REMARK Name = BDB040708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.536 -0.743 -1.436 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -1.265 -1.182 -2.779 0.00 0.00 +0.129 C ATOM 3 C LIG 1 -0.136 -0.134 -2.814 0.00 0.00 +0.111 C ATOM 4 C LIG 1 -0.908 0.535 -1.660 0.00 0.00 +0.129 C ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -5.022 -1.517 0.869 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -4.628 -2.370 -0.162 0.00 0.00 +0.132 A ATOM 7 F LIG 1 -5.352 -3.467 -0.431 0.00 0.00 -0.205 F ATOM 8 C LIG 1 -3.486 -2.123 -0.925 0.00 0.00 +0.062 A ATOM 9 C LIG 1 -2.697 -0.995 -0.679 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -3.075 -0.143 0.364 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -4.221 -0.405 1.117 0.00 0.00 +0.132 A ATOM 12 F LIG 1 -4.540 0.438 2.110 0.00 0.00 -0.205 F BRANCH 5 19 ATOM 13 O LIG 1 -9.591 -3.959 2.844 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 -8.576 -3.362 2.495 0.00 0.00 +0.219 C ATOM 15 N LIG 1 -8.522 -2.694 1.298 0.00 0.00 -0.256 N ATOM 16 H LIG 1 -9.359 -2.734 0.733 0.00 0.00 +0.157 HD ATOM 17 C LIG 1 -7.522 -1.875 0.829 0.00 0.00 +0.227 C ATOM 18 O LIG 1 -7.695 -1.218 -0.196 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -6.265 -1.776 1.691 0.00 0.00 +0.111 C ATOM 20 C LIG 1 -6.102 -3.029 2.559 0.00 0.00 +0.027 C ATOM 21 C LIG 1 -7.361 -3.251 3.382 0.00 0.00 +0.097 C ENDBRANCH 5 19 ENDBRANCH 1 9 BRANCH 3 22 ATOM 22 N LIG 1 1.201 -0.651 -2.443 0.00 0.00 -0.275 N ATOM 23 H LIG 1 1.310 -1.563 -2.021 0.00 0.00 +0.152 HD ATOM 24 C LIG 1 2.300 0.149 -2.382 0.00 0.00 +0.401 C ATOM 25 O LIG 1 2.337 1.327 -2.702 0.00 0.00 -0.226 OA BRANCH 24 26 ATOM 26 O LIG 1 3.347 -0.557 -1.888 0.00 0.00 -0.444 OA BRANCH 26 27 ATOM 27 C LIG 1 4.583 0.190 -1.800 0.00 0.00 +0.212 C ATOM 28 C LIG 1 5.719 -0.502 -1.032 0.00 0.00 +0.154 C ATOM 29 N LIG 1 5.918 0.752 -0.309 0.00 0.00 -0.290 N ATOM 30 C LIG 1 7.131 1.382 -0.132 0.00 0.00 +0.247 C ATOM 31 O LIG 1 8.205 0.849 -0.395 0.00 0.00 -0.270 OA ATOM 32 C LIG 1 4.652 1.323 -0.760 0.00 0.00 +0.154 C BRANCH 30 33 ATOM 33 C LIG 1 7.119 2.769 0.404 0.00 0.00 +0.037 A ATOM 34 C LIG 1 8.110 3.661 -0.030 0.00 0.00 +0.016 A ATOM 35 C LIG 1 8.139 4.968 0.462 0.00 0.00 +0.039 A ATOM 36 C LIG 1 7.188 5.370 1.393 0.00 0.00 +0.123 A ATOM 37 F LIG 1 7.217 6.622 1.866 0.00 0.00 -0.205 F ATOM 38 C LIG 1 6.211 4.490 1.848 0.00 0.00 +0.039 A ATOM 39 C LIG 1 6.178 3.182 1.358 0.00 0.00 +0.016 A ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 3 22 TORSDOF 6