REMARK Name = BDB028997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.000 0.617 -1.771 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.191 0.801 -2.420 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.207 0.554 -1.521 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.574 0.681 -1.981 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -5.668 1.023 -3.335 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -4.542 1.247 -4.116 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -6.989 1.165 -3.903 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.546 0.512 -1.250 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.616 0.230 -0.269 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -3.309 1.160 -3.719 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.245 0.291 -0.455 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.229 -0.122 0.999 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -3.893 0.548 2.180 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -2.986 1.538 2.171 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -4.499 0.202 3.385 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -4.151 0.853 4.506 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -5.451 -0.815 3.437 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -5.810 -1.483 2.260 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.185 -1.147 1.049 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -6.832 -2.555 2.231 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -6.760 -3.500 1.460 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.877 -2.426 3.108 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -8.163 -1.494 3.395 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.640 -3.072 2.931 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -5.980 -1.129 4.662 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -6.465 -1.975 4.595 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -0.674 0.788 -2.351 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 1.252 -0.810 -2.133 0.00 0.00 -0.283 N ATOM 29 H LIG 1 1.413 -1.811 -2.074 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.007 -0.550 -2.610 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -0.595 -1.482 -3.167 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 3.938 0.260 0.150 0.00 0.00 +0.123 A ATOM 33 N LIG 1 4.214 1.511 -0.269 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 3.567 1.988 -1.359 0.00 0.00 +0.134 A ATOM 35 C LIG 1 2.590 1.295 -2.055 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 2.030 1.963 -3.539 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 2.233 0.035 -1.576 0.00 0.00 +0.057 A ATOM 38 C LIG 1 2.950 -0.491 -0.492 0.00 0.00 +0.068 A BRANCH 32 46 ATOM 39 C LIG 1 7.705 1.794 2.246 0.00 0.00 +0.025 C ATOM 40 C LIG 1 6.844 0.880 1.375 0.00 0.00 +0.068 C ATOM 41 N LIG 1 7.554 -0.413 1.200 0.00 0.00 -0.308 NA ATOM 42 H LIG 1 7.710 -0.822 2.122 0.00 0.00 +0.123 HD ATOM 43 C LIG 1 6.703 -1.332 0.409 0.00 0.00 +0.068 C ATOM 44 C LIG 1 7.431 -2.669 0.270 0.00 0.00 +0.025 C ATOM 45 C LIG 1 5.301 -1.548 1.046 0.00 0.00 +0.125 C ATOM 46 N LIG 1 4.600 -0.264 1.268 0.00 0.00 -0.312 N ATOM 47 C LIG 1 5.434 0.710 2.010 0.00 0.00 +0.125 C ENDBRANCH 32 46 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7