REMARK Name = BDB034028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.096 0.068 1.778 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.926 0.842 0.998 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.563 1.174 0.103 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.496 -0.477 2.805 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.331 -0.160 1.209 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 0.699 1.794 -0.302 0.00 0.00 +0.213 C ATOM 7 N LIG 1 0.990 1.115 0.863 0.00 0.00 -0.304 N ATOM 8 H LIG 1 1.958 1.192 1.147 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -0.257 1.513 -1.020 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 1.213 3.794 -1.750 0.00 0.00 +0.013 C ATOM 11 C LIG 1 1.658 2.937 -0.576 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 1.137 -0.954 2.256 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 2.511 -1.330 1.785 0.00 0.00 +0.082 A ATOM 14 S LIG 1 3.624 -2.027 2.894 0.00 0.00 -0.072 S ATOM 15 C LIG 1 4.810 -2.120 1.650 0.00 0.00 +0.039 A ATOM 16 C LIG 1 4.271 -1.607 0.471 0.00 0.00 +0.078 A ATOM 17 C LIG 1 5.070 -1.591 -0.687 0.00 0.00 +0.029 A ATOM 18 C LIG 1 6.380 -2.085 -0.636 0.00 0.00 +0.006 A ATOM 19 C LIG 1 6.917 -2.597 0.552 0.00 0.00 -0.044 A ATOM 20 C LIG 1 6.125 -2.616 1.714 0.00 0.00 +0.021 A ATOM 21 N LIG 1 2.968 -1.143 0.567 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 8.338 -3.137 0.610 0.00 0.00 +0.013 C ATOM 23 C LIG 1 8.520 -4.342 -0.318 0.00 0.00 +0.012 C ATOM 24 C LIG 1 9.368 -2.049 0.299 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 -3.307 1.159 1.367 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 -3.747 2.481 0.683 0.00 0.00 +0.011 C ATOM 27 C LIG 1 -4.927 3.139 1.431 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -5.736 4.115 0.569 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -4.884 4.772 -0.509 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -4.265 3.741 -1.454 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -4.064 2.364 -0.814 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -4.243 -0.050 1.137 0.00 0.00 +0.126 C BRANCH 32 33 ATOM 33 N LIG 1 -4.092 -0.648 -0.183 0.00 0.00 -0.313 N ATOM 34 H LIG 1 -3.155 -0.682 -0.564 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -5.085 -1.419 -0.751 0.00 0.00 +0.219 C ATOM 36 O LIG 1 -6.192 -1.535 -0.218 0.00 0.00 -0.275 OA BRANCH 35 37 ATOM 37 C LIG 1 -4.694 -2.084 -2.086 0.00 0.00 +0.102 C ATOM 38 C LIG 1 -5.317 -3.460 -2.399 0.00 0.00 +0.095 C ATOM 39 N LIG 1 -4.031 -3.870 -3.016 0.00 0.00 -0.314 NA ATOM 40 H LIG 1 -3.988 -3.676 -4.020 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 -3.357 -2.845 -2.189 0.00 0.00 +0.095 C ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 11