REMARK Name = BDB010629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.199 0.184 -0.129 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -0.150 1.497 0.104 0.00 0.00 +0.115 A ATOM 3 C LIG 1 1.032 2.079 0.540 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.146 3.357 0.936 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -0.006 4.024 0.868 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -1.207 3.565 0.444 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 2.070 1.201 0.500 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -1.298 2.278 0.033 0.00 0.00 +0.101 A ATOM 9 C LIG 1 1.571 0.084 0.033 0.00 0.00 +0.201 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 2.229 -1.084 -0.201 0.00 0.00 -0.295 N ATOM 11 C LIG 1 2.860 -1.318 -1.540 0.00 0.00 +0.105 C ATOM 12 C LIG 1 4.404 -1.124 -1.526 0.00 0.00 +0.139 C ATOM 13 O LIG 1 4.902 -0.673 -2.789 0.00 0.00 -0.375 OA ATOM 14 C LIG 1 4.400 0.593 -3.214 0.00 0.00 +0.160 C ATOM 15 C LIG 1 2.897 0.752 -3.004 0.00 0.00 +0.030 C ATOM 16 C LIG 1 4.902 -0.252 -0.373 0.00 0.00 +0.035 C ATOM 17 C LIG 1 4.416 -0.764 0.979 0.00 0.00 +0.022 C ATOM 18 C LIG 1 2.216 -0.581 -2.728 0.00 0.00 +0.027 C ATOM 19 C LIG 1 3.096 -1.534 0.906 0.00 0.00 +0.108 C ENDBRANCH 9 10 BRANCH 5 20 ATOM 20 C LIG 1 0.005 5.443 1.290 0.00 0.00 +0.220 A ATOM 21 N LIG 1 -1.131 6.156 1.212 0.00 0.00 -0.269 N ATOM 22 H LIG 1 -2.027 5.838 0.883 0.00 0.00 +0.174 HD ATOM 23 C LIG 1 -0.848 7.390 1.648 0.00 0.00 +0.440 A ATOM 24 O LIG 1 -1.634 8.320 1.722 0.00 0.00 -0.221 OA ATOM 25 O LIG 1 0.478 7.432 2.000 0.00 0.00 -0.295 OA ATOM 26 N LIG 1 1.006 6.123 1.748 0.00 0.00 -0.051 NA ENDBRANCH 5 20 BRANCH 8 27 ATOM 27 C LIG 1 -2.597 1.855 -0.472 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -2.785 1.560 -1.831 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -4.037 1.166 -2.303 0.00 0.00 +0.042 A ATOM 30 CL LIG 1 -4.236 0.781 -3.967 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 -5.125 1.077 -1.438 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -4.961 1.392 -0.091 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -3.708 1.784 0.386 0.00 0.00 +0.010 A ENDBRANCH 8 27 BRANCH 1 34 ATOM 34 C LIG 1 -0.685 -0.921 -0.460 0.00 0.00 +0.128 C BRANCH 34 39 ATOM 35 C LIG 1 -2.460 -4.842 2.999 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -2.106 -4.253 1.633 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -0.716 -3.589 1.649 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -0.807 -2.078 1.836 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -1.589 -1.395 0.696 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -2.692 -2.312 0.125 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -3.213 -3.290 1.170 0.00 0.00 +0.003 C ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 5