REMARK Name = BDB031984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.159 -0.984 0.607 0.00 0.00 +0.152 A ATOM 2 C LIG 1 0.364 -1.164 1.831 0.00 0.00 +0.057 A ATOM 3 C LIG 1 1.751 -1.648 2.126 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -0.501 -0.891 3.016 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -0.030 -1.018 4.145 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -1.820 -0.511 2.768 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -2.692 -0.335 3.927 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -2.347 -0.317 1.482 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.540 -0.589 0.428 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -2.079 -0.411 -0.947 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -2.652 -1.508 -1.540 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -2.954 -1.341 -2.494 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -2.042 0.676 -1.516 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -2.640 -2.848 -1.050 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -3.696 -3.346 -0.103 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -3.677 -3.831 -1.521 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -3.673 0.099 1.328 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -4.117 -0.331 0.511 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.048 1.477 1.295 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -5.321 1.816 0.804 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -6.111 0.848 0.312 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -5.786 3.128 0.796 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -4.972 4.135 1.305 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -5.640 6.102 1.305 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -3.712 3.829 1.819 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -3.257 2.505 1.823 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 0.542 -1.242 -0.562 0.00 0.00 -0.455 OA BRANCH 27 30 ATOM 28 C LIG 1 3.588 -0.031 -2.140 0.00 0.00 +0.053 A ATOM 29 C LIG 1 2.574 -0.873 -1.686 0.00 0.00 +0.070 A ATOM 30 C LIG 1 1.509 -0.340 -0.959 0.00 0.00 +0.131 A ATOM 31 C LIG 1 1.449 1.033 -0.704 0.00 0.00 +0.049 A ATOM 32 C LIG 1 2.485 1.877 -1.130 0.00 0.00 -0.045 A ATOM 33 C LIG 1 2.418 3.352 -0.867 0.00 0.00 +0.044 C ATOM 34 C LIG 1 3.555 1.333 -1.850 0.00 0.00 +0.028 A BRANCH 28 35 ATOM 35 N LIG 1 4.717 -0.571 -2.839 0.00 0.00 -0.206 N ATOM 36 H LIG 1 4.449 -1.389 -3.386 0.00 0.00 +0.175 HD BRANCH 35 37 ATOM 37 S LIG 1 5.983 -1.057 -1.829 0.00 0.00 +0.109 S ATOM 38 O LIG 1 5.703 -2.421 -1.452 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 6.299 -0.022 -0.878 0.00 0.00 -0.138 OA BRANCH 37 41 ATOM 40 C LIG 1 7.614 0.128 -3.603 0.00 0.00 +0.129 C ATOM 41 N LIG 1 7.196 -1.120 -2.972 0.00 0.00 -0.180 NA ATOM 42 H LIG 1 7.153 -1.946 -3.563 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 9