REMARK Name = BDB009703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.145 -0.014 -0.415 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.165 -1.083 -0.496 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.538 -0.740 0.148 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.946 0.695 -0.219 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.877 1.765 0.061 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.767 2.087 1.565 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.471 1.335 -0.394 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.387 2.195 -0.610 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.365 -1.616 -1.922 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.607 -0.776 -3.021 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.804 -1.307 -4.300 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.770 -2.684 -4.493 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.014 -3.336 -6.065 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.540 -3.537 -3.418 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.342 -3.006 -2.140 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.720 -1.048 1.636 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.027 -1.047 2.167 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.259 -1.333 3.513 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.867 -1.321 4.124 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.200 -1.632 4.362 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.903 -1.647 3.856 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.668 -1.362 2.507 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.272 -0.403 -0.722 0.00 0.00 +0.095 C BRANCH 23 25 ATOM 24 C LIG 1 2.391 -1.124 -2.911 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.681 -0.002 -2.165 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.324 0.137 0.317 0.00 0.00 +0.093 C ATOM 27 C LIG 1 1.882 -0.057 1.768 0.00 0.00 +0.027 C BRANCH 26 28 ATOM 28 N LIG 1 3.592 -0.608 0.161 0.00 0.00 -0.190 NA ATOM 29 H LIG 1 3.706 -1.505 0.629 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 5.029 0.212 -0.098 0.00 0.00 +0.033 S ATOM 31 O LIG 1 4.863 1.057 -1.256 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 6.058 -0.803 -0.039 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 5.255 1.331 1.314 0.00 0.00 +0.148 C ATOM 34 C LIG 1 5.704 0.660 2.585 0.00 0.00 +0.029 C ATOM 35 C LIG 1 6.677 1.483 1.782 0.00 0.00 +0.029 C ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -2.213 3.066 -0.726 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -3.585 3.640 -0.486 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -4.313 3.463 0.473 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.967 4.458 -1.488 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -4.844 4.794 -1.207 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11