REMARK Name = BDB060458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.413 2.017 2.802 0.00 0.00 +0.308 C ATOM 2 O LIG 1 -2.496 3.039 2.137 0.00 0.00 -0.251 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.250 1.679 3.699 0.00 0.00 +0.132 C BRANCH 3 4 ATOM 4 C LIG 1 0.073 1.973 3.003 0.00 0.00 +0.132 C BRANCH 4 5 ATOM 5 C LIG 1 0.338 0.996 1.880 0.00 0.00 +0.308 C ATOM 6 O LIG 1 -0.524 0.418 1.229 0.00 0.00 -0.251 OA BRANCH 5 7 ATOM 7 O LIG 1 1.676 0.863 1.693 0.00 0.00 -0.464 OA BRANCH 7 8 ATOM 8 C LIG 1 2.066 0.005 0.612 0.00 0.00 +0.241 C BRANCH 8 9 ATOM 9 C LIG 1 3.582 0.139 0.300 0.00 0.00 +0.034 C ATOM 10 C LIG 1 4.387 -0.012 1.607 0.00 0.00 +0.017 C ATOM 11 C LIG 1 3.959 -1.018 -0.646 0.00 0.00 +0.017 C BRANCH 9 12 ATOM 12 C LIG 1 3.858 1.517 -0.374 0.00 0.00 +0.209 C BRANCH 12 15 ATOM 13 N LIG 1 5.725 1.305 -1.980 0.00 0.00 -0.313 N ATOM 14 H LIG 1 5.106 0.707 -2.517 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 5.337 1.756 -0.741 0.00 0.00 +0.242 C ATOM 16 O LIG 1 6.097 2.338 0.033 0.00 0.00 -0.273 OA BRANCH 13 17 ATOM 17 C LIG 1 7.099 1.391 -2.438 0.00 0.00 +0.113 C BRANCH 17 18 ATOM 18 C LIG 1 7.970 0.260 -1.905 0.00 0.00 +0.114 C BRANCH 18 22 ATOM 19 C LIG 1 9.496 -2.171 -1.286 0.00 0.00 +0.128 C ATOM 20 N LIG 1 8.333 -2.166 -2.139 0.00 0.00 -0.318 N ATOM 21 H LIG 1 8.031 -3.035 -2.565 0.00 0.00 +0.148 HD ATOM 22 C LIG 1 7.579 -1.082 -2.491 0.00 0.00 +0.214 C ATOM 23 O LIG 1 6.617 -1.236 -3.242 0.00 0.00 -0.276 OA ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 12 15 BRANCH 12 24 ATOM 24 O LIG 1 3.443 2.595 0.472 0.00 0.00 -0.382 OA ATOM 25 H LIG 1 4.242 2.876 0.964 0.00 0.00 +0.210 HD ENDBRANCH 12 24 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 O LIG 1 -3.329 1.011 2.818 0.00 0.00 -0.462 OA BRANCH 26 27 ATOM 27 C LIG 1 -4.383 1.122 1.846 0.00 0.00 +0.266 C BRANCH 27 28 ATOM 28 C LIG 1 -3.877 0.745 0.449 0.00 0.00 +0.189 C ATOM 29 C LIG 1 -3.334 -0.686 0.385 0.00 0.00 +0.179 C ATOM 30 C LIG 1 -4.500 -1.480 -0.173 0.00 0.00 +0.195 C ATOM 31 C LIG 1 -5.154 -0.452 -1.094 0.00 0.00 +0.253 C ATOM 32 O LIG 1 -4.957 0.846 -0.503 0.00 0.00 -0.345 OA BRANCH 31 33 ATOM 33 N LIG 1 -6.570 -0.655 -1.314 0.00 0.00 -0.286 N ATOM 34 C LIG 1 -7.561 -0.693 -0.371 0.00 0.00 +0.167 A ATOM 35 C LIG 1 -8.726 -0.907 -1.093 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -9.920 -0.991 -0.356 0.00 0.00 +0.147 A ATOM 37 N LIG 1 -9.859 -0.880 0.990 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 -8.653 -0.668 1.559 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -8.460 -1.017 -2.442 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 -7.447 -0.566 0.962 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -7.156 -0.856 -2.538 0.00 0.00 +0.203 A BRANCH 36 42 ATOM 42 N LIG 1 -11.161 -1.209 -0.943 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -11.093 -1.617 -1.869 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -11.819 -1.619 -0.295 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 31 33 BRANCH 30 45 ATOM 45 O LIG 1 -4.048 -2.646 -0.865 0.00 0.00 -0.385 OA ATOM 46 H LIG 1 -3.147 -2.419 -1.185 0.00 0.00 +0.210 HD ENDBRANCH 30 45 BRANCH 29 47 ATOM 47 O LIG 1 -2.246 -0.770 -0.555 0.00 0.00 -0.386 OA ATOM 48 H LIG 1 -1.492 -0.315 -0.113 0.00 0.00 +0.210 HD ENDBRANCH 29 47 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 19