REMARK Name = BDB039628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.656 -1.747 -0.522 0.00 0.00 -0.325 N ATOM 2 C LIG 1 1.569 -2.001 0.452 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.228 -1.396 -0.019 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.253 -1.940 -1.314 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.880 -2.357 -2.172 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.200 -1.590 -1.927 0.00 0.00 +0.120 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 5.758 0.876 0.450 0.00 0.00 +0.127 A ATOM 8 N LIG 1 6.066 -0.245 -0.251 0.00 0.00 -0.230 NA ATOM 9 C LIG 1 5.030 -1.081 -0.542 0.00 0.00 +0.162 A ATOM 10 C LIG 1 3.686 -0.862 -0.172 0.00 0.00 +0.066 A ATOM 11 C LIG 1 3.437 0.316 0.548 0.00 0.00 +0.028 A ATOM 12 C LIG 1 4.474 1.193 0.866 0.00 0.00 +0.035 A BRANCH 7 16 ATOM 13 C LIG 1 9.342 2.073 0.592 0.00 0.00 +0.128 C ATOM 14 N LIG 1 8.117 1.386 0.281 0.00 0.00 -0.313 N ATOM 15 H LIG 1 8.145 0.470 -0.159 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 6.896 1.796 0.773 0.00 0.00 +0.262 C ATOM 17 O LIG 1 6.723 2.817 1.428 0.00 0.00 -0.269 OA ENDBRANCH 7 16 BRANCH 9 18 ATOM 18 C LIG 1 5.427 -2.266 -1.260 0.00 0.00 +0.121 C ATOM 19 N LIG 1 5.756 -3.207 -1.858 0.00 0.00 -0.189 NA ENDBRANCH 9 18 ENDBRANCH 1 10 BRANCH 4 20 ATOM 20 C LIG 1 -1.133 -0.986 -2.008 0.00 0.00 +0.122 C BRANCH 20 21 ATOM 21 C LIG 1 -2.424 -0.723 -1.268 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -2.763 0.574 -0.864 0.00 0.00 +0.153 A ATOM 23 F LIG 1 -1.929 1.594 -1.122 0.00 0.00 -0.203 F ATOM 24 C LIG 1 -3.956 0.826 -0.190 0.00 0.00 +0.104 A ATOM 25 N LIG 1 -4.284 2.133 0.213 0.00 0.00 -0.317 N ATOM 26 H LIG 1 -3.649 2.896 0.007 0.00 0.00 +0.169 HD ATOM 27 C LIG 1 -5.443 2.462 0.884 0.00 0.00 +0.275 A ATOM 28 C LIG 1 -6.322 1.358 1.157 0.00 0.00 +0.135 A ATOM 29 N LIG 1 -6.005 0.084 0.766 0.00 0.00 -0.225 N ATOM 30 N LIG 1 -6.944 -0.824 1.107 0.00 0.00 -0.174 NA ATOM 31 C LIG 1 -7.875 -0.096 1.727 0.00 0.00 +0.139 A ATOM 32 C LIG 1 -7.548 1.278 1.793 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -8.336 2.374 2.403 0.00 0.00 +0.048 C ATOM 34 O LIG 1 -5.667 3.624 1.207 0.00 0.00 -0.266 OA ATOM 35 C LIG 1 -4.821 -0.235 0.083 0.00 0.00 +0.092 A ATOM 36 C LIG 1 -4.513 -1.539 -0.308 0.00 0.00 +0.030 A ATOM 37 C LIG 1 -3.314 -1.777 -0.984 0.00 0.00 +0.010 A ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 5