REMARK Name = BDB040261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.995 -0.728 -1.817 0.00 0.00 -0.036 A ATOM 2 C LIG 1 -0.833 -0.520 -1.036 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.416 -0.185 -1.582 0.00 0.00 +0.037 A ATOM 4 C LIG 1 0.497 -0.036 -2.971 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.623 -0.235 -3.778 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -1.847 -0.578 -3.207 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.558 0.013 -0.759 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.651 -0.247 0.612 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.860 -0.743 1.394 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.994 0.172 1.035 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.553 0.129 2.299 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.867 0.592 2.452 0.00 0.00 -0.033 A ATOM 13 C LIG 1 5.577 1.064 1.321 0.00 0.00 +0.017 A ATOM 14 C LIG 1 4.992 1.099 0.040 0.00 0.00 +0.061 A ATOM 15 C LIG 1 3.682 0.643 -0.076 0.00 0.00 -0.006 A ATOM 16 C LIG 1 2.805 0.551 -1.283 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 5.745 1.605 -1.161 0.00 0.00 +0.418 C ATOM 18 F LIG 1 7.025 1.975 -0.892 0.00 0.00 -0.166 F ATOM 19 F LIG 1 5.823 0.670 -2.149 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.147 2.689 -1.726 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.534 0.547 3.805 0.00 0.00 +0.113 C BRANCH 21 22 ATOM 22 N LIG 1 6.198 -0.731 4.022 0.00 0.00 -0.326 NA ATOM 23 H LIG 1 6.863 -0.898 3.270 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 5.509 -1.479 3.958 0.00 0.00 +0.119 HD ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 25 ATOM 25 C LIG 1 -3.419 -1.101 -1.141 0.00 0.00 +0.045 C ATOM 26 C LIG 1 -4.174 -2.297 -1.826 0.00 0.00 +0.090 C ATOM 27 C LIG 1 -4.519 -2.855 -0.431 0.00 0.00 +0.251 C ATOM 28 F LIG 1 -4.391 -4.194 -0.296 0.00 0.00 -0.206 F ATOM 29 F LIG 1 -5.742 -2.539 0.050 0.00 0.00 -0.206 F ATOM 30 C LIG 1 -3.358 -2.019 0.133 0.00 0.00 +0.090 C BRANCH 25 31 ATOM 31 C LIG 1 -4.301 0.169 -1.037 0.00 0.00 +0.244 C ATOM 32 F LIG 1 -5.592 -0.219 -0.816 0.00 0.00 -0.236 F BRANCH 31 35 ATOM 33 C LIG 1 -5.681 0.737 1.720 0.00 0.00 +0.151 C ATOM 34 N LIG 1 -4.490 1.362 1.208 0.00 0.00 -0.318 N ATOM 35 C LIG 1 -3.864 1.142 0.006 0.00 0.00 +0.168 A ATOM 36 N LIG 1 -2.838 1.968 -0.081 0.00 0.00 -0.132 NA ATOM 37 N LIG 1 -2.776 2.707 1.074 0.00 0.00 -0.138 NA ATOM 38 C LIG 1 -3.772 2.331 1.839 0.00 0.00 +0.224 A ENDBRANCH 31 35 ENDBRANCH 25 31 ENDBRANCH 1 25 TORSDOF 7