REMARK Name = BDB015516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.545 -0.538 0.290 0.00 0.00 +0.081 A ATOM 2 N LIG 1 0.028 0.375 -0.520 0.00 0.00 -0.194 NA ATOM 3 C LIG 1 1.237 0.071 -1.019 0.00 0.00 +0.326 A ATOM 4 N LIG 1 1.928 -1.041 -0.753 0.00 0.00 -0.178 NA ATOM 5 C LIG 1 1.302 -1.928 0.023 0.00 0.00 +0.145 A ATOM 6 C LIG 1 0.065 -1.736 0.589 0.00 0.00 +0.073 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -3.977 -0.475 4.058 0.00 0.00 +0.049 C ATOM 8 C LIG 1 -3.514 -0.185 2.665 0.00 0.00 +0.015 A ATOM 9 C LIG 1 -4.486 0.517 1.765 0.00 0.00 +0.254 A ATOM 10 O LIG 1 -5.612 0.791 2.172 0.00 0.00 -0.267 OA ATOM 11 N LIG 1 -4.017 0.820 0.488 0.00 0.00 -0.317 N ATOM 12 C LIG 1 -4.890 1.520 -0.442 0.00 0.00 +0.152 C ATOM 13 C LIG 1 -2.749 0.467 0.056 0.00 0.00 +0.098 A ATOM 14 C LIG 1 -1.878 -0.193 0.842 0.00 0.00 +0.017 A ATOM 15 C LIG 1 -2.295 -0.503 2.201 0.00 0.00 +0.020 A ENDBRANCH 1 14 BRANCH 5 16 ATOM 16 N LIG 1 2.053 -3.095 0.303 0.00 0.00 -0.203 N ATOM 17 H LIG 1 1.500 -3.913 0.546 0.00 0.00 +0.175 HD BRANCH 16 18 ATOM 18 S LIG 1 3.237 -2.881 1.488 0.00 0.00 +0.047 S ATOM 19 O LIG 1 2.631 -2.150 2.582 0.00 0.00 -0.155 OA ATOM 20 O LIG 1 3.793 -4.199 1.714 0.00 0.00 -0.155 OA BRANCH 18 21 ATOM 21 C LIG 1 4.533 -1.815 0.801 0.00 0.00 +0.151 C ATOM 22 C LIG 1 5.944 -2.223 1.128 0.00 0.00 +0.030 C ATOM 23 C LIG 1 5.387 -2.474 -0.248 0.00 0.00 +0.030 C ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 5 16 BRANCH 3 24 ATOM 24 O LIG 1 1.899 0.998 -1.815 0.00 0.00 -0.421 OA BRANCH 24 25 ATOM 25 C LIG 1 1.110 1.932 -2.440 0.00 0.00 +0.167 A ATOM 26 C LIG 1 0.135 1.571 -3.375 0.00 0.00 +0.168 A ATOM 27 F LIG 1 -0.077 0.280 -3.671 0.00 0.00 -0.202 F ATOM 28 C LIG 1 -0.626 2.540 -4.017 0.00 0.00 +0.080 A ATOM 29 C LIG 1 -0.390 3.878 -3.725 0.00 0.00 +0.126 A ATOM 30 F LIG 1 -1.117 4.821 -4.338 0.00 0.00 -0.205 F ATOM 31 C LIG 1 0.593 4.257 -2.814 0.00 0.00 +0.042 A ATOM 32 C LIG 1 1.356 3.280 -2.172 0.00 0.00 +0.052 A ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 6