REMARK Name = BDB033005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.650 -1.705 -1.373 0.00 0.00 +0.046 A ATOM 2 C LIG 1 -4.475 -0.561 -1.453 0.00 0.00 +0.058 A ATOM 3 C LIG 1 -3.961 0.657 -1.928 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -2.610 0.761 -2.256 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.767 -0.348 -2.129 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -2.289 -1.570 -1.678 0.00 0.00 +0.037 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -4.574 -5.281 -0.541 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -3.609 -4.181 -0.906 0.00 0.00 +0.214 C ATOM 9 N LIG 1 -4.224 -2.947 -0.997 0.00 0.00 -0.285 N ATOM 10 H LIG 1 -5.243 -2.943 -0.913 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 -2.425 -4.424 -1.111 0.00 0.00 -0.276 OA ENDBRANCH 1 9 BRANCH 2 12 ATOM 12 C LIG 1 -5.913 -0.636 -1.079 0.00 0.00 +0.251 C ATOM 13 N LIG 1 -6.542 0.399 -0.435 0.00 0.00 -0.261 N ATOM 14 H LIG 1 -7.552 0.410 -0.513 0.00 0.00 +0.157 HD ATOM 15 O LIG 1 -6.557 -1.627 -1.427 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -6.086 1.191 0.590 0.00 0.00 +0.167 A ATOM 17 S LIG 1 -4.603 0.919 1.383 0.00 0.00 -0.028 S ATOM 18 C LIG 1 -4.945 2.209 2.440 0.00 0.00 +0.187 A ATOM 19 C LIG 1 -6.178 2.762 2.156 0.00 0.00 +0.078 A ATOM 20 C LIG 1 -6.871 3.891 2.834 0.00 0.00 +0.068 C ATOM 21 N LIG 1 -6.833 2.143 1.095 0.00 0.00 -0.227 NA BRANCH 18 22 ATOM 22 N LIG 1 -4.009 2.583 3.459 0.00 0.00 +0.065 N ATOM 23 O LIG 1 -3.042 1.839 3.661 0.00 0.00 -0.126 OA ATOM 24 O LIG 1 -4.242 3.631 4.073 0.00 0.00 -0.126 OA ENDBRANCH 18 22 ENDBRANCH 13 16 ENDBRANCH 2 12 BRANCH 5 25 ATOM 25 C LIG 1 -0.325 -0.172 -2.466 0.00 0.00 +0.244 C ATOM 26 N LIG 1 0.381 -1.304 -2.811 0.00 0.00 -0.309 N ATOM 27 H LIG 1 -0.107 -2.176 -2.975 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 0.170 0.949 -2.443 0.00 0.00 -0.270 OA BRANCH 26 29 ATOM 29 C LIG 1 1.768 -1.233 -3.233 0.00 0.00 +0.132 C BRANCH 29 30 ATOM 30 C LIG 1 2.732 -0.872 -2.101 0.00 0.00 +0.178 C BRANCH 30 31 ATOM 31 O LIG 1 4.072 -1.112 -2.542 0.00 0.00 -0.376 OA BRANCH 31 32 ATOM 32 C LIG 1 5.051 -0.722 -1.576 0.00 0.00 +0.188 C BRANCH 32 33 ATOM 33 C LIG 1 5.255 -1.792 -0.502 0.00 0.00 +0.188 C BRANCH 33 34 ATOM 34 O LIG 1 6.269 -1.392 0.418 0.00 0.00 -0.375 OA BRANCH 34 35 ATOM 35 C LIG 1 5.794 -1.122 1.739 0.00 0.00 +0.188 C BRANCH 35 36 ATOM 36 C LIG 1 4.890 0.114 1.838 0.00 0.00 +0.188 C BRANCH 36 37 ATOM 37 O LIG 1 5.468 1.294 1.276 0.00 0.00 -0.376 OA BRANCH 37 38 ATOM 38 C LIG 1 6.528 1.840 2.062 0.00 0.00 +0.174 C BRANCH 38 39 ATOM 39 C LIG 1 7.005 3.139 1.402 0.00 0.00 +0.105 C BRANCH 39 40 ATOM 40 N LIG 1 8.018 3.828 2.201 0.00 0.00 -0.328 NA ATOM 41 H LIG 1 8.315 4.666 1.701 0.00 0.00 +0.118 HD ATOM 42 H LIG 1 7.597 4.155 3.070 0.00 0.00 +0.118 HD ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 5 25 TORSDOF 17