REMARK Name = BDB040158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.175 -0.854 -1.308 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.560 -0.400 -0.209 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.250 0.322 0.721 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.908 -0.971 -0.331 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.988 -0.817 0.519 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.179 -1.483 0.197 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.240 -2.271 -0.977 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -3.132 -2.413 -1.836 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -1.962 -1.745 -1.485 0.00 0.00 -0.009 A ATOM 10 C LIG 1 -0.642 -1.686 -2.182 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.714 0.475 -0.945 0.00 0.00 -0.039 A ATOM 12 C LIG 1 2.348 0.161 -0.709 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.540 -0.571 -1.596 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.128 -1.025 -2.779 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.464 -0.750 -3.057 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.236 -0.014 -2.156 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.573 1.342 0.153 0.00 0.00 +0.013 C ATOM 18 C LIG 1 4.538 0.815 1.634 0.00 0.00 +0.087 C ATOM 19 C LIG 1 4.356 2.267 2.116 0.00 0.00 +0.251 C ATOM 20 F LIG 1 3.482 2.448 3.130 0.00 0.00 -0.206 F ATOM 21 F LIG 1 5.496 2.904 2.473 0.00 0.00 -0.206 F ATOM 22 C LIG 1 3.831 2.616 0.707 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 5.986 1.748 -0.347 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 9.041 2.136 -0.557 0.00 0.00 +0.151 C ATOM 25 N LIG 1 8.362 0.875 -0.428 0.00 0.00 -0.320 N ATOM 26 C LIG 1 7.010 0.662 -0.330 0.00 0.00 +0.134 A ATOM 27 N LIG 1 6.805 -0.636 -0.227 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 8.023 -1.271 -0.260 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 8.948 -0.350 -0.378 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 -3.219 -3.294 -3.052 0.00 0.00 +0.372 C ATOM 31 F LIG 1 -2.330 -2.953 -4.027 0.00 0.00 -0.204 F ATOM 32 F LIG 1 -4.445 -3.258 -3.644 0.00 0.00 -0.204 F ENDBRANCH 8 30 BRANCH 6 33 ATOM 33 C LIG 1 -5.396 -1.325 1.082 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 N LIG 1 -6.057 -0.052 0.804 0.00 0.00 -0.307 NA ATOM 35 H LIG 1 -6.338 -0.029 -0.176 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 -7.145 0.239 1.747 0.00 0.00 +0.017 C ATOM 37 C LIG 1 -6.552 0.661 3.121 0.00 0.00 +0.022 C ATOM 38 C LIG 1 -7.497 1.880 3.084 0.00 0.00 +0.004 C ATOM 39 C LIG 1 -7.520 1.738 1.548 0.00 0.00 +0.022 C ATOM 40 C LIG 1 -8.307 -0.735 1.710 0.00 0.00 +0.027 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8