REMARK Name = BDB044637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.690 -0.725 0.250 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.177 -1.387 -0.315 0.00 0.00 +0.153 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.024 0.034 1.158 0.00 0.00 +0.110 C ATOM 4 C LIG 1 1.562 -0.024 1.103 0.00 0.00 +0.104 C ATOM 5 C LIG 1 1.951 1.438 1.419 0.00 0.00 +0.147 C ATOM 6 C LIG 1 3.429 1.670 1.282 0.00 0.00 +0.046 C ATOM 7 C LIG 1 4.134 0.953 0.387 0.00 0.00 +0.118 C ATOM 8 C LIG 1 3.481 -0.028 -0.462 0.00 0.00 +0.042 C ATOM 9 N LIG 1 1.505 1.765 2.775 0.00 0.00 -0.264 NA ATOM 10 C LIG 1 0.283 1.409 2.995 0.00 0.00 +0.217 C ATOM 11 C LIG 1 2.266 -0.515 -0.147 0.00 0.00 -0.010 C ATOM 12 N LIG 1 -0.524 0.750 2.102 0.00 0.00 -0.225 NA BRANCH 7 13 ATOM 13 O LIG 1 5.469 1.138 0.126 0.00 0.00 -0.492 OA BRANCH 13 14 ATOM 14 C LIG 1 6.290 0.823 1.259 0.00 0.00 +0.230 C BRANCH 14 15 ATOM 15 C LIG 1 7.762 0.924 0.860 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 8.113 -0.056 -0.270 0.00 0.00 +0.087 C BRANCH 16 17 ATOM 17 N LIG 1 9.534 0.004 -0.631 0.00 0.00 -0.302 NA ATOM 18 C LIG 1 10.427 -0.524 0.405 0.00 0.00 +0.084 C ATOM 19 C LIG 1 11.714 -0.864 -0.345 0.00 0.00 +0.017 C ATOM 20 C LIG 1 11.344 -0.836 -1.823 0.00 0.00 +0.017 C ATOM 21 C LIG 1 9.828 -0.781 -1.833 0.00 0.00 +0.084 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 3 BRANCH 1 25 ATOM 22 C LIG 1 -4.863 -0.967 -0.518 0.00 0.00 +0.035 A ATOM 23 C LIG 1 -4.344 0.121 0.190 0.00 0.00 +0.025 A ATOM 24 C LIG 1 -2.970 0.223 0.450 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -2.076 -0.752 0.004 0.00 0.00 +0.032 A ATOM 26 C LIG 1 -2.610 -1.842 -0.701 0.00 0.00 +0.025 A ATOM 27 C LIG 1 -3.983 -1.950 -0.961 0.00 0.00 +0.025 A BRANCH 22 32 ATOM 28 O LIG 1 -6.553 -2.939 -1.954 0.00 0.00 -0.253 OA ATOM 29 C LIG 1 -6.985 -1.921 -1.418 0.00 0.00 +0.304 C ATOM 30 N LIG 1 -8.325 -1.689 -1.512 0.00 0.00 -0.296 N ATOM 31 H LIG 1 -8.771 -2.422 -2.052 0.00 0.00 +0.151 HD ATOM 32 N LIG 1 -6.256 -0.988 -0.740 0.00 0.00 -0.269 N ATOM 33 H LIG 1 -6.768 -0.207 -0.366 0.00 0.00 +0.156 HD BRANCH 30 34 ATOM 34 C LIG 1 -9.193 -0.627 -1.011 0.00 0.00 +0.074 C ATOM 35 C LIG 1 -8.878 0.749 -1.625 0.00 0.00 +0.022 C ATOM 36 C LIG 1 -9.174 1.911 -0.674 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -10.440 1.660 0.133 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -10.340 0.403 1.002 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -9.290 -0.602 0.519 0.00 0.00 +0.022 C ENDBRANCH 30 34 ENDBRANCH 22 32 ENDBRANCH 1 25 TORSDOF 9