REMARK Name = BDB013579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.947 -1.435 0.544 0.00 0.00 -0.043 A ATOM 2 C LIG 1 -0.087 -1.472 -0.402 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.382 -1.931 -0.082 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -1.635 -2.379 1.228 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.989 -2.852 1.675 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -0.594 -2.355 2.172 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.679 -1.893 1.835 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.323 -0.878 0.198 0.00 0.00 +0.030 C BRANCH 8 9 ATOM 9 C LIG 1 2.199 0.625 -0.169 0.00 0.00 +0.015 C BRANCH 9 10 ATOM 10 C LIG 1 3.512 1.358 -0.472 0.00 0.00 +0.059 C BRANCH 10 14 ATOM 11 N LIG 1 5.926 0.894 2.186 0.00 0.00 -0.252 N ATOM 12 N LIG 1 6.255 -0.087 1.325 0.00 0.00 -0.065 NA ATOM 13 N LIG 1 5.461 0.028 0.273 0.00 0.00 -0.135 NA ATOM 14 C LIG 1 4.589 1.062 0.503 0.00 0.00 +0.083 A ATOM 15 C LIG 1 4.874 1.628 1.724 0.00 0.00 +0.133 A BRANCH 11 17 ATOM 16 C LIG 1 7.801 2.009 3.319 0.00 0.00 +0.029 C ATOM 17 C LIG 1 6.634 1.044 3.438 0.00 0.00 +0.142 C ENDBRANCH 11 17 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 8 9 BRANCH 8 18 ATOM 18 C LIG 1 3.029 -1.722 -0.877 0.00 0.00 +0.128 C BRANCH 18 19 ATOM 19 C LIG 1 3.653 -2.956 -0.271 0.00 0.00 +0.305 C ATOM 20 O LIG 1 3.175 -4.077 -0.369 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 4.806 -2.722 0.397 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 5.118 -1.785 0.411 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 8 18 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 C LIG 1 -2.432 -1.896 -1.173 0.00 0.00 +0.144 C BRANCH 23 24 ATOM 24 N LIG 1 -3.340 -0.732 -1.207 0.00 0.00 -0.172 NA ATOM 25 S LIG 1 -2.694 0.811 -0.997 0.00 0.00 +0.061 S ATOM 26 O LIG 1 -1.577 0.968 -1.905 0.00 0.00 -0.153 OA ATOM 27 O LIG 1 -2.556 1.035 0.428 0.00 0.00 -0.153 OA ATOM 28 C LIG 1 -3.961 1.951 -1.555 0.00 0.00 +0.109 A ATOM 29 C LIG 1 -5.020 1.593 -2.410 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -5.972 2.578 -2.732 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -5.875 3.874 -2.220 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.826 4.213 -1.373 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -5.187 0.218 -3.000 0.00 0.00 +0.038 C ATOM 34 C LIG 1 -5.634 -0.837 -1.980 0.00 0.00 +0.022 C ATOM 35 C LIG 1 -3.873 3.255 -1.037 0.00 0.00 +0.029 A ATOM 36 C LIG 1 -4.719 -0.954 -0.763 0.00 0.00 +0.110 C ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10