REMARK Name = BDB029003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.734 -1.143 0.210 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.721 -2.067 0.429 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.936 -1.457 0.195 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.135 -2.262 0.319 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.872 -3.593 0.668 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.581 -4.056 0.884 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -6.000 -4.491 0.803 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.268 -1.815 0.147 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.685 -0.099 -0.150 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.493 -3.352 0.792 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.308 0.065 -0.116 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.603 0.985 -0.468 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.421 1.786 -1.601 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -3.399 1.564 -2.442 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.305 2.825 -1.879 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -5.117 3.599 -2.961 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.378 3.099 -1.034 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -6.581 2.308 0.098 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.695 1.250 0.376 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -7.732 2.543 1.005 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -8.864 2.768 0.600 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.459 2.484 2.347 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -6.515 2.501 2.706 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.210 2.768 2.964 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.185 4.168 -1.314 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -6.948 4.508 -2.196 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -0.304 -1.393 0.358 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 1.711 -1.935 -1.042 0.00 0.00 -0.283 N ATOM 29 H LIG 1 1.971 -1.919 -2.024 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.335 -1.903 -0.925 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -0.312 -2.212 -1.930 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 4.587 -0.098 0.356 0.00 0.00 +0.123 A ATOM 33 N LIG 1 4.683 -0.598 1.606 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 3.836 -1.591 1.972 0.00 0.00 +0.134 A ATOM 35 C LIG 1 2.835 -2.101 1.162 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 1.996 -3.511 1.687 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 2.679 -1.530 -0.101 0.00 0.00 +0.057 A ATOM 38 C LIG 1 3.593 -0.553 -0.514 0.00 0.00 +0.068 A BRANCH 32 43 ATOM 39 C LIG 1 9.153 1.355 -0.188 0.00 0.00 +0.105 C ATOM 40 N LIG 1 8.073 2.251 -0.600 0.00 0.00 -0.302 NA ATOM 41 C LIG 1 7.241 1.654 -1.666 0.00 0.00 +0.103 C ATOM 42 C LIG 1 6.302 0.504 -1.220 0.00 0.00 +0.122 C ATOM 43 N LIG 1 5.472 0.914 -0.065 0.00 0.00 -0.313 N ATOM 44 C LIG 1 6.274 1.476 1.046 0.00 0.00 +0.122 C ATOM 45 C LIG 1 7.197 2.610 0.540 0.00 0.00 +0.103 C ENDBRANCH 32 43 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7