REMARK Name = BDB045023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.303 1.950 -0.575 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -0.690 1.137 -0.023 0.00 0.00 +0.220 C ATOM 3 O LIG 1 -1.248 1.417 1.043 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -1.037 -0.160 -0.756 0.00 0.00 +0.090 C ATOM 5 C LIG 1 -2.442 -0.657 -0.372 0.00 0.00 +0.028 C ATOM 6 C LIG 1 -2.730 -2.020 -1.017 0.00 0.00 +0.089 C ATOM 7 C LIG 1 -1.610 -3.014 -0.676 0.00 0.00 +0.093 C ATOM 8 N LIG 1 -0.282 -2.513 -1.064 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -0.249 -2.395 -2.076 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 0.005 -1.231 -0.410 0.00 0.00 +0.093 C BRANCH 6 11 ATOM 11 C LIG 1 -4.085 -2.564 -0.570 0.00 0.00 +0.217 C ATOM 12 N LIG 1 -5.151 -1.769 -0.942 0.00 0.00 -0.315 N ATOM 13 H LIG 1 -4.998 -1.085 -1.673 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -4.220 -3.617 0.043 0.00 0.00 -0.275 OA BRANCH 12 15 ATOM 15 C LIG 1 -6.515 -2.184 -0.674 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 -7.524 -1.057 -0.928 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -8.951 -1.586 -0.785 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -7.305 0.122 0.024 0.00 0.00 +0.009 C ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 6 11 ENDBRANCH 2 4 BRANCH 1 19 ATOM 19 C LIG 1 0.962 1.700 -1.838 0.00 0.00 +0.077 C ATOM 20 C LIG 1 1.260 2.815 -2.814 0.00 0.00 +0.024 C ATOM 21 C LIG 1 0.227 1.790 -3.153 0.00 0.00 +0.024 C ENDBRANCH 1 19 BRANCH 1 22 ATOM 22 C LIG 1 0.909 2.960 0.302 0.00 0.00 +0.145 C BRANCH 22 29 ATOM 23 N LIG 1 3.487 1.158 2.233 0.00 0.00 -0.346 N ATOM 24 C LIG 1 4.321 1.869 1.398 0.00 0.00 +0.049 A ATOM 25 C LIG 1 3.504 2.649 0.571 0.00 0.00 +0.005 A ATOM 26 C LIG 1 4.114 3.488 -0.387 0.00 0.00 +0.010 A ATOM 27 C LIG 1 5.509 3.528 -0.492 0.00 0.00 +0.001 A ATOM 28 C LIG 1 6.300 2.739 0.336 0.00 0.00 +0.002 A ATOM 29 C LIG 1 2.142 2.380 0.929 0.00 0.00 -0.005 A ATOM 30 C LIG 1 5.722 1.896 1.291 0.00 0.00 +0.026 A ATOM 31 C LIG 1 2.178 1.468 1.966 0.00 0.00 +0.092 A BRANCH 23 32 ATOM 32 C LIG 1 3.896 0.231 3.277 0.00 0.00 +0.124 C BRANCH 32 33 ATOM 33 C LIG 1 3.705 -1.241 2.900 0.00 0.00 +0.049 C BRANCH 33 34 ATOM 34 C LIG 1 4.603 -1.700 1.758 0.00 0.00 +0.161 C BRANCH 34 36 ATOM 35 C LIG 1 6.851 -1.864 1.073 0.00 0.00 +0.193 C ATOM 36 O LIG 1 5.967 -1.498 2.124 0.00 0.00 -0.383 OA ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 11