REMARK Name = BDB009716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.794 -0.371 1.023 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -2.067 0.366 0.885 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.750 0.194 -0.501 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.753 -1.295 -0.890 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.380 -1.987 -0.813 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.454 -1.565 -1.972 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.619 -1.637 0.478 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.234 -2.409 0.921 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -3.065 0.064 2.012 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -3.298 -1.232 2.505 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -4.238 -1.456 3.515 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -4.960 -0.389 4.041 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -6.117 -0.668 5.283 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -4.752 0.901 3.566 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.811 1.126 2.557 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.276 1.108 -1.633 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.035 1.165 -2.819 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.658 1.996 -3.876 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.602 2.031 -5.314 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -1.529 2.799 -3.773 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.772 2.766 -2.605 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.143 1.928 -1.548 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.192 0.124 2.034 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 0.966 -0.064 4.492 0.00 0.00 +0.006 C ATOM 25 C LIG 1 0.016 -0.558 3.411 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.649 0.014 1.492 0.00 0.00 +0.128 C BRANCH 26 27 ATOM 27 N LIG 1 2.494 1.110 1.974 0.00 0.00 -0.188 NA ATOM 28 H LIG 1 2.984 1.045 2.863 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 S LIG 1 2.773 2.470 1.055 0.00 0.00 +0.058 S ATOM 30 O LIG 1 1.505 2.903 0.511 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 3.592 3.346 1.861 0.00 0.00 -0.153 OA BRANCH 29 32 ATOM 32 C LIG 1 3.778 1.844 -0.266 0.00 0.00 +0.105 A ATOM 33 C LIG 1 5.145 1.648 -0.052 0.00 0.00 +0.032 A ATOM 34 C LIG 1 5.948 1.164 -1.090 0.00 0.00 +0.047 A ATOM 35 C LIG 1 5.389 0.885 -2.339 0.00 0.00 +0.120 A ATOM 36 C LIG 1 4.021 1.098 -2.544 0.00 0.00 +0.047 A ATOM 37 C LIG 1 3.212 1.584 -1.515 0.00 0.00 +0.032 A BRANCH 35 38 ATOM 38 O LIG 1 6.059 0.405 -3.431 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 7.459 0.204 -3.291 0.00 0.00 +0.277 C ENDBRANCH 35 38 ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 40 ATOM 40 C LIG 1 -1.563 -3.531 -0.824 0.00 0.00 +0.136 C BRANCH 40 41 ATOM 41 C LIG 1 -2.322 -4.092 -1.997 0.00 0.00 +0.306 C ATOM 42 O LIG 1 -2.522 -3.570 -3.079 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -2.780 -5.335 -1.747 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -3.220 -5.602 -2.582 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 12