REMARK Name = BDB043052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.438 -1.560 2.929 0.00 0.00 +0.016 A ATOM 2 C LIG 1 -2.236 -1.199 1.611 0.00 0.00 +0.163 A ATOM 3 N LIG 1 -0.870 -0.963 1.469 0.00 0.00 -0.200 N ATOM 4 C LIG 1 -0.314 -0.592 0.220 0.00 0.00 +0.126 A ATOM 5 C LIG 1 -1.152 -0.469 -0.824 0.00 0.00 +0.087 A ATOM 6 C LIG 1 -2.618 -0.720 -0.595 0.00 0.00 +0.124 A ATOM 7 N LIG 1 -0.200 -1.159 2.643 0.00 0.00 -0.171 NA ATOM 8 N LIG 1 -3.108 -1.069 0.570 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 -1.152 -1.514 3.506 0.00 0.00 +0.140 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.066 -3.391 3.424 0.00 0.00 +0.009 C ATOM 11 C LIG 1 -3.721 -1.919 3.590 0.00 0.00 +0.037 C ENDBRANCH 1 11 BRANCH 6 12 ATOM 12 N LIG 1 -3.470 -0.565 -1.669 0.00 0.00 -0.329 N ATOM 13 H LIG 1 -3.111 -0.087 -2.484 0.00 0.00 +0.147 HD BRANCH 12 14 ATOM 14 C LIG 1 -4.919 -0.551 -1.530 0.00 0.00 +0.109 C BRANCH 14 15 ATOM 15 C LIG 1 -5.408 0.804 -0.986 0.00 0.00 +0.037 C ATOM 16 C LIG 1 -6.822 0.668 -0.404 0.00 0.00 +0.133 C ATOM 17 C LIG 1 -7.880 0.439 -1.510 0.00 0.00 +0.112 C ATOM 18 N LIG 1 -7.588 1.071 -2.809 0.00 0.00 -0.314 NA ATOM 19 H LIG 1 -7.129 0.407 -3.428 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 -6.749 2.254 -2.646 0.00 0.00 +0.081 C ATOM 21 C LIG 1 -5.371 1.903 -2.075 0.00 0.00 +0.023 C BRANCH 16 22 ATOM 22 O LIG 1 -7.143 1.861 0.322 0.00 0.00 -0.390 OA ATOM 23 H LIG 1 -6.498 1.940 1.048 0.00 0.00 +0.210 HD ENDBRANCH 16 22 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 6 12 BRANCH 4 24 ATOM 24 N LIG 1 1.068 -0.370 0.180 0.00 0.00 -0.323 N ATOM 25 H LIG 1 1.482 -0.647 1.079 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 1.932 -0.753 -0.934 0.00 0.00 +0.160 C BRANCH 26 27 ATOM 27 C LIG 1 3.367 -0.343 -0.790 0.00 0.00 +0.077 A ATOM 28 N LIG 1 4.393 -1.249 -0.952 0.00 0.00 -0.231 NA ATOM 29 C LIG 1 5.505 -0.578 -0.733 0.00 0.00 +0.150 A ATOM 30 N LIG 1 5.236 0.752 -0.441 0.00 0.00 -0.306 N ATOM 31 C LIG 1 6.213 1.699 -0.167 0.00 0.00 +0.096 A ATOM 32 C LIG 1 7.510 1.337 -0.161 0.00 0.00 -0.027 A ATOM 33 C LIG 1 7.820 -0.062 -0.475 0.00 0.00 +0.021 A ATOM 34 C LIG 1 6.876 -0.998 -0.752 0.00 0.00 +0.098 A ATOM 35 C LIG 1 3.876 0.903 -0.483 0.00 0.00 +0.117 A BRANCH 34 36 ATOM 36 C LIG 1 7.265 -2.414 -1.069 0.00 0.00 +0.421 C ATOM 37 F LIG 1 8.616 -2.597 -1.040 0.00 0.00 -0.166 F ATOM 38 F LIG 1 6.748 -3.308 -0.187 0.00 0.00 -0.166 F ATOM 39 F LIG 1 6.867 -2.795 -2.311 0.00 0.00 -0.166 F ENDBRANCH 34 36 BRANCH 32 40 ATOM 40 C LIG 1 8.646 2.235 0.091 0.00 0.00 +0.021 C ATOM 41 C LIG 1 8.601 3.202 1.247 0.00 0.00 +0.009 C ATOM 42 C LIG 1 9.508 2.010 1.309 0.00 0.00 +0.009 C ENDBRANCH 32 40 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 4 24 TORSDOF 10