REMARK Name = BDB016820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.430 0.747 0.478 0.00 0.00 -0.252 N ATOM 2 C LIG 1 1.695 0.246 -0.740 0.00 0.00 +0.161 C ATOM 3 C LIG 1 0.308 0.261 -0.230 0.00 0.00 +0.077 A ATOM 4 C LIG 1 0.233 0.636 1.072 0.00 0.00 +0.150 A ATOM 5 N LIG 1 -1.040 0.650 1.521 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 -1.771 0.265 0.480 0.00 0.00 +0.138 A ATOM 7 N LIG 1 -0.971 0.064 -0.655 0.00 0.00 -0.323 N ATOM 8 C LIG 1 1.543 0.943 1.585 0.00 0.00 +0.272 C ATOM 9 O LIG 1 1.794 1.318 2.720 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 6.634 1.314 -2.120 0.00 0.00 +0.047 C ATOM 11 C LIG 1 5.916 1.286 -0.795 0.00 0.00 -0.004 A ATOM 12 C LIG 1 6.596 1.510 0.442 0.00 0.00 +0.164 A ATOM 13 N LIG 1 5.854 1.490 1.607 0.00 0.00 -0.285 N ATOM 14 C LIG 1 6.762 1.740 2.614 0.00 0.00 +0.135 A ATOM 15 N LIG 1 7.961 1.898 2.090 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 6.413 1.812 4.050 0.00 0.00 +0.088 C ATOM 17 C LIG 1 4.485 1.250 1.646 0.00 0.00 +0.118 A ATOM 18 C LIG 1 3.801 1.014 0.506 0.00 0.00 +0.055 A ATOM 19 N LIG 1 7.856 1.754 0.726 0.00 0.00 -0.129 NA ATOM 20 C LIG 1 4.580 1.056 -0.742 0.00 0.00 +0.032 A ENDBRANCH 1 18 BRANCH 6 21 ATOM 21 C LIG 1 -3.187 0.083 0.442 0.00 0.00 -0.005 C ATOM 22 C LIG 1 -3.882 -1.234 0.180 0.00 0.00 +0.060 C ATOM 23 C LIG 1 -5.260 -1.335 0.877 0.00 0.00 +0.018 C ATOM 24 C LIG 1 -5.097 -1.567 2.391 0.00 0.00 +0.028 C ATOM 25 C LIG 1 -6.014 -2.552 0.303 0.00 0.00 +0.028 C ATOM 26 N LIG 1 -6.081 -0.143 0.580 0.00 0.00 -0.302 NA ATOM 27 H LIG 1 -6.356 -0.175 -0.401 0.00 0.00 +0.123 HD ATOM 28 C LIG 1 -5.447 1.162 0.852 0.00 0.00 +0.033 C ATOM 29 C LIG 1 -5.964 2.154 -0.212 0.00 0.00 +0.032 C ATOM 30 C LIG 1 -5.910 1.675 2.227 0.00 0.00 +0.032 C ATOM 31 C LIG 1 -3.938 1.153 0.772 0.00 0.00 +0.001 C ENDBRANCH 6 21 BRANCH 2 32 ATOM 32 C LIG 1 2.153 -1.140 -1.170 0.00 0.00 -0.021 A ATOM 33 C LIG 1 2.184 -2.219 -0.266 0.00 0.00 +0.007 A ATOM 34 C LIG 1 2.605 -3.486 -0.678 0.00 0.00 +0.020 A ATOM 35 C LIG 1 3.002 -3.690 -1.996 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 3.516 -5.250 -2.505 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 2.981 -2.637 -2.907 0.00 0.00 +0.020 A ATOM 38 C LIG 1 2.559 -1.369 -2.497 0.00 0.00 +0.007 A ENDBRANCH 2 32 BRANCH 7 39 ATOM 39 C LIG 1 -1.440 -0.205 -2.011 0.00 0.00 +0.083 C ATOM 40 C LIG 1 -0.797 0.699 -3.065 0.00 0.00 +0.030 C ATOM 41 C LIG 1 -1.309 -1.680 -2.381 0.00 0.00 +0.030 C ENDBRANCH 7 39 TORSDOF 4