REMARK Name = BDB038112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.988 0.963 -2.137 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -0.652 0.670 -2.660 0.00 0.00 +0.111 C ATOM 3 C LIG 1 0.408 1.337 -1.791 0.00 0.00 +0.061 C ATOM 4 C LIG 1 0.245 0.949 -0.323 0.00 0.00 +0.127 C ATOM 5 F LIG 1 0.441 -0.401 -0.205 0.00 0.00 -0.240 F ATOM 6 C LIG 1 -1.179 1.240 0.157 0.00 0.00 +0.061 C ATOM 7 C LIG 1 -2.215 0.575 -0.744 0.00 0.00 +0.111 C ENDROOT BRANCH 1 13 ATOM 8 C LIG 1 -5.286 0.119 -3.332 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -5.078 -0.025 -4.697 0.00 0.00 +0.099 A ATOM 10 CL LIG 1 -6.334 -0.391 -5.813 0.00 0.00 -0.078 Cl ATOM 11 C LIG 1 -3.791 0.161 -5.131 0.00 0.00 +0.137 A ATOM 12 N LIG 1 -2.766 0.469 -4.313 0.00 0.00 -0.221 NA ATOM 13 C LIG 1 -3.026 0.592 -3.002 0.00 0.00 +0.220 A ATOM 14 N LIG 1 -4.263 0.415 -2.502 0.00 0.00 -0.198 NA BRANCH 8 15 ATOM 15 N LIG 1 -6.594 -0.081 -2.814 0.00 0.00 -0.298 N ATOM 16 H LIG 1 -7.279 0.328 -3.442 0.00 0.00 +0.154 HD BRANCH 15 25 ATOM 17 C LIG 1 -10.763 0.391 1.644 0.00 0.00 +0.186 A ATOM 18 C LIG 1 -9.895 -0.112 2.775 0.00 0.00 +0.293 A ATOM 19 O LIG 1 -10.391 -0.230 3.898 0.00 0.00 -0.264 OA ATOM 20 N LIG 1 -8.569 -0.427 2.493 0.00 0.00 -0.308 N ATOM 21 C LIG 1 -7.725 -0.890 3.585 0.00 0.00 +0.152 C ATOM 22 C LIG 1 -8.034 -0.338 1.176 0.00 0.00 +0.052 A ATOM 23 C LIG 1 -8.861 0.094 0.134 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -8.363 0.176 -1.178 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -7.031 -0.143 -1.477 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -6.223 -0.590 -0.432 0.00 0.00 +0.025 A ATOM 27 C LIG 1 -6.711 -0.681 0.878 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -10.246 0.467 0.407 0.00 0.00 +0.061 A BRANCH 17 29 ATOM 29 O LIG 1 -12.057 0.727 2.004 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 -12.963 1.191 1.015 0.00 0.00 +0.324 C BRANCH 30 34 ATOM 31 C LIG 1 -14.170 -2.280 0.056 0.00 0.00 +0.128 C ATOM 32 N LIG 1 -13.765 -1.099 0.773 0.00 0.00 -0.316 N ATOM 33 H LIG 1 -13.357 -1.205 1.698 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 -13.500 0.082 0.110 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -13.697 0.252 -1.090 0.00 0.00 -0.272 OA ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 17 29 ENDBRANCH 15 25 ENDBRANCH 8 15 ENDBRANCH 1 13 BRANCH 4 36 ATOM 36 C LIG 1 1.266 1.676 0.594 0.00 0.00 +0.125 C BRANCH 36 37 ATOM 37 N LIG 1 2.684 1.619 0.173 0.00 0.00 -0.296 NA ATOM 38 C LIG 1 3.235 0.246 0.261 0.00 0.00 +0.103 C ATOM 39 C LIG 1 4.739 0.167 -0.103 0.00 0.00 +0.120 C ATOM 40 N LIG 1 5.539 1.117 0.710 0.00 0.00 -0.327 N ATOM 41 C LIG 1 5.000 2.491 0.646 0.00 0.00 +0.120 C ATOM 42 C LIG 1 3.504 2.508 1.031 0.00 0.00 +0.103 C BRANCH 40 43 ATOM 43 C LIG 1 6.929 0.940 0.595 0.00 0.00 +0.031 A ATOM 44 C LIG 1 7.495 -0.297 0.959 0.00 0.00 +0.037 A ATOM 45 C LIG 1 8.864 -0.460 0.854 0.00 0.00 +0.051 A ATOM 46 C LIG 1 9.706 -1.617 1.151 0.00 0.00 +0.255 C ATOM 47 N LIG 1 10.994 -1.250 0.863 0.00 0.00 -0.222 N ATOM 48 C LIG 1 11.059 0.046 0.435 0.00 0.00 +0.254 C ATOM 49 O LIG 1 12.036 0.707 0.143 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 9.287 -2.687 1.548 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 9.689 0.551 0.414 0.00 0.00 +0.050 A ATOM 52 C LIG 1 9.193 1.785 0.061 0.00 0.00 +0.015 A ATOM 53 C LIG 1 7.805 1.970 0.160 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 12.142 -2.116 1.098 0.00 0.00 +0.171 C ATOM 55 C LIG 1 12.964 -1.545 2.254 0.00 0.00 +0.240 C ATOM 56 O LIG 1 12.460 -1.127 3.294 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 14.324 -1.514 2.080 0.00 0.00 -0.255 N ATOM 58 H LIG 1 14.840 -1.155 2.874 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 14.955 -1.295 0.885 0.00 0.00 +0.219 C ATOM 60 O LIG 1 16.105 -0.866 0.854 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 14.151 -1.525 -0.370 0.00 0.00 +0.098 C ATOM 62 C LIG 1 12.966 -2.449 -0.145 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 10