REMARK Name = BDB015792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.654 -0.725 0.108 0.00 0.00 +0.145 A ATOM 2 N LIG 1 0.552 0.585 -0.123 0.00 0.00 -0.178 NA ATOM 3 C LIG 1 -0.696 1.072 -0.084 0.00 0.00 +0.326 A ATOM 4 N LIG 1 -1.801 0.363 0.188 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -1.641 -0.956 0.415 0.00 0.00 +0.081 A ATOM 6 C LIG 1 -0.402 -1.558 0.391 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.882 -1.703 0.740 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.086 -2.939 0.242 0.00 0.00 +0.098 A ATOM 9 N LIG 1 -4.236 -3.667 0.513 0.00 0.00 -0.318 N ATOM 10 C LIG 1 -4.370 -4.995 -0.066 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -5.267 -3.168 1.306 0.00 0.00 +0.251 A ATOM 12 O LIG 1 -6.303 -3.768 1.580 0.00 0.00 -0.268 OA ATOM 13 C LIG 1 -5.061 -1.797 1.838 0.00 0.00 +0.071 A ATOM 14 C LIG 1 -3.938 -1.125 1.558 0.00 0.00 +0.017 A ENDBRANCH 5 7 BRANCH 1 15 ATOM 15 N LIG 1 1.985 -1.209 0.100 0.00 0.00 -0.204 N ATOM 16 H LIG 1 2.097 -2.102 -0.380 0.00 0.00 +0.175 HD BRANCH 15 17 ATOM 17 S LIG 1 2.699 -1.333 1.617 0.00 0.00 +0.044 S ATOM 18 O LIG 1 3.209 -2.689 1.659 0.00 0.00 -0.155 OA ATOM 19 O LIG 1 1.798 -0.858 2.643 0.00 0.00 -0.155 OA BRANCH 17 20 ATOM 20 C LIG 1 4.107 -0.235 1.505 0.00 0.00 +0.188 C BRANCH 20 22 ATOM 21 C LIG 1 3.921 1.553 -0.278 0.00 0.00 +0.005 C ATOM 22 C LIG 1 3.765 1.216 1.198 0.00 0.00 +0.021 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 1 15 BRANCH 3 23 ATOM 23 O LIG 1 -0.912 2.428 -0.281 0.00 0.00 -0.418 OA BRANCH 23 24 ATOM 24 C LIG 1 0.067 3.107 -0.958 0.00 0.00 +0.202 A ATOM 25 C LIG 1 0.381 2.825 -2.286 0.00 0.00 +0.168 A ATOM 26 F LIG 1 -0.249 1.838 -2.939 0.00 0.00 -0.202 F ATOM 27 C LIG 1 1.343 3.572 -2.965 0.00 0.00 +0.042 A ATOM 28 C LIG 1 1.990 4.625 -2.315 0.00 0.00 +0.006 A ATOM 29 C LIG 1 1.666 4.925 -0.991 0.00 0.00 +0.042 A ATOM 30 C LIG 1 0.705 4.168 -0.324 0.00 0.00 +0.168 A ATOM 31 F LIG 1 0.401 4.477 0.945 0.00 0.00 -0.202 F ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 7