REMARK Name = BDB040691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.561 1.439 -0.957 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -1.441 2.080 -0.317 0.00 0.00 +0.129 C ATOM 3 C LIG 1 -1.016 2.563 -1.718 0.00 0.00 +0.111 C ATOM 4 C LIG 1 -2.487 2.308 -2.100 0.00 0.00 +0.129 C ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -6.072 -0.054 0.917 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -6.071 0.328 -0.425 0.00 0.00 +0.132 A ATOM 7 F LIG 1 -7.193 0.214 -1.150 0.00 0.00 -0.205 F ATOM 8 C LIG 1 -4.924 0.820 -1.047 0.00 0.00 +0.062 A ATOM 9 C LIG 1 -3.728 0.953 -0.334 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -3.716 0.557 1.008 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -4.873 0.067 1.615 0.00 0.00 +0.132 A ATOM 12 F LIG 1 -4.810 -0.305 2.902 0.00 0.00 -0.205 F BRANCH 5 19 ATOM 13 O LIG 1 -11.274 -1.792 1.727 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 -10.097 -1.457 1.636 0.00 0.00 +0.219 C ATOM 15 N LIG 1 -9.743 -0.139 1.498 0.00 0.00 -0.256 N ATOM 16 H LIG 1 -10.507 0.522 1.473 0.00 0.00 +0.157 HD ATOM 17 C LIG 1 -8.481 0.407 1.522 0.00 0.00 +0.227 C ATOM 18 O LIG 1 -8.339 1.628 1.553 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -7.316 -0.579 1.598 0.00 0.00 +0.111 C ATOM 20 C LIG 1 -7.723 -1.944 1.032 0.00 0.00 +0.027 C ATOM 21 C LIG 1 -8.965 -2.449 1.749 0.00 0.00 +0.097 C ENDBRANCH 5 19 ENDBRANCH 1 9 BRANCH 3 22 ATOM 22 N LIG 1 -0.037 1.688 -2.401 0.00 0.00 -0.275 N ATOM 23 H LIG 1 -0.337 0.875 -2.923 0.00 0.00 +0.152 HD ATOM 24 C LIG 1 1.298 1.752 -2.148 0.00 0.00 +0.401 C ATOM 25 O LIG 1 1.841 2.570 -1.421 0.00 0.00 -0.226 OA BRANCH 24 26 ATOM 26 O LIG 1 1.932 0.752 -2.808 0.00 0.00 -0.444 OA BRANCH 26 27 ATOM 27 C LIG 1 3.368 0.738 -2.636 0.00 0.00 +0.213 C ATOM 28 C LIG 1 4.081 -0.515 -3.158 0.00 0.00 +0.155 C ATOM 29 N LIG 1 4.829 -0.557 -1.895 0.00 0.00 -0.278 N ATOM 30 C LIG 1 6.204 -0.500 -1.823 0.00 0.00 +0.306 C ATOM 31 N LIG 1 6.750 -0.509 -0.564 0.00 0.00 -0.277 N ATOM 32 C LIG 1 6.062 -0.864 0.678 0.00 0.00 +0.145 C ATOM 33 C LIG 1 7.173 -1.013 1.668 0.00 0.00 -0.025 A ATOM 34 C LIG 1 8.406 -0.796 1.043 0.00 0.00 -0.025 A ATOM 35 C LIG 1 9.592 -0.877 1.753 0.00 0.00 +0.005 A ATOM 36 C LIG 1 9.526 -1.179 3.115 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.289 -1.397 3.742 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.098 -1.315 3.017 0.00 0.00 +0.005 A ATOM 39 C LIG 1 8.202 -0.503 -0.409 0.00 0.00 +0.145 C ATOM 40 O LIG 1 6.903 -0.467 -2.835 0.00 0.00 -0.252 OA ATOM 41 C LIG 1 3.911 0.383 -1.242 0.00 0.00 +0.155 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 3 22 TORSDOF 5