REMARK Name = BDB013597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.181 -2.411 -0.334 0.00 0.00 -0.039 A ATOM 2 C LIG 1 0.288 -1.635 0.418 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.105 -1.685 0.205 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -1.619 -2.564 -0.768 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -3.093 -2.685 -1.040 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -0.726 -3.339 -1.523 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.653 -3.259 -1.314 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.695 -2.322 -0.145 0.00 0.00 +0.060 C BRANCH 8 12 ATOM 9 C LIG 1 4.346 1.046 -2.361 0.00 0.00 +0.017 A ATOM 10 C LIG 1 3.739 1.256 -1.118 0.00 0.00 +0.011 A ATOM 11 C LIG 1 3.206 0.184 -0.396 0.00 0.00 +0.005 A ATOM 12 C LIG 1 3.277 -1.124 -0.898 0.00 0.00 -0.039 A ATOM 13 C LIG 1 3.883 -1.325 -2.150 0.00 0.00 +0.005 A ATOM 14 C LIG 1 4.414 -0.253 -2.876 0.00 0.00 +0.011 A BRANCH 9 16 ATOM 15 C LIG 1 5.568 2.004 -4.426 0.00 0.00 +0.091 C ATOM 16 C LIG 1 4.896 2.224 -3.095 0.00 0.00 +0.160 C ATOM 17 O LIG 1 4.796 3.352 -2.612 0.00 0.00 -0.292 OA ENDBRANCH 9 16 ENDBRANCH 8 12 BRANCH 8 18 ATOM 18 C LIG 1 3.109 -2.385 1.336 0.00 0.00 +0.133 C BRANCH 18 19 ATOM 19 C LIG 1 4.594 -2.581 1.461 0.00 0.00 +0.306 C ATOM 20 O LIG 1 5.275 -3.392 0.856 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 5.149 -1.757 2.369 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 6.104 -1.977 2.350 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 -1.994 -0.796 1.062 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 N LIG 1 -1.514 0.609 1.113 0.00 0.00 -0.169 NA ATOM 25 S LIG 1 -1.773 1.446 2.553 0.00 0.00 +0.065 S ATOM 26 O LIG 1 -1.185 2.763 2.422 0.00 0.00 -0.153 OA ATOM 27 O LIG 1 -1.378 0.567 3.636 0.00 0.00 -0.153 OA ATOM 28 C LIG 1 -3.526 1.677 2.679 0.00 0.00 +0.147 A ATOM 29 C LIG 1 -4.390 1.704 1.580 0.00 0.00 +0.147 A ATOM 30 C LIG 1 -5.770 1.807 1.806 0.00 0.00 +0.047 A ATOM 31 C LIG 1 -6.282 1.925 3.099 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -5.418 1.918 4.188 0.00 0.00 +0.002 A ATOM 33 O LIG 1 -4.064 1.591 0.257 0.00 0.00 -0.486 OA ATOM 34 C LIG 1 -2.893 2.315 -0.145 0.00 0.00 +0.186 C ATOM 35 C LIG 1 -3.160 2.839 -1.556 0.00 0.00 +0.053 C ATOM 36 C LIG 1 -4.045 1.784 3.981 0.00 0.00 +0.032 A ATOM 37 C LIG 1 -1.683 1.371 -0.156 0.00 0.00 +0.154 C ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 8