REMARK Name = BDB027275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.900 -1.251 -0.856 0.00 0.00 +0.071 A ATOM 2 N LIG 1 2.195 -2.089 -0.066 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.913 -1.756 0.222 0.00 0.00 +0.134 A ATOM 4 C LIG 1 0.252 -0.609 -0.222 0.00 0.00 +0.053 A ATOM 5 C LIG 1 1.006 0.266 -1.023 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.337 -0.072 -1.342 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.968 -2.469 -1.671 0.00 0.00 +0.155 A ATOM 8 C LIG 1 6.347 -2.767 -0.457 0.00 0.00 +0.165 A ATOM 9 F LIG 1 7.015 -3.441 0.492 0.00 0.00 -0.202 F ATOM 10 C LIG 1 5.035 -2.377 -0.195 0.00 0.00 +0.052 A ATOM 11 C LIG 1 4.289 -1.662 -1.145 0.00 0.00 +0.003 A ATOM 12 C LIG 1 4.919 -1.374 -2.371 0.00 0.00 +0.014 A ATOM 13 C LIG 1 6.241 -1.769 -2.632 0.00 0.00 +0.049 A BRANCH 7 15 ATOM 14 C LIG 1 8.910 -2.637 -3.040 0.00 0.00 +0.277 C ATOM 15 O LIG 1 8.258 -2.904 -1.806 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 -1.071 -0.326 0.100 0.00 0.00 -0.327 N ATOM 17 C LIG 1 -1.474 -0.348 1.524 0.00 0.00 +0.129 C ATOM 18 C LIG 1 -2.746 -1.222 1.815 0.00 0.00 +0.059 C ATOM 19 C LIG 1 -2.776 -2.404 0.829 0.00 0.00 +0.027 C ATOM 20 C LIG 1 -2.755 -1.986 -0.641 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -2.071 -0.649 -0.913 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 -2.663 -1.815 3.180 0.00 0.00 -0.321 NA ATOM 23 H LIG 1 -2.832 -1.052 3.845 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 -1.720 -2.152 3.365 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 -4.032 -0.313 1.768 0.00 0.00 +0.136 C ATOM 26 C LIG 1 -5.344 -1.081 1.950 0.00 0.00 +0.040 C BRANCH 25 27 ATOM 27 O LIG 1 -3.907 0.659 2.832 0.00 0.00 -0.378 OA ATOM 28 C LIG 1 -4.624 1.863 2.588 0.00 0.00 +0.194 C ENDBRANCH 25 27 ENDBRANCH 18 25 ENDBRANCH 4 16 BRANCH 5 29 ATOM 29 C LIG 1 0.440 1.564 -1.556 0.00 0.00 +0.161 C BRANCH 29 30 ATOM 30 N LIG 1 -0.048 2.460 -0.522 0.00 0.00 -0.310 N ATOM 31 C LIG 1 -1.247 3.119 -0.542 0.00 0.00 +0.166 A ATOM 32 C LIG 1 -1.264 3.857 0.631 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -2.415 4.624 0.876 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -3.405 4.619 -0.046 0.00 0.00 -0.219 NA ATOM 35 C LIG 1 -3.246 3.858 -1.151 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -0.087 3.693 1.335 0.00 0.00 -0.231 NA ATOM 37 N LIG 1 -2.204 3.071 -1.485 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 0.619 2.848 0.611 0.00 0.00 +0.202 A BRANCH 33 39 ATOM 39 N LIG 1 -2.583 5.402 2.015 0.00 0.00 -0.341 N ATOM 40 H LIG 1 -1.707 5.619 2.480 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 -3.233 6.162 1.865 0.00 0.00 +0.144 HD ENDBRANCH 33 39 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 9