REMARK Name = BDB041796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.134 -0.431 -0.442 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.006 0.425 -1.375 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.412 -0.140 -1.722 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.051 0.410 -2.632 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.011 -1.123 -0.913 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.247 -1.670 0.123 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.565 -2.654 1.060 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.757 -2.535 2.151 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -2.704 -1.841 1.705 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -1.496 -1.678 2.550 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -2.954 -1.308 0.421 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 1.136 -1.998 -1.671 0.00 0.00 +0.034 A ATOM 13 C LIG 1 0.203 -1.196 -1.000 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -1.183 -1.357 -1.190 0.00 0.00 -0.036 A ATOM 15 C LIG 1 -1.616 -2.340 -2.093 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -0.692 -3.141 -2.765 0.00 0.00 +0.002 A ATOM 17 C LIG 1 0.679 -2.972 -2.555 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 3.601 -2.392 -1.909 0.00 0.00 +0.245 C ATOM 19 N LIG 1 2.493 -1.752 -1.400 0.00 0.00 -0.282 N ATOM 20 H LIG 1 2.690 -1.018 -0.719 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 3.610 -3.321 -2.708 0.00 0.00 -0.270 OA BRANCH 18 24 ATOM 22 C LIG 1 7.300 -2.440 -0.763 0.00 0.00 +0.035 C ATOM 23 C LIG 1 5.912 -2.709 -1.245 0.00 0.00 -0.020 C ATOM 24 C LIG 1 4.895 -1.829 -1.371 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 4.957 -0.342 -1.102 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 4.076 0.078 0.015 0.00 0.00 -0.296 NA ATOM 27 C LIG 1 4.655 -0.286 1.333 0.00 0.00 +0.100 C ATOM 28 C LIG 1 5.459 0.824 2.062 0.00 0.00 +0.100 C ATOM 29 N LIG 1 6.120 1.742 1.120 0.00 0.00 -0.293 NA ATOM 30 C LIG 1 5.095 2.414 0.289 0.00 0.00 +0.100 C ATOM 31 C LIG 1 3.851 1.539 -0.024 0.00 0.00 +0.100 C BRANCH 29 32 ATOM 32 C LIG 1 6.909 2.748 1.860 0.00 0.00 +0.108 C ATOM 33 C LIG 1 8.223 2.137 2.384 0.00 0.00 +0.181 C ATOM 34 O LIG 1 8.997 3.193 1.752 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 7.851 3.521 0.918 0.00 0.00 +0.181 C ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 36 ATOM 36 C LIG 1 -5.414 -3.790 0.962 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -5.874 -4.406 2.134 0.00 0.00 +0.028 A ATOM 38 C LIG 1 -6.680 -5.543 2.058 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -7.007 -6.085 0.816 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.519 -5.500 -0.353 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -5.715 -4.359 -0.283 0.00 0.00 +0.028 A ENDBRANCH 7 36 BRANCH 2 42 ATOM 42 N LIG 1 -3.256 1.782 -0.856 0.00 0.00 -0.297 N ATOM 43 H LIG 1 -4.185 2.180 -0.997 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -2.237 2.712 -0.717 0.00 0.00 +0.282 C ATOM 45 O LIG 1 -1.049 2.413 -0.780 0.00 0.00 -0.267 OA BRANCH 44 46 ATOM 46 C LIG 1 -2.708 4.132 -0.490 0.00 0.00 +0.216 A ATOM 47 N LIG 1 -1.774 5.079 -0.286 0.00 0.00 -0.219 NA ATOM 48 C LIG 1 -2.223 6.346 -0.093 0.00 0.00 +0.147 A ATOM 49 C LIG 1 -3.578 6.644 -0.095 0.00 0.00 +0.052 A ATOM 50 C LIG 1 -4.447 5.598 -0.313 0.00 0.00 +0.115 A ATOM 51 N LIG 1 -4.045 4.332 -0.512 0.00 0.00 -0.232 NA BRANCH 48 52 ATOM 52 C LIG 1 -1.210 7.453 0.166 0.00 0.00 +0.434 C ATOM 53 F LIG 1 -0.148 7.428 -0.688 0.00 0.00 -0.164 F ATOM 54 F LIG 1 -1.747 8.704 0.043 0.00 0.00 -0.164 F ATOM 55 F LIG 1 -0.690 7.403 1.425 0.00 0.00 -0.164 F ENDBRANCH 48 52 ENDBRANCH 44 46 ENDBRANCH 2 42 BRANCH 5 56 ATOM 56 C LIG 1 -6.470 -1.234 -1.016 0.00 0.00 +0.112 C ATOM 57 C LIG 1 -7.176 -0.133 -0.233 0.00 0.00 +0.025 C ENDBRANCH 5 56 TORSDOF 11