REMARK Name = BDB023181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.756 -2.596 2.035 0.00 0.00 +0.076 S ATOM 2 O LIG 1 -1.658 -1.550 2.469 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -0.203 -3.577 2.941 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -2.709 -2.976 0.061 0.00 0.00 +0.059 A ATOM 5 C LIG 1 -1.577 -3.491 0.725 0.00 0.00 +0.130 A ATOM 6 C LIG 1 -1.014 -4.733 0.372 0.00 0.00 +0.031 A ATOM 7 C LIG 1 -1.541 -5.462 -0.689 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -2.612 -4.945 -1.405 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -3.177 -3.717 -1.040 0.00 0.00 +0.025 A BRANCH 4 10 ATOM 10 N LIG 1 -3.296 -1.731 0.400 0.00 0.00 -0.298 N ATOM 11 H LIG 1 -2.870 -1.314 1.244 0.00 0.00 +0.154 HD BRANCH 10 16 ATOM 12 C LIG 1 -8.249 -1.414 -0.139 0.00 0.00 +0.067 C ATOM 13 C LIG 1 -6.799 -1.144 0.007 0.00 0.00 +0.062 A ATOM 14 N LIG 1 -6.371 0.095 0.245 0.00 0.00 -0.170 NA ATOM 15 N LIG 1 -5.009 0.007 0.302 0.00 0.00 -0.218 N ATOM 16 C LIG 1 -4.588 -1.331 0.190 0.00 0.00 +0.127 A ATOM 17 C LIG 1 -5.736 -2.063 -0.039 0.00 0.00 +0.068 A BRANCH 15 18 ATOM 18 C LIG 1 -4.242 1.210 0.433 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.904 2.400 0.785 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.194 3.595 0.929 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.818 3.619 0.711 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.155 2.452 0.340 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.862 1.252 0.195 0.00 0.00 +0.028 A ENDBRANCH 15 18 ENDBRANCH 10 16 ENDBRANCH 4 10 ENDBRANCH 1 5 BRANCH 1 24 ATOM 24 N LIG 1 0.480 -1.892 1.171 0.00 0.00 -0.179 N ATOM 25 H LIG 1 0.472 -2.046 0.172 0.00 0.00 +0.177 HD ATOM 26 C LIG 1 1.384 -1.000 1.768 0.00 0.00 +0.298 C ATOM 27 O LIG 1 1.356 -0.737 2.960 0.00 0.00 -0.265 OA BRANCH 26 28 ATOM 28 C LIG 1 2.329 -0.426 0.827 0.00 0.00 +0.192 A ATOM 29 O LIG 1 3.171 0.554 1.292 0.00 0.00 -0.450 OA ATOM 30 C LIG 1 3.960 0.953 0.260 0.00 0.00 +0.140 A ATOM 31 C LIG 1 3.647 0.239 -0.884 0.00 0.00 +0.056 A ATOM 32 C LIG 1 4.366 0.529 -2.049 0.00 0.00 +0.136 A ATOM 33 C LIG 1 5.365 1.507 -2.027 0.00 0.00 +0.062 A ATOM 34 C LIG 1 5.672 2.208 -0.851 0.00 0.00 +0.036 A ATOM 35 F LIG 1 4.104 -0.124 -3.190 0.00 0.00 -0.205 F ATOM 36 C LIG 1 4.947 1.935 0.324 0.00 0.00 +0.070 A ATOM 37 C LIG 1 2.599 -0.647 -0.516 0.00 0.00 +0.066 A BRANCH 34 38 ATOM 38 N LIG 1 6.678 3.200 -0.852 0.00 0.00 -0.330 N ATOM 39 C LIG 1 7.433 3.667 0.280 0.00 0.00 +0.106 C ATOM 40 C LIG 1 8.404 4.287 -0.730 0.00 0.00 +0.038 C ATOM 41 C LIG 1 7.815 3.284 -1.728 0.00 0.00 +0.106 C ENDBRANCH 34 38 ENDBRANCH 26 28 ENDBRANCH 1 24 TORSDOF 7