REMARK Name = BDB031871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.071 0.437 -2.478 0.00 0.00 -0.041 A ATOM 2 C LIG 1 -2.421 -0.791 -2.247 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -1.151 -0.778 -1.661 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.479 0.388 -1.323 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.756 -0.045 -0.744 0.00 0.00 +0.154 A ATOM 6 N LIG 1 0.843 -1.378 -0.752 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 -1.103 1.620 -1.592 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -0.310 -1.789 -1.292 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -0.465 -2.786 -1.381 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 -2.384 1.623 -2.165 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -5.054 -1.491 1.235 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -4.877 -0.620 0.153 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -5.612 -0.829 -1.008 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -5.657 -0.129 -2.338 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -4.466 0.469 -3.062 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -6.706 -0.889 -3.117 0.00 0.00 +0.228 C ATOM 17 N LIG 1 -7.166 -1.904 -2.296 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -7.879 -2.556 -2.583 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -7.060 -0.636 -4.256 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -5.532 1.362 -2.455 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -6.535 -1.885 -1.051 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -6.754 -2.744 0.004 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -5.996 -2.535 1.157 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 -3.233 -0.578 2.458 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -4.377 -1.425 2.424 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 1.682 0.837 -0.304 0.00 0.00 -0.280 N ATOM 27 H LIG 1 1.503 1.829 -0.397 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 2.768 0.639 0.582 0.00 0.00 +0.166 A ATOM 29 C LIG 1 3.732 1.671 0.671 0.00 0.00 +0.162 A ATOM 30 C LIG 1 4.848 1.482 1.486 0.00 0.00 +0.079 A ATOM 31 C LIG 1 4.975 0.280 2.179 0.00 0.00 +0.127 A ATOM 32 C LIG 1 3.974 -0.663 2.085 0.00 0.00 +0.141 A ATOM 33 N LIG 1 2.892 -0.508 1.291 0.00 0.00 -0.235 NA BRANCH 31 34 ATOM 34 S LIG 1 6.351 -0.022 3.236 0.00 0.00 +0.062 S ATOM 35 O LIG 1 6.913 1.268 3.579 0.00 0.00 -0.153 OA ATOM 36 O LIG 1 5.916 -0.941 4.266 0.00 0.00 -0.153 OA BRANCH 34 37 ATOM 37 N LIG 1 7.455 -0.828 2.226 0.00 0.00 -0.183 NA ATOM 38 C LIG 1 8.076 -0.042 1.146 0.00 0.00 +0.131 C ATOM 39 C LIG 1 7.116 -2.204 1.820 0.00 0.00 +0.131 C ENDBRANCH 34 37 ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 3.474 2.807 -0.060 0.00 0.00 -0.492 OA ATOM 41 C LIG 1 4.436 3.853 0.004 0.00 0.00 +0.277 C ENDBRANCH 29 40 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7