REMARK Name = BDB030472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.452 -0.370 1.944 0.00 0.00 +0.051 C ATOM 2 C LIG 1 3.597 -0.481 0.713 0.00 0.00 +0.036 A ATOM 3 C LIG 1 2.481 -1.479 0.817 0.00 0.00 +0.256 A ATOM 4 O LIG 1 2.359 -2.169 1.828 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 1.616 -1.562 -0.270 0.00 0.00 -0.310 N ATOM 6 C LIG 1 1.771 -0.768 -1.391 0.00 0.00 +0.104 A ATOM 7 C LIG 1 2.790 0.098 -1.501 0.00 0.00 +0.074 A ATOM 8 C LIG 1 3.756 0.255 -0.411 0.00 0.00 +0.053 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 2.871 0.936 -2.733 0.00 0.00 +0.245 C ATOM 10 O LIG 1 3.153 2.129 -2.691 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 2.678 0.292 -3.918 0.00 0.00 -0.325 N ATOM 12 H LIG 1 2.858 0.833 -4.755 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 2.688 -0.715 -3.996 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 8 14 ATOM 14 N LIG 1 4.765 1.204 -0.564 0.00 0.00 -0.311 N ATOM 15 H LIG 1 4.460 2.009 -1.135 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 6.111 0.900 -0.917 0.00 0.00 +0.067 A ATOM 17 C LIG 1 6.968 1.954 -1.279 0.00 0.00 +0.145 A ATOM 18 F LIG 1 6.479 3.202 -1.354 0.00 0.00 -0.204 F ATOM 19 C LIG 1 8.314 1.751 -1.572 0.00 0.00 +0.054 A ATOM 20 C LIG 1 8.836 0.465 -1.486 0.00 0.00 +0.016 A ATOM 21 I LIG 1 10.841 0.133 -1.911 0.00 0.00 -0.044 I ATOM 22 C LIG 1 8.019 -0.602 -1.110 0.00 0.00 +0.016 A ATOM 23 C LIG 1 6.667 -0.382 -0.818 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 8 14 BRANCH 5 24 ATOM 24 C LIG 1 0.484 -2.486 -0.196 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 C LIG 1 -0.758 -1.827 0.340 0.00 0.00 +0.012 A ATOM 26 C LIG 1 -1.733 -1.334 -0.521 0.00 0.00 +0.169 A ATOM 27 F LIG 1 -1.585 -1.437 -1.851 0.00 0.00 -0.201 F ATOM 28 C LIG 1 -2.864 -0.726 0.014 0.00 0.00 +0.175 A ATOM 29 N LIG 1 -3.086 -0.572 1.338 0.00 0.00 -0.236 NA ATOM 30 C LIG 1 -2.120 -1.043 2.159 0.00 0.00 +0.113 A ATOM 31 C LIG 1 -0.960 -1.667 1.716 0.00 0.00 +0.028 A BRANCH 28 32 ATOM 32 N LIG 1 -3.892 -0.236 -0.837 0.00 0.00 -0.187 N ATOM 33 H LIG 1 -3.607 -0.239 -1.816 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 -5.324 -1.098 -0.728 0.00 0.00 +0.111 S ATOM 35 O LIG 1 -5.003 -2.502 -0.637 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 -6.184 -0.585 -1.766 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 -5.876 -0.575 0.761 0.00 0.00 -0.171 NA ATOM 38 H LIG 1 -5.132 -0.742 1.448 0.00 0.00 +0.150 HD BRANCH 37 39 ATOM 39 C LIG 1 -6.706 0.646 1.020 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -6.203 1.989 0.411 0.00 0.00 +0.023 C ATOM 41 C LIG 1 -6.581 2.680 1.734 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -6.476 1.305 2.417 0.00 0.00 +0.023 C ATOM 43 C LIG 1 -8.172 0.317 0.741 0.00 0.00 +0.029 C ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 9