REMARK Name = BDB023834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.542 -0.516 -1.655 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.265 -0.958 -0.581 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.287 -0.052 -0.354 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.229 -0.328 0.716 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.954 -1.533 1.340 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.709 -2.062 2.445 0.00 0.00 +0.133 C ATOM 7 C LIG 1 -4.292 -3.538 2.511 0.00 0.00 -0.010 C ATOM 8 C LIG 1 -4.322 -4.066 3.946 0.00 0.00 +0.013 C ATOM 9 C LIG 1 -5.212 -4.398 1.627 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -2.857 -3.529 1.942 0.00 0.00 +0.082 C ATOM 11 C LIG 1 -2.863 -2.341 1.025 0.00 0.00 +0.115 A ATOM 12 O LIG 1 -5.155 0.411 1.028 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -3.160 0.994 -1.309 0.00 0.00 +0.014 A ATOM 14 N LIG 1 -1.984 -2.101 0.100 0.00 0.00 -0.216 NA ATOM 15 C LIG 1 -2.071 0.671 -2.102 0.00 0.00 +0.097 A ENDROOT BRANCH 13 16 ATOM 16 C LIG 1 -3.947 2.198 -1.511 0.00 0.00 -0.012 A ATOM 17 C LIG 1 -4.419 2.531 -2.788 0.00 0.00 +0.025 A ATOM 18 C LIG 1 -5.182 3.692 -2.990 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.443 4.546 -1.913 0.00 0.00 +0.164 A ATOM 20 C LIG 1 -4.979 4.203 -0.643 0.00 0.00 +0.166 A ATOM 21 F LIG 1 -5.225 5.006 0.402 0.00 0.00 -0.202 F ATOM 22 C LIG 1 -4.240 3.041 -0.436 0.00 0.00 +0.050 A BRANCH 18 23 ATOM 23 C LIG 1 -5.680 3.955 -4.362 0.00 0.00 +0.245 C ATOM 24 O LIG 1 -5.093 3.550 -5.355 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -6.856 4.651 -4.468 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -7.255 4.652 -5.401 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -7.527 4.607 -3.707 0.00 0.00 +0.145 HD ENDBRANCH 18 23 BRANCH 19 28 ATOM 28 O LIG 1 -6.120 5.730 -2.045 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -6.121 5.986 -2.987 0.00 0.00 +0.292 HD ENDBRANCH 19 28 ENDBRANCH 13 16 BRANCH 1 30 ATOM 30 C LIG 1 -0.416 -1.212 -2.250 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 1.023 -1.140 -0.286 0.00 0.00 -0.283 N ATOM 32 H LIG 1 0.204 -1.571 0.151 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 0.904 -0.806 -1.626 0.00 0.00 +0.237 C ATOM 34 O LIG 1 1.770 -0.266 -2.311 0.00 0.00 -0.274 OA BRANCH 31 41 ATOM 35 C LIG 1 4.387 -0.094 1.034 0.00 0.00 +0.126 A ATOM 36 N LIG 1 4.267 -0.473 2.323 0.00 0.00 -0.203 NA ATOM 37 C LIG 1 3.115 -1.043 2.734 0.00 0.00 +0.235 A ATOM 38 F LIG 1 3.056 -1.401 4.028 0.00 0.00 -0.182 F ATOM 39 C LIG 1 2.026 -1.279 1.916 0.00 0.00 +0.116 A ATOM 40 CL LIG 1 0.605 -2.018 2.554 0.00 0.00 -0.077 Cl ATOM 41 C LIG 1 2.126 -0.901 0.578 0.00 0.00 +0.060 A ATOM 42 C LIG 1 3.320 -0.304 0.153 0.00 0.00 +0.068 A BRANCH 35 45 ATOM 43 C LIG 1 7.260 -1.182 1.326 0.00 0.00 +0.029 C ATOM 44 C LIG 1 6.763 0.258 1.503 0.00 0.00 +0.086 C ATOM 45 N LIG 1 5.574 0.520 0.651 0.00 0.00 -0.310 N ATOM 46 C LIG 1 5.844 0.873 -0.753 0.00 0.00 +0.122 C ATOM 47 C LIG 1 6.953 1.945 -0.875 0.00 0.00 +0.103 C ATOM 48 N LIG 1 8.205 1.660 -0.155 0.00 0.00 -0.302 NA ATOM 49 C LIG 1 9.025 0.670 -0.838 0.00 0.00 +0.105 C ATOM 50 C LIG 1 7.886 1.308 1.241 0.00 0.00 +0.106 C ENDBRANCH 35 45 ENDBRANCH 31 41 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 7