REMARK Name = BDB049462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.128 -1.171 -0.878 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.758 -1.052 0.180 0.00 0.00 -0.268 N ATOM 3 C LIG 1 1.845 -0.161 0.236 0.00 0.00 +0.058 A ATOM 4 C LIG 1 2.518 -0.265 1.445 0.00 0.00 +0.070 A ATOM 5 N LIG 1 3.603 0.458 1.791 0.00 0.00 -0.257 NA ATOM 6 C LIG 1 4.033 1.334 0.854 0.00 0.00 +0.115 A ATOM 7 C LIG 1 3.423 1.526 -0.390 0.00 0.00 -0.023 A ATOM 8 C LIG 1 1.875 -1.293 2.350 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.319 -0.627 3.614 0.00 0.00 +0.019 C ATOM 10 C LIG 1 2.864 -2.403 2.710 0.00 0.00 +0.019 C ATOM 11 C LIG 1 2.297 0.749 -0.699 0.00 0.00 +0.030 A ATOM 12 C LIG 1 0.737 -1.823 1.440 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -0.044 -0.503 -1.913 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 -1.251 -2.212 -0.733 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 -5.239 -2.035 -2.518 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -4.516 -0.738 -2.125 0.00 0.00 +0.065 C ATOM 17 N LIG 1 -5.111 -0.142 -0.905 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 -6.127 -0.194 -0.968 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -4.668 -0.858 0.310 0.00 0.00 +0.101 C ATOM 20 C LIG 1 -3.119 -0.997 0.439 0.00 0.00 +0.088 C ATOM 21 N LIG 1 -2.621 -1.682 -0.777 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 -2.979 -0.961 -2.006 0.00 0.00 +0.103 C BRANCH 20 23 ATOM 23 C LIG 1 -2.497 0.394 0.754 0.00 0.00 +0.128 C BRANCH 23 24 ATOM 24 N LIG 1 -2.914 0.955 2.036 0.00 0.00 -0.300 N ATOM 25 C LIG 1 -2.565 0.389 3.257 0.00 0.00 +0.216 C ATOM 26 O LIG 1 -2.087 -0.719 3.438 0.00 0.00 -0.276 OA ATOM 27 C LIG 1 -2.819 1.414 4.337 0.00 0.00 +0.097 C ATOM 28 C LIG 1 -3.611 2.497 3.618 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -3.161 2.368 2.178 0.00 0.00 +0.108 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 30 ATOM 30 C LIG 1 3.978 2.518 -1.377 0.00 0.00 +0.071 C BRANCH 30 31 ATOM 31 C LIG 1 4.835 1.885 -2.449 0.00 0.00 -0.043 A ATOM 32 C LIG 1 4.272 1.515 -3.686 0.00 0.00 +0.007 A ATOM 33 C LIG 1 5.057 0.912 -4.670 0.00 0.00 +0.038 A ATOM 34 C LIG 1 6.402 0.674 -4.418 0.00 0.00 +0.123 A ATOM 35 F LIG 1 7.154 0.092 -5.361 0.00 0.00 -0.205 F ATOM 36 C LIG 1 6.978 1.027 -3.200 0.00 0.00 +0.038 A ATOM 37 C LIG 1 6.196 1.629 -2.214 0.00 0.00 +0.007 A ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 6