REMARK Name = BDB016550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.125 -1.169 -1.940 0.00 0.00 -0.293 N ATOM 2 C LIG 1 -0.714 -1.036 -1.805 0.00 0.00 +0.059 A ATOM 3 C LIG 1 -0.184 0.142 -1.275 0.00 0.00 +0.065 A ATOM 4 C LIG 1 1.200 0.325 -1.134 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.068 -0.695 -1.514 0.00 0.00 +0.106 A ATOM 6 C LIG 1 1.568 -1.881 -2.046 0.00 0.00 +0.030 A ATOM 7 C LIG 1 -1.093 1.215 -0.847 0.00 0.00 +0.265 A ATOM 8 O LIG 1 -0.624 2.268 -0.421 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 -2.449 0.965 -0.960 0.00 0.00 -0.254 N ATOM 10 C LIG 1 0.185 -2.047 -2.187 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -3.007 -0.190 -1.484 0.00 0.00 +0.333 A ATOM 12 O LIG 1 -4.231 -0.334 -1.554 0.00 0.00 -0.246 OA ENDROOT BRANCH 5 13 ATOM 13 S LIG 1 3.816 -0.453 -1.339 0.00 0.00 +0.059 S ATOM 14 O LIG 1 4.121 0.883 -1.798 0.00 0.00 -0.153 OA ATOM 15 O LIG 1 4.489 -1.616 -1.873 0.00 0.00 -0.153 OA BRANCH 13 16 ATOM 16 N LIG 1 3.987 -0.543 0.350 0.00 0.00 -0.181 NA ATOM 17 H LIG 1 4.363 -1.472 0.573 0.00 0.00 +0.149 HD BRANCH 16 18 ATOM 18 C LIG 1 4.862 0.508 0.955 0.00 0.00 +0.068 C ATOM 19 C LIG 1 4.551 0.907 2.384 0.00 0.00 +0.028 C ATOM 20 C LIG 1 4.290 1.872 1.267 0.00 0.00 +0.028 C BRANCH 18 21 ATOM 21 C LIG 1 6.326 0.400 0.571 0.00 0.00 +0.237 C ATOM 22 F LIG 1 6.720 -0.885 0.796 0.00 0.00 -0.247 F ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 5 13 BRANCH 1 24 ATOM 23 C LIG 1 -2.927 -3.456 -1.413 0.00 0.00 +0.027 C ATOM 24 C LIG 1 -2.716 -2.394 -2.484 0.00 0.00 +0.123 C ENDBRANCH 1 24 BRANCH 9 25 ATOM 25 C LIG 1 -3.359 1.959 -0.409 0.00 0.00 +0.194 C BRANCH 25 26 ATOM 26 C LIG 1 -3.677 1.639 1.024 0.00 0.00 +0.122 A ATOM 27 S LIG 1 -4.883 2.537 1.863 0.00 0.00 -0.054 S ATOM 28 C LIG 1 -4.553 1.558 3.235 0.00 0.00 +0.099 A ATOM 29 C LIG 1 -5.290 1.755 4.507 0.00 0.00 +0.075 C ATOM 30 N LIG 1 -3.615 0.656 3.039 0.00 0.00 -0.147 NA ATOM 31 N LIG 1 -3.105 0.704 1.758 0.00 0.00 -0.144 NA ENDBRANCH 25 26 ENDBRANCH 9 25 TORSDOF 7