REMARK Name = BDB014621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.682 0.857 -0.094 0.00 0.00 -0.481 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.829 -1.124 -0.690 0.00 0.00 +0.147 A ATOM 3 C LIG 1 2.767 -0.504 -0.016 0.00 0.00 +0.147 A ATOM 4 C LIG 1 1.870 -1.315 0.692 0.00 0.00 +0.047 A ATOM 5 C LIG 1 2.027 -2.705 0.719 0.00 0.00 +0.004 A ATOM 6 C LIG 1 3.081 -3.308 0.041 0.00 0.00 +0.002 A ATOM 7 C LIG 1 3.985 -2.519 -0.666 0.00 0.00 +0.032 A BRANCH 2 8 ATOM 8 S LIG 1 5.024 -0.167 -1.589 0.00 0.00 +0.064 S ATOM 9 O LIG 1 6.095 -1.050 -2.015 0.00 0.00 -0.153 OA ATOM 10 O LIG 1 4.338 0.655 -2.561 0.00 0.00 -0.153 OA BRANCH 8 14 ATOM 11 C LIG 1 7.908 0.547 0.542 0.00 0.00 +0.097 C ATOM 12 C LIG 1 7.813 1.971 -0.026 0.00 0.00 +0.148 C ATOM 13 C LIG 1 6.627 1.885 -0.989 0.00 0.00 +0.142 C ATOM 14 N LIG 1 5.712 0.856 -0.413 0.00 0.00 -0.172 NA ATOM 15 C LIG 1 6.427 0.191 0.720 0.00 0.00 +0.130 C BRANCH 11 16 ATOM 16 N LIG 1 8.611 -0.389 -0.355 0.00 0.00 -0.324 NA ATOM 17 H LIG 1 8.000 -0.635 -1.144 0.00 0.00 +0.119 HD ATOM 18 H LIG 1 9.389 0.129 -0.777 0.00 0.00 +0.119 HD ENDBRANCH 11 16 BRANCH 12 19 ATOM 19 O LIG 1 9.028 2.351 -0.667 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 8.892 3.231 -1.058 0.00 0.00 +0.210 HD ENDBRANCH 12 19 ENDBRANCH 8 14 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 1.639 1.529 0.590 0.00 0.00 +0.324 C BRANCH 21 22 ATOM 22 C LIG 1 0.234 1.398 -0.015 0.00 0.00 +0.251 C ATOM 23 N LIG 1 -0.785 1.597 0.901 0.00 0.00 -0.310 N ATOM 24 H LIG 1 -0.563 1.509 1.885 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 0.017 1.131 -1.193 0.00 0.00 -0.272 OA BRANCH 23 26 ATOM 26 C LIG 1 -2.159 1.267 0.544 0.00 0.00 +0.136 C BRANCH 26 27 ATOM 27 C LIG 1 -2.398 -0.246 0.629 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 O LIG 1 -2.260 -0.656 2.005 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -3.183 -0.721 2.332 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 -3.774 -0.712 0.098 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 -4.873 -0.511 1.077 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 -5.957 -1.495 0.855 0.00 0.00 +0.120 C ATOM 33 C LIG 1 -6.967 -1.068 -0.180 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -7.472 0.239 -0.081 0.00 0.00 -0.042 A ATOM 35 C LIG 1 -8.463 0.680 -0.958 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -8.938 -0.181 -1.948 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -8.432 -1.478 -2.055 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.898 1.095 1.014 0.00 0.00 +0.051 C ATOM 39 C LIG 1 -7.452 -1.927 -1.168 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -5.370 0.891 1.070 0.00 0.00 +0.089 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 12