REMARK Name = BDB044844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.687 0.130 1.608 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.387 0.698 0.661 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.504 -0.096 0.509 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.467 -1.050 0.850 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.275 1.798 0.119 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.568 0.261 -0.428 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.384 -0.989 -0.829 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.587 -2.014 -1.671 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.318 -3.371 -1.656 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.853 -4.269 -2.795 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.171 -3.659 -4.159 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.263 -2.133 -4.133 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.312 -1.521 -3.109 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.455 1.418 0.125 0.00 0.00 +0.137 C BRANCH 14 15 ATOM 15 O LIG 1 -4.361 1.873 -0.890 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -3.814 2.216 -1.622 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.259 1.034 1.375 0.00 0.00 +0.064 C BRANCH 17 18 ATOM 18 C LIG 1 -5.214 2.114 1.924 0.00 0.00 +0.120 C BRANCH 18 19 ATOM 19 C LIG 1 -4.534 3.411 2.425 0.00 0.00 +0.011 C ATOM 20 C LIG 1 -4.370 4.501 1.360 0.00 0.00 +0.010 C ATOM 21 C LIG 1 -5.352 4.006 3.583 0.00 0.00 +0.010 C ENDBRANCH 18 19 BRANCH 18 22 ATOM 22 O LIG 1 -6.241 2.405 0.981 0.00 0.00 -0.391 OA ATOM 23 H LIG 1 -5.822 2.384 0.093 0.00 0.00 +0.210 HD ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.980 0.686 1.223 0.00 0.00 -0.302 N ATOM 25 H LIG 1 2.065 1.693 1.319 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.728 0.073 0.238 0.00 0.00 +0.233 C ATOM 27 O LIG 1 2.443 -1.037 -0.212 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.939 0.876 -0.248 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 4.989 -0.052 -0.726 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 4.612 -0.831 -1.269 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 6.168 -0.508 0.347 0.00 0.00 +0.098 S ATOM 32 O LIG 1 7.012 -1.475 -0.308 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 6.700 0.691 0.949 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 5.254 -1.316 1.509 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 5.936 -1.386 2.845 0.00 0.00 +0.138 C ATOM 36 C LIG 1 5.320 -2.488 3.711 0.00 0.00 +0.177 C ATOM 37 O LIG 1 5.474 -3.799 3.147 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 5.519 -3.795 1.712 0.00 0.00 +0.177 C ATOM 39 C LIG 1 4.706 -2.654 1.095 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 3.546 1.873 -1.352 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 3.043 1.259 -2.641 0.00 0.00 -0.045 A ATOM 42 C LIG 1 1.671 1.093 -2.867 0.00 0.00 +0.004 A ATOM 43 C LIG 1 1.212 0.514 -4.051 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.120 0.096 -5.022 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.487 0.262 -4.812 0.00 0.00 +0.000 A ATOM 46 C LIG 1 3.946 0.843 -3.629 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 0.337 0.421 3.076 0.00 0.00 +0.058 C BRANCH 47 49 ATOM 48 C LIG 1 1.148 2.458 4.314 0.00 0.00 +0.004 C ATOM 49 C LIG 1 0.312 1.886 3.437 0.00 0.00 -0.032 C ENDBRANCH 47 49 ENDBRANCH 1 47 TORSDOF 19