REMARK Name = BDB046271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.705 -0.712 0.144 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.577 -1.895 1.003 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 0.028 -1.666 1.833 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 1.496 -2.179 1.340 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.686 -0.051 -0.107 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -0.508 1.172 -0.831 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -0.816 1.895 -0.255 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.679 -0.943 -0.874 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.075 -0.292 -1.048 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -3.744 -0.100 0.319 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -4.675 0.918 0.358 0.00 0.00 -0.315 N ATOM 12 H LIG 1 -4.728 1.542 -0.437 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -3.474 -0.790 1.297 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -5.303 1.342 1.598 0.00 0.00 +0.110 C BRANCH 14 15 ATOM 15 C LIG 1 -6.723 0.769 1.845 0.00 0.00 -0.015 C ATOM 16 C LIG 1 -7.206 1.282 3.219 0.00 0.00 +0.013 C ATOM 17 C LIG 1 -6.672 -0.772 1.930 0.00 0.00 +0.013 C BRANCH 15 18 ATOM 18 C LIG 1 -7.740 1.146 0.726 0.00 0.00 +0.044 C BRANCH 18 19 ATOM 19 C LIG 1 -7.911 2.611 0.417 0.00 0.00 -0.029 A ATOM 20 C LIG 1 -7.256 3.200 -0.662 0.00 0.00 +0.114 A ATOM 21 N LIG 1 -7.342 4.508 -0.987 0.00 0.00 -0.263 NA ATOM 22 C LIG 1 -8.145 5.271 -0.216 0.00 0.00 +0.111 A ATOM 23 C LIG 1 -8.863 4.784 0.863 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -8.743 3.433 1.179 0.00 0.00 +0.006 A ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 25 ATOM 25 C LIG 1 -3.946 -1.114 -2.041 0.00 0.00 -0.005 C ATOM 26 C LIG 1 -4.346 -2.496 -1.515 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -5.193 -0.357 -2.506 0.00 0.00 +0.008 C ENDBRANCH 9 25 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 28 ATOM 28 C LIG 1 1.457 -1.047 -1.170 0.00 0.00 +0.025 C BRANCH 28 29 ATOM 29 C LIG 1 2.925 -1.535 -0.951 0.00 0.00 -0.003 C BRANCH 29 30 ATOM 30 C LIG 1 2.998 -3.095 -1.035 0.00 0.00 -0.014 C ATOM 31 C LIG 1 2.959 -3.652 -2.461 0.00 0.00 +0.007 C ATOM 32 C LIG 1 4.200 -3.676 -0.282 0.00 0.00 +0.007 C ENDBRANCH 29 30 BRANCH 29 33 ATOM 33 C LIG 1 3.858 -0.776 -1.936 0.00 0.00 +0.039 C BRANCH 33 38 ATOM 34 C LIG 1 7.245 -0.524 -0.181 0.00 0.00 +0.162 A ATOM 35 C LIG 1 8.094 -1.123 -1.133 0.00 0.00 +0.162 A ATOM 36 C LIG 1 7.564 -1.570 -2.346 0.00 0.00 +0.049 A ATOM 37 C LIG 1 6.198 -1.452 -2.608 0.00 0.00 +0.007 A ATOM 38 C LIG 1 5.338 -0.893 -1.659 0.00 0.00 -0.043 A ATOM 39 C LIG 1 5.877 -0.414 -0.454 0.00 0.00 +0.053 A BRANCH 35 40 ATOM 40 O LIG 1 9.424 -1.202 -0.795 0.00 0.00 -0.491 OA ATOM 41 C LIG 1 10.257 -2.006 -1.620 0.00 0.00 +0.277 C ENDBRANCH 35 40 BRANCH 34 42 ATOM 42 O LIG 1 7.851 -0.091 0.971 0.00 0.00 -0.488 OA BRANCH 42 43 ATOM 43 C LIG 1 7.086 0.606 1.954 0.00 0.00 +0.231 C BRANCH 43 44 ATOM 44 C LIG 1 6.953 2.085 1.594 0.00 0.00 +0.069 C BRANCH 44 45 ATOM 45 C LIG 1 6.242 2.870 2.687 0.00 0.00 +0.163 C BRANCH 45 47 ATOM 46 C LIG 1 4.198 3.076 3.840 0.00 0.00 +0.193 C ATOM 47 O LIG 1 4.906 2.383 2.822 0.00 0.00 -0.383 OA ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 33 38 ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 22