REMARK Name = BDB030453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.285 0.889 -1.153 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.442 1.536 0.179 0.00 0.00 +0.256 A ATOM 3 O LIG 1 0.505 2.148 0.670 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -1.688 1.407 0.802 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -1.811 1.985 2.137 0.00 0.00 +0.154 C ATOM 6 C LIG 1 -2.788 0.749 0.220 0.00 0.00 +0.118 A ATOM 7 C LIG 1 -2.636 0.227 -1.027 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -1.352 0.292 -1.698 0.00 0.00 +0.025 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.733 -0.475 -1.779 0.00 0.00 +0.245 C ATOM 10 O LIG 1 -3.501 -1.419 -2.529 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -4.994 0.011 -1.641 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -5.214 0.631 -0.871 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -5.743 -0.523 -2.058 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -4.006 0.685 0.902 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -4.168 1.524 1.461 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.413 -0.438 1.684 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -5.468 -0.269 2.598 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -5.994 0.955 2.766 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -5.974 -1.324 3.351 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -5.431 -2.593 3.181 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -6.164 -4.189 4.290 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -4.399 -2.800 2.264 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -3.900 -1.729 1.512 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 1.052 0.983 -1.835 0.00 0.00 +0.078 C BRANCH 24 28 ATOM 25 C LIG 1 4.102 -0.539 -0.105 0.00 0.00 +0.084 A ATOM 26 C LIG 1 3.167 0.384 -0.585 0.00 0.00 +0.149 A ATOM 27 F LIG 1 3.353 1.688 -0.324 0.00 0.00 -0.203 F ATOM 28 C LIG 1 2.058 -0.025 -1.332 0.00 0.00 -0.006 A ATOM 29 C LIG 1 1.906 -1.393 -1.605 0.00 0.00 +0.007 A ATOM 30 C LIG 1 2.842 -2.319 -1.135 0.00 0.00 +0.002 A ATOM 31 C LIG 1 3.939 -1.893 -0.385 0.00 0.00 +0.027 A BRANCH 25 32 ATOM 32 N LIG 1 5.232 -0.072 0.644 0.00 0.00 -0.204 N ATOM 33 H LIG 1 5.088 0.845 1.065 0.00 0.00 +0.175 HD BRANCH 32 34 ATOM 34 S LIG 1 6.732 -0.137 -0.095 0.00 0.00 +0.109 S ATOM 35 O LIG 1 7.667 0.550 0.763 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 6.993 -1.466 -0.591 0.00 0.00 -0.138 OA BRANCH 34 38 ATOM 37 C LIG 1 6.436 2.283 -1.219 0.00 0.00 +0.129 C ATOM 38 N LIG 1 6.480 0.833 -1.438 0.00 0.00 -0.180 NA ATOM 39 H LIG 1 7.145 0.560 -2.163 0.00 0.00 +0.149 HD ENDBRANCH 34 38 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 8