REMARK Name = BDB029128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.036 -2.149 1.246 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.705 -2.259 0.056 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.612 -1.224 -0.027 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.448 -1.146 -1.210 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.187 -2.165 -2.137 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.212 -3.129 -1.918 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.969 -2.180 -3.356 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.290 -0.268 -1.379 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.471 -0.429 1.147 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.447 -3.215 -0.867 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.489 -1.038 1.919 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.105 0.825 1.525 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.655 1.017 2.798 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -4.626 0.037 3.716 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.239 2.234 3.135 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -5.757 2.416 4.362 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -5.286 3.286 2.220 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -4.745 3.113 0.945 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -4.155 1.883 0.601 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -4.796 4.193 -0.070 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -5.808 4.840 -0.304 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -3.631 4.428 -0.752 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -3.630 5.239 -1.357 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -2.741 4.079 -0.433 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -5.825 4.484 2.610 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -6.199 4.375 3.504 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -0.966 -3.034 1.681 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.516 -2.306 -0.110 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.308 -2.497 -0.674 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.398 -2.519 1.255 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.282 -2.332 2.092 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 3.842 -0.779 -0.910 0.00 0.00 +0.123 A ATOM 33 N LIG 1 3.639 -0.389 -2.190 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 2.442 -0.647 -2.766 0.00 0.00 +0.134 A ATOM 35 C LIG 1 1.397 -1.281 -2.120 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -0.100 -1.506 -2.951 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 1.590 -1.687 -0.798 0.00 0.00 +0.057 A ATOM 38 C LIG 1 2.838 -1.455 -0.210 0.00 0.00 +0.068 A BRANCH 32 43 ATOM 39 C LIG 1 7.110 0.615 -0.048 0.00 0.00 +0.170 C ATOM 40 C LIG 1 6.298 0.761 1.239 0.00 0.00 +0.213 C ATOM 41 F LIG 1 5.660 1.974 1.248 0.00 0.00 -0.241 F ATOM 42 C LIG 1 5.235 -0.336 1.108 0.00 0.00 +0.146 C ATOM 43 N LIG 1 5.080 -0.537 -0.344 0.00 0.00 -0.310 N ATOM 44 C LIG 1 5.980 0.374 -1.061 0.00 0.00 +0.141 C BRANCH 39 46 ATOM 45 C LIG 1 8.613 1.707 -1.520 0.00 0.00 +0.194 C ATOM 46 O LIG 1 7.927 1.757 -0.277 0.00 0.00 -0.375 OA ENDBRANCH 39 46 ENDBRANCH 32 43 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 8