REMARK Name = BDB041328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.299 1.705 0.838 0.00 0.00 +0.026 A ATOM 2 C LIG 1 -0.278 0.600 0.177 0.00 0.00 +0.002 A ATOM 3 C LIG 1 0.364 -0.654 0.278 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -0.228 -1.726 -0.407 0.00 0.00 +0.126 A ATOM 5 N LIG 1 -1.370 -1.663 -1.130 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -1.962 -0.457 -1.200 0.00 0.00 +0.215 A ATOM 7 C LIG 1 1.558 -0.762 1.032 0.00 0.00 +0.128 A ATOM 8 N LIG 1 2.105 0.303 1.647 0.00 0.00 -0.239 NA ATOM 9 C LIG 1 -1.459 0.680 -0.592 0.00 0.00 +0.076 A ATOM 10 C LIG 1 1.483 1.496 1.535 0.00 0.00 +0.123 A ENDROOT BRANCH 1 16 ATOM 11 C LIG 1 -0.847 6.590 0.037 0.00 0.00 +0.067 C ATOM 12 C LIG 1 -0.807 5.181 0.494 0.00 0.00 +0.061 A ATOM 13 N LIG 1 -1.730 4.721 1.345 0.00 0.00 -0.176 NA ATOM 14 N LIG 1 -1.390 3.433 1.541 0.00 0.00 -0.266 N ATOM 15 C LIG 1 -2.193 2.633 2.438 0.00 0.00 +0.173 C ATOM 16 C LIG 1 -0.285 3.043 0.822 0.00 0.00 +0.071 A ATOM 17 C LIG 1 0.120 4.176 0.144 0.00 0.00 +0.052 A ENDBRANCH 1 16 BRANCH 7 18 ATOM 18 N LIG 1 2.187 -2.019 1.154 0.00 0.00 -0.324 N ATOM 19 H LIG 1 1.539 -2.641 1.629 0.00 0.00 +0.148 HD BRANCH 18 20 ATOM 20 C LIG 1 3.485 -2.025 1.835 0.00 0.00 +0.141 C BRANCH 20 21 ATOM 21 C LIG 1 4.603 -1.492 0.978 0.00 0.00 +0.012 A ATOM 22 C LIG 1 4.834 -1.898 -0.335 0.00 0.00 +0.005 A ATOM 23 C LIG 1 4.132 -2.901 -1.173 0.00 0.00 +0.080 C ATOM 24 C LIG 1 4.752 -2.571 -2.530 0.00 0.00 +0.234 C ATOM 25 O LIG 1 6.027 -1.924 -2.321 0.00 0.00 -0.491 OA ATOM 26 C LIG 1 5.920 -1.408 -1.054 0.00 0.00 +0.124 A ATOM 27 C LIG 1 6.820 -0.509 -0.519 0.00 0.00 +0.049 A ATOM 28 C LIG 1 6.610 -0.089 0.792 0.00 0.00 +0.042 A ATOM 29 C LIG 1 5.520 -0.581 1.524 0.00 0.00 +0.129 A ATOM 30 F LIG 1 5.384 -0.179 2.797 0.00 0.00 -0.205 F ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 7 18 BRANCH 6 31 ATOM 31 O LIG 1 -3.119 -0.294 -1.929 0.00 0.00 -0.475 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.749 -1.511 -2.337 0.00 0.00 +0.246 C BRANCH 32 33 ATOM 33 C LIG 1 -4.522 -2.198 -1.191 0.00 0.00 +0.125 C BRANCH 33 34 ATOM 34 N LIG 1 -5.520 -1.352 -0.497 0.00 0.00 -0.305 NA ATOM 35 C LIG 1 -6.080 -2.075 0.646 0.00 0.00 +0.104 C ATOM 36 C LIG 1 -6.594 -0.918 -1.390 0.00 0.00 +0.104 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 8