REMARK Name = BDB022972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.688 0.442 -1.298 0.00 0.00 +0.220 C ATOM 2 N LIG 1 -0.403 0.634 -1.813 0.00 0.00 -0.292 N ATOM 3 C LIG 1 -0.278 0.828 -3.268 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -0.217 -0.516 -4.006 0.00 0.00 +0.028 C ATOM 5 C LIG 1 0.916 1.736 -3.606 0.00 0.00 +0.060 C ATOM 6 C LIG 1 2.162 1.328 -2.889 0.00 0.00 -0.005 A ATOM 7 C LIG 1 2.119 0.628 -1.700 0.00 0.00 +0.067 A ATOM 8 N LIG 1 3.237 0.278 -1.027 0.00 0.00 -0.218 NA ATOM 9 C LIG 1 4.418 0.636 -1.548 0.00 0.00 +0.216 A ATOM 10 N LIG 1 4.551 1.338 -2.679 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 3.420 1.672 -3.326 0.00 0.00 +0.120 A ATOM 12 C LIG 1 0.804 0.194 -1.096 0.00 0.00 +0.163 C ATOM 13 O LIG 1 -2.686 0.591 -2.007 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 17 ATOM 14 N LIG 1 -3.777 1.153 2.251 0.00 0.00 -0.299 NA ATOM 15 C LIG 1 -3.630 -0.279 1.944 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -3.180 -0.569 0.496 0.00 0.00 +0.045 C ATOM 17 C LIG 1 -1.825 0.123 0.198 0.00 0.00 +0.085 C ATOM 18 C LIG 1 -1.659 1.424 1.004 0.00 0.00 +0.029 C ATOM 19 C LIG 1 -3.011 2.039 1.371 0.00 0.00 +0.085 C BRANCH 16 20 ATOM 20 C LIG 1 -3.104 -2.060 0.182 0.00 0.00 -0.041 A ATOM 21 C LIG 1 -2.444 -2.970 1.023 0.00 0.00 +0.024 A ATOM 22 C LIG 1 -2.378 -4.324 0.685 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -1.564 -5.423 1.730 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.959 -4.791 -0.491 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.607 -3.896 -1.340 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -3.676 -2.542 -1.007 0.00 0.00 +0.004 A ENDBRANCH 16 20 BRANCH 14 28 ATOM 27 C LIG 1 -6.096 1.490 1.291 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -5.169 1.564 2.511 0.00 0.00 +0.050 C ATOM 29 C LIG 1 -5.240 2.963 3.137 0.00 0.00 +0.024 C ENDBRANCH 14 28 ENDBRANCH 1 17 BRANCH 9 30 ATOM 30 N LIG 1 5.607 0.296 -0.918 0.00 0.00 -0.310 N ATOM 31 H LIG 1 6.299 0.915 -1.332 0.00 0.00 +0.149 HD BRANCH 30 32 ATOM 32 C LIG 1 5.571 0.265 0.543 0.00 0.00 +0.077 C ATOM 33 C LIG 1 6.961 0.641 1.078 0.00 0.00 +0.050 C ATOM 34 C LIG 1 7.138 0.104 2.488 0.00 0.00 +0.161 C ATOM 35 O LIG 1 7.055 -1.318 2.560 0.00 0.00 -0.380 OA ATOM 36 C LIG 1 6.337 -1.940 1.494 0.00 0.00 +0.161 C ATOM 37 C LIG 1 5.137 -1.119 1.050 0.00 0.00 +0.050 C ENDBRANCH 30 32 ENDBRANCH 9 30 TORSDOF 5