REMARK Name = BDB003133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.683 -0.265 -0.269 0.00 0.00 +0.248 C ATOM 2 N LIG 1 -0.236 0.646 -1.208 0.00 0.00 -0.281 N ATOM 3 H LIG 1 -0.856 0.869 -1.976 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 -0.030 -0.772 0.635 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -4.782 -1.589 -0.639 0.00 0.00 +0.151 A ATOM 6 C LIG 1 -4.414 -0.274 -0.955 0.00 0.00 +0.168 A ATOM 7 C LIG 1 -3.097 0.197 -0.848 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -2.105 -0.686 -0.420 0.00 0.00 +0.039 A ATOM 9 C LIG 1 -2.453 -2.001 -0.080 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -3.778 -2.448 -0.189 0.00 0.00 +0.049 A BRANCH 6 11 ATOM 11 N LIG 1 -5.418 0.661 -1.421 0.00 0.00 +0.060 N ATOM 12 O LIG 1 -5.656 1.633 -0.692 0.00 0.00 -0.126 OA ATOM 13 O LIG 1 -5.903 0.459 -2.542 0.00 0.00 -0.126 OA ENDBRANCH 6 11 BRANCH 5 14 ATOM 14 O LIG 1 -6.102 -1.916 -0.747 0.00 0.00 -0.490 OA BRANCH 14 16 ATOM 15 C LIG 1 -6.890 -3.688 0.702 0.00 0.00 +0.048 C ATOM 16 C LIG 1 -6.491 -3.289 -0.708 0.00 0.00 +0.226 C ENDBRANCH 14 16 ENDBRANCH 5 14 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 C LIG 1 1.042 1.243 -1.279 0.00 0.00 +0.035 A ATOM 18 C LIG 1 2.046 1.058 -0.322 0.00 0.00 +0.046 A ATOM 19 C LIG 1 3.296 1.685 -0.449 0.00 0.00 +0.035 A ATOM 20 C LIG 1 3.532 2.508 -1.550 0.00 0.00 +0.023 A ATOM 21 C LIG 1 2.536 2.703 -2.508 0.00 0.00 +0.004 A ATOM 22 C LIG 1 1.298 2.075 -2.373 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 N LIG 1 4.241 1.433 0.566 0.00 0.00 -0.281 N ATOM 24 H LIG 1 3.942 0.813 1.310 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 5.532 1.917 0.685 0.00 0.00 +0.255 C ATOM 26 O LIG 1 6.066 2.677 -0.119 0.00 0.00 -0.269 OA BRANCH 25 27 ATOM 27 C LIG 1 6.252 1.452 1.874 0.00 0.00 +0.074 A ATOM 28 S LIG 1 5.550 0.391 3.026 0.00 0.00 -0.092 S ATOM 29 C LIG 1 6.963 0.379 3.986 0.00 0.00 +0.046 A ATOM 30 C LIG 1 7.958 1.164 3.449 0.00 0.00 +0.008 A ATOM 31 C LIG 1 7.547 1.782 2.233 0.00 0.00 +0.021 A ENDBRANCH 25 27 ENDBRANCH 19 23 ENDBRANCH 2 17 TORSDOF 7