REMARK Name = BDB000488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.722 -1.730 0.246 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.918 -1.437 -0.530 0.00 0.00 -0.005 A ATOM 3 C LIG 1 1.914 -1.072 0.381 0.00 0.00 +0.124 A ATOM 4 C LIG 1 2.182 -0.082 1.327 0.00 0.00 +0.046 A ATOM 5 C LIG 1 3.438 0.541 1.378 0.00 0.00 +0.014 A ATOM 6 C LIG 1 4.459 0.193 0.484 0.00 0.00 +0.008 A ATOM 7 C LIG 1 4.175 -0.802 -0.465 0.00 0.00 +0.017 A BRANCH 6 8 ATOM 8 C LIG 1 5.803 0.810 0.489 0.00 0.00 +0.112 A ATOM 9 S LIG 1 6.223 2.098 1.567 0.00 0.00 -0.068 S ATOM 10 C LIG 1 7.787 2.133 0.908 0.00 0.00 +0.053 A ATOM 11 C LIG 1 8.856 3.057 1.359 0.00 0.00 +0.051 C ATOM 12 C LIG 1 10.185 2.567 0.785 0.00 0.00 +0.046 C ATOM 13 C LIG 1 9.984 2.101 -0.660 0.00 0.00 +0.231 C ATOM 14 O LIG 1 9.064 1.006 -0.773 0.00 0.00 -0.476 OA ATOM 15 C LIG 1 7.905 1.199 -0.094 0.00 0.00 +0.226 A ATOM 16 N LIG 1 6.783 0.439 -0.317 0.00 0.00 -0.205 NA ENDBRANCH 6 8 BRANCH 2 17 ATOM 17 C LIG 1 2.692 -2.506 -1.577 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 18 C LIG 1 4.148 -4.340 -0.564 0.00 0.00 +0.004 C ATOM 19 C LIG 1 2.756 -3.935 -1.029 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 2 17 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 -0.324 -1.498 1.185 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 -1.200 -0.317 0.781 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 -1.757 -0.471 -0.633 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 -2.631 0.616 -0.942 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.964 0.494 -0.659 0.00 0.00 +0.121 A ATOM 25 C LIG 1 -4.748 1.553 -1.129 0.00 0.00 +0.049 A ATOM 26 C LIG 1 -6.115 1.534 -0.900 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -7.119 2.574 -1.283 0.00 0.00 +0.036 C ATOM 28 C LIG 1 -8.425 1.779 -1.156 0.00 0.00 +0.013 C ATOM 29 C LIG 1 -8.194 0.730 -0.042 0.00 0.00 +0.030 C ATOM 30 C LIG 1 -6.716 0.484 -0.198 0.00 0.00 -0.040 A ATOM 31 C LIG 1 -5.948 -0.559 0.292 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -4.567 -0.553 0.053 0.00 0.00 +0.046 A BRANCH 29 33 ATOM 33 C LIG 1 -9.066 -0.508 -0.207 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 -10.512 -0.169 -0.001 0.00 0.00 +0.305 C ATOM 35 O LIG 1 -11.333 0.059 -0.873 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -10.854 -0.109 1.300 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -11.807 0.121 1.286 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12