REMARK Name = BDB029123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.478 0.780 2.058 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.932 1.517 0.999 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.982 0.835 0.421 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.624 1.427 -0.736 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.059 2.652 -1.109 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.992 3.213 -0.420 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.622 3.331 -2.256 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.574 0.909 -1.319 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.170 -0.373 1.152 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.397 2.700 0.616 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.222 -0.369 2.163 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.134 -1.446 0.970 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.753 -2.792 0.995 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -3.473 -3.141 1.200 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.695 -3.794 0.783 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -5.319 -5.083 0.795 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -7.029 -3.483 0.531 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -7.428 -2.147 0.507 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -6.483 -1.135 0.745 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -8.833 -1.757 0.241 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -9.786 -2.308 0.770 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -9.002 -0.714 -0.630 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -8.248 -0.359 -1.205 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -9.953 -0.507 -0.909 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.910 -4.497 0.271 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -7.447 -5.346 0.396 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -1.404 1.175 2.953 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.333 1.513 1.283 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.354 2.176 0.914 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.038 0.801 2.412 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.652 -0.030 2.997 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 3.712 0.422 0.072 0.00 0.00 +0.123 A ATOM 33 N LIG 1 3.901 1.251 -0.971 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 2.921 2.136 -1.263 0.00 0.00 +0.134 A ATOM 35 C LIG 1 1.739 2.249 -0.552 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 0.582 3.431 -1.037 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 1.538 1.404 0.542 0.00 0.00 +0.057 A ATOM 38 C LIG 1 2.546 0.486 0.846 0.00 0.00 +0.068 A BRANCH 32 40 ATOM 39 C LIG 1 5.552 -1.124 -0.609 0.00 0.00 +0.091 C ATOM 40 N LIG 1 4.696 -0.506 0.445 0.00 0.00 -0.309 N ATOM 41 C LIG 1 5.548 0.077 1.516 0.00 0.00 +0.122 C ATOM 42 C LIG 1 6.616 1.048 0.945 0.00 0.00 +0.103 C ATOM 43 N LIG 1 7.469 0.429 -0.094 0.00 0.00 -0.302 NA ATOM 44 C LIG 1 8.406 1.406 -0.643 0.00 0.00 +0.105 C ATOM 45 C LIG 1 6.618 -0.140 -1.172 0.00 0.00 +0.106 C BRANCH 39 47 ATOM 46 C LIG 1 4.082 -1.200 -2.786 0.00 0.00 +0.009 C ATOM 47 C LIG 1 4.803 -1.967 -1.677 0.00 0.00 +0.004 C ATOM 48 C LIG 1 3.850 -2.983 -1.038 0.00 0.00 +0.009 C ENDBRANCH 39 47 ENDBRANCH 32 40 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 8