REMARK Name = BDB002596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.857 0.716 1.299 0.00 0.00 -0.346 N ATOM 2 C LIG 1 -0.366 0.059 0.146 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -1.210 -0.823 -0.556 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -0.767 -1.498 -1.693 0.00 0.00 +0.054 A ATOM 5 C LIG 1 0.531 -1.299 -2.147 0.00 0.00 +0.145 A ATOM 6 C LIG 1 1.437 -0.431 -1.503 0.00 0.00 +0.067 A ATOM 7 F LIG 1 0.890 -1.960 -3.259 0.00 0.00 -0.204 F ATOM 8 C LIG 1 -2.602 -1.048 -0.096 0.00 0.00 +0.202 A ATOM 9 O LIG 1 -3.339 -1.830 -0.694 0.00 0.00 -0.286 OA ATOM 10 C LIG 1 -3.070 -0.301 1.094 0.00 0.00 +0.100 A ATOM 11 C LIG 1 0.944 0.229 -0.356 0.00 0.00 +0.052 A ATOM 12 C LIG 1 -2.176 0.507 1.683 0.00 0.00 +0.103 A ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 2.735 -0.230 -1.982 0.00 0.00 -0.325 N ATOM 14 C LIG 1 3.435 -1.409 -2.559 0.00 0.00 +0.124 C ATOM 15 C LIG 1 4.970 -1.258 -2.557 0.00 0.00 +0.127 C ATOM 16 N LIG 1 5.502 -0.782 -1.274 0.00 0.00 -0.292 N ATOM 17 C LIG 1 6.845 -1.053 -0.980 0.00 0.00 +0.282 C ATOM 18 O LIG 1 7.558 -1.616 -1.812 0.00 0.00 -0.267 OA ATOM 19 C LIG 1 4.726 0.276 -0.609 0.00 0.00 +0.127 C ATOM 20 C LIG 1 3.616 0.849 -1.508 0.00 0.00 +0.124 C BRANCH 17 21 ATOM 21 C LIG 1 7.352 -0.660 0.324 0.00 0.00 +0.189 A ATOM 22 O LIG 1 8.649 -0.223 0.402 0.00 0.00 -0.458 OA ATOM 23 C LIG 1 8.908 0.066 1.701 0.00 0.00 +0.196 A ATOM 24 C LIG 1 7.804 -0.187 2.479 0.00 0.00 +0.042 A ATOM 25 C LIG 1 6.804 -0.664 1.597 0.00 0.00 +0.054 A ENDBRANCH 17 21 ENDBRANCH 6 13 BRANCH 10 26 ATOM 26 C LIG 1 -4.444 -0.386 1.667 0.00 0.00 +0.249 C ATOM 27 N LIG 1 -5.294 -1.245 1.021 0.00 0.00 -0.307 N ATOM 28 H LIG 1 -4.961 -1.707 0.175 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 -4.777 0.277 2.646 0.00 0.00 -0.270 OA BRANCH 27 30 ATOM 30 C LIG 1 -6.688 -1.375 1.368 0.00 0.00 +0.141 C BRANCH 30 31 ATOM 31 C LIG 1 -7.549 -0.499 0.508 0.00 0.00 -0.012 A ATOM 32 C LIG 1 -8.186 -0.998 -0.623 0.00 0.00 +0.115 A ATOM 33 N LIG 1 -8.968 -0.260 -1.444 0.00 0.00 -0.263 NA ATOM 34 C LIG 1 -9.115 1.044 -1.130 0.00 0.00 +0.111 A ATOM 35 C LIG 1 -8.517 1.645 -0.035 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -7.721 0.859 0.793 0.00 0.00 +0.008 A ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 10 26 BRANCH 1 38 ATOM 37 C LIG 1 -0.052 3.050 1.411 0.00 0.00 +0.027 C ATOM 38 C LIG 1 -0.009 1.666 2.043 0.00 0.00 +0.118 C ENDBRANCH 1 38 TORSDOF 6