REMARK Name = BDB039555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.811 0.564 0.328 0.00 0.00 -0.281 N ATOM 2 C LIG 1 4.704 -0.734 0.808 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.589 -1.479 1.180 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.280 -1.085 0.770 0.00 0.00 +0.045 A ATOM 5 C LIG 1 2.651 -2.248 1.201 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.265 -2.344 1.038 0.00 0.00 +0.009 A ATOM 7 C LIG 1 0.576 -1.274 0.460 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -0.876 -1.142 0.113 0.00 0.00 +0.098 C ATOM 9 C LIG 1 -1.871 -1.555 1.194 0.00 0.00 +0.274 C ATOM 10 F LIG 1 -1.621 -0.924 2.368 0.00 0.00 -0.203 F ATOM 11 F LIG 1 -1.742 -2.891 1.445 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -3.325 -1.282 0.758 0.00 0.00 +0.161 C ATOM 13 N LIG 1 -3.535 -1.298 -0.714 0.00 0.00 -0.293 NA ATOM 14 C LIG 1 -2.667 -2.295 -1.346 0.00 0.00 +0.086 C ATOM 15 C LIG 1 -1.187 -1.897 -1.205 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -0.898 0.391 -0.100 0.00 0.00 +0.246 C ATOM 17 O LIG 1 0.428 0.828 -0.497 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 1.242 -0.122 0.051 0.00 0.00 +0.130 A ATOM 19 C LIG 1 2.597 -0.019 0.191 0.00 0.00 +0.024 A ATOM 20 C LIG 1 3.539 1.061 -0.189 0.00 0.00 +0.148 C ENDROOT BRANCH 1 27 ATOM 21 O LIG 1 10.093 1.512 -0.915 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 8.915 1.369 -0.601 0.00 0.00 +0.219 C ATOM 23 N LIG 1 8.025 0.763 -1.452 0.00 0.00 -0.255 N ATOM 24 H LIG 1 8.408 0.419 -2.321 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 6.661 0.648 -1.309 0.00 0.00 +0.240 C ATOM 26 O LIG 1 5.977 0.207 -2.232 0.00 0.00 -0.273 OA ATOM 27 C LIG 1 6.071 1.216 -0.009 0.00 0.00 +0.163 C ATOM 28 C LIG 1 7.105 1.169 1.116 0.00 0.00 +0.041 C ATOM 29 C LIG 1 8.351 1.927 0.686 0.00 0.00 +0.098 C ENDBRANCH 1 27 BRANCH 13 30 ATOM 30 C LIG 1 -4.949 -1.525 -1.058 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 -5.848 -0.387 -0.618 0.00 0.00 -0.033 A ATOM 32 C LIG 1 -5.663 0.900 -1.161 0.00 0.00 +0.016 A ATOM 33 C LIG 1 -6.498 1.949 -0.742 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -7.491 1.693 0.196 0.00 0.00 +0.066 A ATOM 35 N LIG 1 -8.120 2.895 0.390 0.00 0.00 -0.277 N ATOM 36 H LIG 1 -8.899 3.092 1.008 0.00 0.00 +0.189 HD ATOM 37 N LIG 1 -7.617 3.906 -0.341 0.00 0.00 -0.181 NA ATOM 38 C LIG 1 -7.705 0.430 0.752 0.00 0.00 +0.028 A ATOM 39 C LIG 1 -6.630 3.326 -1.030 0.00 0.00 +0.142 A ATOM 40 C LIG 1 -6.863 -0.605 0.326 0.00 0.00 +0.007 A ENDBRANCH 30 31 ENDBRANCH 13 30 TORSDOF 3