REMARK Name = BDB030717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.365 -2.031 1.227 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.132 -0.775 0.619 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -0.865 -0.448 0.128 0.00 0.00 +0.053 A ATOM 4 C LIG 1 0.188 -1.373 0.229 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -0.041 -2.623 0.822 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -1.309 -2.946 1.316 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.736 -4.755 2.894 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.305 -4.491 3.003 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -4.611 -4.660 1.708 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.369 -3.358 0.910 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.669 -2.315 1.708 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.705 -2.545 3.175 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.067 -3.148 3.581 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 1.472 -1.032 -0.273 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.732 0.177 -0.824 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 3.005 0.211 -1.189 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.579 -0.993 -0.880 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.615 -1.793 -0.298 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.962 -1.377 -1.135 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.862 -0.465 -1.634 0.00 0.00 -0.310 N ATOM 21 H LIG 1 6.752 -0.891 -1.858 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.363 -2.521 -0.915 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 5.629 0.915 -2.022 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 6.915 1.629 -2.442 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.862 1.853 -1.254 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 9.035 2.670 -1.606 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 9.838 3.013 -0.409 0.00 0.00 +0.112 C ATOM 28 C LIG 1 11.068 2.111 -0.219 0.00 0.00 +0.175 C ATOM 29 O LIG 1 11.979 2.156 -1.325 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 11.343 2.505 -2.564 0.00 0.00 +0.175 C ATOM 31 C LIG 1 9.885 2.023 -2.631 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -3.258 0.073 0.544 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -4.079 -0.372 0.955 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -3.328 1.347 0.041 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -2.419 2.047 -0.383 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.679 1.936 0.069 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -5.733 1.437 -0.704 0.00 0.00 +0.158 A ATOM 38 N LIG 1 -6.987 1.992 -0.638 0.00 0.00 -0.224 NA ATOM 39 C LIG 1 -7.142 3.081 0.162 0.00 0.00 +0.177 A ATOM 40 C LIG 1 -6.143 3.651 0.931 0.00 0.00 +0.048 A ATOM 41 C LIG 1 -4.884 3.063 0.877 0.00 0.00 +0.018 A BRANCH 37 42 ATOM 42 C LIG 1 -5.517 0.253 -1.633 0.00 0.00 +0.435 C ATOM 43 F LIG 1 -6.534 0.086 -2.529 0.00 0.00 -0.164 F ATOM 44 F LIG 1 -4.385 0.335 -2.382 0.00 0.00 -0.164 F ATOM 45 F LIG 1 -5.444 -0.927 -0.953 0.00 0.00 -0.164 F ENDBRANCH 37 42 BRANCH 39 46 ATOM 46 S LIG 1 -8.785 3.767 0.203 0.00 0.00 +0.011 S ATOM 47 O LIG 1 -9.198 3.779 1.595 0.00 0.00 -0.168 OA ATOM 48 O LIG 1 -8.753 4.991 -0.578 0.00 0.00 -0.168 OA ATOM 49 C LIG 1 -9.806 2.597 -0.652 0.00 0.00 +0.202 C ENDBRANCH 39 46 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 11