REMARK Name = BDB022827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.641 -0.119 1.931 0.00 0.00 +0.025 C ATOM 2 C LIG 1 1.475 1.109 1.505 0.00 0.00 +0.153 C ATOM 3 C LIG 1 2.953 0.679 1.594 0.00 0.00 +0.166 C ATOM 4 C LIG 1 2.943 -0.860 1.510 0.00 0.00 +0.120 C ATOM 5 C LIG 1 1.473 -1.273 1.321 0.00 0.00 +0.039 C ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 3.828 -1.393 0.487 0.00 0.00 -0.326 N ATOM 7 C LIG 1 3.805 -1.061 -0.846 0.00 0.00 +0.146 A ATOM 8 C LIG 1 4.814 -1.770 -1.484 0.00 0.00 +0.058 A ATOM 9 C LIG 1 4.955 -1.561 -2.863 0.00 0.00 +0.129 A ATOM 10 N LIG 1 4.122 -0.702 -3.481 0.00 0.00 -0.220 NA ATOM 11 C LIG 1 3.188 -0.074 -2.740 0.00 0.00 +0.225 A ATOM 12 C LIG 1 5.461 -2.550 -0.489 0.00 0.00 +0.032 A ATOM 13 N LIG 1 2.956 -0.192 -1.420 0.00 0.00 -0.218 NA ATOM 14 C LIG 1 4.833 -2.301 0.716 0.00 0.00 +0.089 A BRANCH 9 15 ATOM 15 N LIG 1 5.905 -2.200 -3.647 0.00 0.00 -0.343 N ATOM 16 H LIG 1 5.662 -2.125 -4.630 0.00 0.00 +0.144 HD ATOM 17 H LIG 1 6.170 -3.119 -3.325 0.00 0.00 +0.144 HD ENDBRANCH 9 15 ENDBRANCH 4 6 BRANCH 2 18 ATOM 18 O LIG 1 1.224 2.248 2.328 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 2.061 2.395 2.824 0.00 0.00 +0.210 HD ENDBRANCH 2 18 BRANCH 3 20 ATOM 20 O LIG 1 3.490 1.121 2.853 0.00 0.00 -0.387 OA ATOM 21 H LIG 1 4.448 0.936 2.835 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 1 22 ATOM 22 C LIG 1 -0.781 -0.122 1.298 0.00 0.00 +0.016 C BRANCH 22 23 ATOM 23 C LIG 1 -1.619 1.151 1.474 0.00 0.00 +0.036 C BRANCH 23 31 ATOM 24 C LIG 1 -5.656 1.198 -3.123 0.00 0.00 +0.135 A ATOM 25 C LIG 1 -6.817 0.872 -2.417 0.00 0.00 +0.081 A ATOM 26 CL LIG 1 -8.349 0.742 -3.199 0.00 0.00 -0.080 Cl ATOM 27 C LIG 1 -6.733 0.643 -1.050 0.00 0.00 +0.036 A ATOM 28 C LIG 1 -5.491 0.753 -0.410 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -4.371 1.095 -1.190 0.00 0.00 +0.076 A ATOM 30 C LIG 1 -3.137 1.216 -0.556 0.00 0.00 +0.032 A ATOM 31 C LIG 1 -2.978 1.008 0.825 0.00 0.00 -0.043 A ATOM 32 C LIG 1 -4.094 0.657 1.586 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -5.334 0.535 0.966 0.00 0.00 +0.133 A ATOM 34 F LIG 1 -6.396 0.200 1.716 0.00 0.00 -0.205 F ATOM 35 N LIG 1 -4.457 1.308 -2.515 0.00 0.00 -0.231 NA BRANCH 24 36 ATOM 36 N LIG 1 -5.682 1.438 -4.508 0.00 0.00 -0.342 N ATOM 37 H LIG 1 -6.080 0.623 -4.969 0.00 0.00 +0.144 HD ATOM 38 H LIG 1 -6.316 2.214 -4.691 0.00 0.00 +0.144 HD ENDBRANCH 24 36 ENDBRANCH 23 31 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 1 39 ATOM 39 C LIG 1 0.562 -0.297 3.468 0.00 0.00 +0.165 C BRANCH 39 40 ATOM 40 O LIG 1 -0.119 0.764 4.118 0.00 0.00 -0.394 OA ATOM 41 H LIG 1 0.213 1.594 3.716 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 10