REMARK Name = BDB013562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.736 1.333 0.016 0.00 0.00 -0.043 A ATOM 2 C LIG 1 -0.102 0.294 0.440 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.062 -0.296 -0.410 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -1.183 0.171 -1.734 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.189 -0.389 -2.698 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -0.358 1.221 -2.159 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.582 1.792 -1.299 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.766 2.004 0.918 0.00 0.00 +0.030 C BRANCH 8 9 ATOM 9 C LIG 1 3.209 1.951 0.352 0.00 0.00 +0.015 C BRANCH 9 10 ATOM 10 C LIG 1 3.698 0.575 -0.122 0.00 0.00 +0.059 C BRANCH 10 14 ATOM 11 N LIG 1 7.256 0.544 -0.798 0.00 0.00 -0.251 N ATOM 12 N LIG 1 6.761 1.020 -1.952 0.00 0.00 -0.065 NA ATOM 13 N LIG 1 5.442 1.068 -1.828 0.00 0.00 -0.135 NA ATOM 14 C LIG 1 5.114 0.627 -0.572 0.00 0.00 +0.083 A ATOM 15 C LIG 1 6.267 0.293 0.103 0.00 0.00 +0.133 A BRANCH 11 16 ATOM 16 C LIG 1 8.682 0.386 -0.620 0.00 0.00 +0.145 C BRANCH 16 18 ATOM 17 C LIG 1 9.038 -1.553 -2.229 0.00 0.00 +0.005 C ATOM 18 C LIG 1 9.163 -1.053 -0.797 0.00 0.00 +0.020 C ENDBRANCH 16 18 ENDBRANCH 11 16 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 8 9 BRANCH 8 19 ATOM 19 C LIG 1 1.699 1.707 2.430 0.00 0.00 +0.128 C BRANCH 19 20 ATOM 20 C LIG 1 2.365 0.435 2.879 0.00 0.00 +0.305 C ATOM 21 O LIG 1 1.940 -0.702 2.764 0.00 0.00 -0.251 OA BRANCH 20 22 ATOM 22 O LIG 1 3.567 0.650 3.449 0.00 0.00 -0.481 OA ATOM 23 H LIG 1 3.860 -0.246 3.717 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 3 24 ATOM 24 C LIG 1 -1.933 -1.403 0.155 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 N LIG 1 -3.334 -0.953 0.403 0.00 0.00 -0.169 NA ATOM 26 S LIG 1 -3.630 -0.554 2.043 0.00 0.00 +0.066 S ATOM 27 O LIG 1 -2.522 0.255 2.509 0.00 0.00 -0.153 OA ATOM 28 O LIG 1 -3.987 -1.768 2.744 0.00 0.00 -0.153 OA ATOM 29 C LIG 1 -5.035 0.486 1.986 0.00 0.00 +0.165 A ATOM 30 C LIG 1 -6.236 0.087 1.424 0.00 0.00 +0.150 A ATOM 31 C LIG 1 -7.347 0.922 1.508 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -7.192 2.155 2.116 0.00 0.00 +0.114 A ATOM 33 N LIG 1 -6.026 2.587 2.642 0.00 0.00 -0.261 NA ATOM 34 O LIG 1 -6.416 -1.119 0.812 0.00 0.00 -0.485 OA ATOM 35 C LIG 1 -5.692 -1.190 -0.429 0.00 0.00 +0.189 C ATOM 36 C LIG 1 -4.971 1.736 2.574 0.00 0.00 +0.143 A ATOM 37 C LIG 1 -4.339 -1.883 -0.207 0.00 0.00 +0.154 C BRANCH 35 38 ATOM 38 C LIG 1 -6.545 -2.016 -1.407 0.00 0.00 +0.042 C ATOM 39 C LIG 1 -7.883 -1.356 -1.713 0.00 0.00 +0.007 C ENDBRANCH 35 38 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 12