.626 4.043 0.00 0.00 +0.084 C ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 11