REMARK Name = BDB017725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.761 1.014 -0.523 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -1.391 1.207 0.713 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -2.635 0.618 0.972 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -3.292 -0.165 0.011 0.00 0.00 +0.055 A ATOM 5 C LIG 1 -4.611 -0.746 0.352 0.00 0.00 +0.048 A ATOM 6 N LIG 1 -5.292 -1.501 -0.592 0.00 0.00 -0.343 N ATOM 7 H LIG 1 -4.720 -1.833 -1.369 0.00 0.00 +0.146 HD ATOM 8 C LIG 1 -6.413 -2.349 -0.225 0.00 0.00 +0.102 C ATOM 9 C LIG 1 -7.295 -1.599 0.769 0.00 0.00 +0.023 C ATOM 10 C LIG 1 -6.478 -1.102 1.968 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.139 -0.533 1.574 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -4.424 0.279 2.594 0.00 0.00 +0.254 A ATOM 13 O LIG 1 -4.882 0.463 3.717 0.00 0.00 -0.268 OA ATOM 14 C LIG 1 -2.648 -0.347 -1.219 0.00 0.00 +0.135 A ATOM 15 F LIG 1 -3.203 -1.104 -2.180 0.00 0.00 -0.205 F ATOM 16 N LIG 1 -3.223 0.815 2.225 0.00 0.00 -0.322 N ATOM 17 H LIG 1 -2.760 1.368 2.933 0.00 0.00 +0.169 HD ATOM 18 C LIG 1 -1.408 0.233 -1.489 0.00 0.00 +0.044 A ENDROOT BRANCH 1 19 ATOM 19 C LIG 1 0.576 1.659 -0.821 0.00 0.00 +0.119 C BRANCH 19 23 ATOM 20 N LIG 1 4.472 0.287 -0.619 0.00 0.00 -0.322 N ATOM 21 C LIG 1 4.028 0.624 -1.981 0.00 0.00 +0.121 C ATOM 22 C LIG 1 2.708 1.427 -1.938 0.00 0.00 +0.103 C ATOM 23 N LIG 1 1.578 0.705 -1.314 0.00 0.00 -0.295 NA ATOM 24 C LIG 1 2.055 -0.226 -0.267 0.00 0.00 +0.103 C ATOM 25 C LIG 1 3.410 0.134 0.389 0.00 0.00 +0.121 C BRANCH 20 28 ATOM 26 C LIG 1 8.018 -0.115 0.801 0.00 0.00 +0.091 A ATOM 27 S LIG 1 6.403 0.077 1.303 0.00 0.00 -0.063 S ATOM 28 C LIG 1 5.797 0.128 -0.315 0.00 0.00 +0.069 A ATOM 29 C LIG 1 6.852 -0.007 -1.204 0.00 0.00 +0.032 A ATOM 30 C LIG 1 8.123 -0.146 -0.570 0.00 0.00 +0.028 A BRANCH 26 32 ATOM 31 N LIG 1 10.014 -0.324 2.435 0.00 0.00 -0.190 NA ATOM 32 C LIG 1 9.113 -0.230 1.710 0.00 0.00 +0.106 C ENDBRANCH 26 32 ENDBRANCH 20 28 ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 4