REMARK Name = BDB055731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.998 -0.212 -0.914 0.00 0.00 -0.303 N ATOM 2 H LIG 1 -1.071 0.001 -1.903 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.592 -1.393 -0.511 0.00 0.00 +0.228 C ATOM 4 O LIG 1 -1.234 -2.015 0.486 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 0.324 1.738 -0.263 0.00 0.00 +0.038 C ATOM 6 C LIG 1 0.262 0.217 -0.304 0.00 0.00 +0.156 C BRANCH 6 7 ATOM 7 C LIG 1 1.415 -0.336 -1.174 0.00 0.00 +0.236 C ATOM 8 N LIG 1 2.708 -0.340 -0.656 0.00 0.00 -0.296 N ATOM 9 C LIG 1 3.009 -0.284 0.777 0.00 0.00 +0.113 C ATOM 10 C LIG 1 4.336 0.426 1.050 0.00 0.00 +0.054 C ATOM 11 C LIG 1 5.429 -0.058 0.135 0.00 0.00 -0.041 C ATOM 12 C LIG 1 5.121 -0.682 -1.017 0.00 0.00 -0.004 C ATOM 13 C LIG 1 3.728 -0.950 -1.504 0.00 0.00 +0.135 C ATOM 14 O LIG 1 1.182 -0.696 -2.336 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 6.831 0.188 0.529 0.00 0.00 -0.022 A ATOM 16 C LIG 1 7.793 -0.832 0.440 0.00 0.00 +0.011 A ATOM 17 C LIG 1 9.116 -0.602 0.827 0.00 0.00 +0.039 A ATOM 18 C LIG 1 9.480 0.649 1.307 0.00 0.00 +0.123 A ATOM 19 F LIG 1 10.748 0.871 1.678 0.00 0.00 -0.205 F ATOM 20 C LIG 1 8.548 1.673 1.409 0.00 0.00 +0.039 A ATOM 21 C LIG 1 7.224 1.442 1.024 0.00 0.00 +0.011 A ENDBRANCH 11 15 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 3 22 ATOM 22 C LIG 1 -2.763 -1.846 -1.395 0.00 0.00 +0.181 C BRANCH 22 23 ATOM 23 N LIG 1 -4.087 -1.582 -0.799 0.00 0.00 -0.285 NA ATOM 24 C LIG 1 -4.449 -0.150 -0.761 0.00 0.00 +0.105 C ATOM 25 C LIG 1 -5.146 0.232 -2.087 0.00 0.00 +0.128 C ATOM 26 N LIG 1 -5.612 1.603 -2.088 0.00 0.00 -0.310 N ATOM 27 H LIG 1 -5.826 2.058 -2.967 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 -6.298 2.123 -1.016 0.00 0.00 +0.244 C ATOM 29 C LIG 1 -6.203 1.376 0.269 0.00 0.00 +0.042 A ATOM 30 C LIG 1 -6.958 1.809 1.365 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -6.853 1.150 2.590 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -5.993 0.060 2.726 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -5.246 -0.386 1.631 0.00 0.00 -0.041 A ATOM 34 C LIG 1 -4.296 -1.545 1.738 0.00 0.00 +0.051 C ATOM 35 O LIG 1 -6.946 3.156 -1.123 0.00 0.00 -0.270 OA ATOM 36 C LIG 1 -5.348 0.268 0.392 0.00 0.00 -0.013 A ATOM 37 C LIG 1 -4.330 -2.348 0.433 0.00 0.00 +0.090 C ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 5