REMARK Name = BDB044819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.927 -0.681 -1.136 0.00 0.00 +0.169 C ATOM 2 C LIG 1 0.195 -0.133 0.106 0.00 0.00 +0.234 C ATOM 3 O LIG 1 0.733 0.661 0.886 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -1.114 -0.448 0.335 0.00 0.00 -0.308 N ATOM 5 H LIG 1 -1.467 0.023 1.159 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -1.905 -1.573 -0.183 0.00 0.00 +0.113 C ATOM 7 C LIG 1 -2.955 -1.148 -1.243 0.00 0.00 +0.243 C ATOM 8 C LIG 1 -3.763 0.111 -0.927 0.00 0.00 +0.338 C ATOM 9 O LIG 1 -4.976 0.093 -0.750 0.00 0.00 -0.248 OA ATOM 10 O LIG 1 -2.990 1.230 -0.995 0.00 0.00 -0.458 OA ATOM 11 C LIG 1 -3.679 2.470 -1.276 0.00 0.00 +0.190 C ATOM 12 C LIG 1 -2.658 3.509 -1.804 0.00 0.00 +0.047 C ATOM 13 C LIG 1 -1.489 2.924 -2.617 0.00 0.00 +0.014 C ATOM 14 C LIG 1 -0.269 2.685 -1.721 0.00 0.00 +0.069 C ATOM 15 S LIG 1 1.083 1.798 -2.571 0.00 0.00 -0.158 S ATOM 16 C LIG 1 0.512 0.062 -2.416 0.00 0.00 +0.100 C ENDROOT BRANCH 1 18 ATOM 17 C LIG 1 2.954 -1.556 -0.072 0.00 0.00 +0.219 C ATOM 18 N LIG 1 2.369 -0.615 -0.895 0.00 0.00 -0.303 N ATOM 19 H LIG 1 2.774 0.320 -0.920 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 2.369 -2.570 0.295 0.00 0.00 -0.275 OA BRANCH 17 21 ATOM 21 C LIG 1 4.374 -1.238 0.362 0.00 0.00 +0.100 C BRANCH 21 22 ATOM 22 C LIG 1 4.486 -1.598 1.843 0.00 0.00 +0.179 C BRANCH 22 23 ATOM 23 S LIG 1 5.735 -0.688 2.744 0.00 0.00 -0.025 S ATOM 24 O LIG 1 6.945 -0.703 1.944 0.00 0.00 -0.174 OA ATOM 25 O LIG 1 5.763 -1.284 4.069 0.00 0.00 -0.174 OA BRANCH 23 27 ATOM 26 C LIG 1 5.712 1.936 1.788 0.00 0.00 +0.035 C ATOM 27 C LIG 1 5.177 1.064 2.937 0.00 0.00 +0.079 C ATOM 28 C LIG 1 3.652 1.157 3.004 0.00 0.00 +0.035 C ATOM 29 C LIG 1 5.765 1.601 4.255 0.00 0.00 +0.035 C ENDBRANCH 23 27 ENDBRANCH 22 23 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 5.353 -2.039 -0.511 0.00 0.00 +0.049 C BRANCH 30 31 ATOM 31 C LIG 1 5.779 -1.264 -1.734 0.00 0.00 -0.047 A ATOM 32 C LIG 1 5.073 -1.374 -2.938 0.00 0.00 +0.003 A ATOM 33 C LIG 1 5.468 -0.636 -4.055 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.565 0.218 -3.978 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.270 0.338 -2.781 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.879 -0.399 -1.665 0.00 0.00 +0.003 A ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 18 BRANCH 7 37 ATOM 37 O LIG 1 -3.843 -2.225 -1.553 0.00 0.00 -0.379 OA ATOM 38 H LIG 1 -4.703 -2.032 -1.115 0.00 0.00 +0.211 HD ENDBRANCH 7 37 BRANCH 6 39 ATOM 39 C LIG 1 -2.465 -2.371 1.020 0.00 0.00 +0.029 C BRANCH 39 40 ATOM 40 C LIG 1 -2.698 -3.886 0.803 0.00 0.00 -0.009 C ATOM 41 C LIG 1 -1.405 -4.661 0.484 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.679 -6.145 0.211 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -2.882 -6.701 0.970 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -3.083 -5.961 2.285 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -3.397 -4.483 2.049 0.00 0.00 +0.003 C ENDBRANCH 39 40 ENDBRANCH 6 39 BRANCH 11 46 ATOM 46 C LIG 1 -4.422 3.006 -0.024 0.00 0.00 +0.129 C BRANCH 46 47 ATOM 47 N LIG 1 -5.115 4.300 -0.204 0.00 0.00 -0.295 NA ATOM 48 C LIG 1 -5.710 4.736 1.088 0.00 0.00 +0.112 C ATOM 49 C LIG 1 -6.513 6.037 0.940 0.00 0.00 +0.175 C ATOM 50 O LIG 1 -7.552 5.895 -0.041 0.00 0.00 -0.377 OA ATOM 51 C LIG 1 -6.990 5.525 -1.303 0.00 0.00 +0.175 C ATOM 52 C LIG 1 -6.208 4.205 -1.204 0.00 0.00 +0.112 C ENDBRANCH 46 47 ENDBRANCH 11 46 TORSDOF 12