REMARK Name = BDB034116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.727 3.240 -1.978 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.859 2.117 -1.497 0.00 0.00 +0.247 C ATOM 3 N LIG 1 0.207 1.365 -1.006 0.00 0.00 -0.297 N ATOM 4 C LIG 1 0.158 -0.081 -0.760 0.00 0.00 +0.111 C ATOM 5 C LIG 1 1.468 -0.756 -1.154 0.00 0.00 +0.063 C ATOM 6 C LIG 1 2.661 -0.174 -0.382 0.00 0.00 +0.176 C ATOM 7 C LIG 1 2.437 1.289 0.030 0.00 0.00 +0.063 C ATOM 8 C LIG 1 1.516 2.008 -0.941 0.00 0.00 +0.111 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.226 1.550 -1.432 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -2.748 1.083 -0.218 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.051 0.556 -0.151 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -4.828 0.567 -1.324 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -4.304 1.035 -2.535 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -3.007 1.540 -2.588 0.00 0.00 +0.016 A BRANCH 11 15 ATOM 15 C LIG 1 -4.612 0.039 1.164 0.00 0.00 +0.027 C ATOM 16 C LIG 1 -5.002 1.195 2.102 0.00 0.00 +0.036 C ATOM 17 C LIG 1 -4.958 0.778 3.569 0.00 0.00 +0.160 C ATOM 18 O LIG 1 -5.327 -0.589 3.703 0.00 0.00 -0.380 OA ATOM 19 C LIG 1 -4.358 -1.482 3.150 0.00 0.00 +0.160 C ATOM 20 C LIG 1 -3.680 -0.939 1.890 0.00 0.00 +0.036 C ENDBRANCH 11 15 BRANCH 12 21 ATOM 21 O LIG 1 -6.095 0.047 -1.279 0.00 0.00 -0.487 OA BRANCH 21 22 ATOM 22 C LIG 1 -7.108 1.002 -1.639 0.00 0.00 +0.188 C ATOM 23 C LIG 1 -8.179 1.024 -0.537 0.00 0.00 +0.125 C ATOM 24 N LIG 1 -9.444 0.645 -1.180 0.00 0.00 -0.312 NA ATOM 25 H LIG 1 -10.039 0.140 -0.524 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -9.061 -0.216 -2.297 0.00 0.00 +0.084 C ATOM 27 C LIG 1 -7.850 0.494 -2.872 0.00 0.00 +0.061 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 2 9 BRANCH 6 28 ATOM 28 O LIG 1 2.843 -0.986 0.794 0.00 0.00 -0.489 OA BRANCH 28 29 ATOM 29 C LIG 1 4.074 -0.879 1.384 0.00 0.00 +0.125 A ATOM 30 C LIG 1 5.274 -1.109 0.699 0.00 0.00 +0.069 A ATOM 31 C LIG 1 6.526 -1.021 1.338 0.00 0.00 +0.036 A ATOM 32 C LIG 1 6.508 -0.722 2.708 0.00 0.00 +0.061 A ATOM 33 C LIG 1 5.308 -0.526 3.393 0.00 0.00 +0.129 A ATOM 34 F LIG 1 5.339 -0.249 4.704 0.00 0.00 -0.205 F ATOM 35 C LIG 1 4.088 -0.610 2.744 0.00 0.00 +0.084 A BRANCH 31 36 ATOM 36 N LIG 1 7.709 -1.242 0.649 0.00 0.00 -0.327 N ATOM 37 C LIG 1 8.985 -1.475 1.348 0.00 0.00 +0.120 C ATOM 38 C LIG 1 9.986 -2.205 0.424 0.00 0.00 +0.100 C ATOM 39 N LIG 1 10.303 -1.511 -0.839 0.00 0.00 -0.313 NA ATOM 40 H LIG 1 10.446 -2.215 -1.563 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 9.214 -0.604 -1.239 0.00 0.00 +0.100 C ATOM 42 C LIG 1 7.792 -1.033 -0.808 0.00 0.00 +0.120 C ENDBRANCH 31 36 ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 7