REMARK Name = BDB062050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.371 0.946 -0.897 0.00 0.00 +0.145 A ATOM 2 C LIG 1 -1.304 -0.105 -0.911 0.00 0.00 +0.094 A ATOM 3 C LIG 1 -0.854 -1.429 -0.927 0.00 0.00 +0.030 A ATOM 4 C LIG 1 0.515 -1.701 -0.933 0.00 0.00 +0.027 A ATOM 5 C LIG 1 1.444 -0.657 -0.905 0.00 0.00 +0.055 A ATOM 6 C LIG 1 0.999 0.668 -0.924 0.00 0.00 +0.072 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 2.838 -1.008 -0.992 0.00 0.00 -0.192 N BRANCH 7 8 ATOM 8 S LIG 1 3.856 -0.249 0.155 0.00 0.00 +0.075 S ATOM 9 O LIG 1 4.276 1.032 -0.372 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 3.231 -0.342 1.459 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 C LIG 1 5.264 -1.334 0.187 0.00 0.00 +0.109 A ATOM 12 C LIG 1 6.467 -0.948 -0.404 0.00 0.00 +0.032 A ATOM 13 C LIG 1 7.557 -1.819 -0.359 0.00 0.00 +0.047 A ATOM 14 C LIG 1 7.459 -3.060 0.281 0.00 0.00 +0.120 A ATOM 15 C LIG 1 6.254 -3.429 0.882 0.00 0.00 +0.047 A ATOM 16 C LIG 1 5.154 -2.566 0.839 0.00 0.00 +0.032 A BRANCH 14 17 ATOM 17 O LIG 1 8.603 -3.809 0.248 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 8.578 -5.055 0.932 0.00 0.00 +0.277 C ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 19 ATOM 19 C LIG 1 3.373 -1.169 -2.372 0.00 0.00 +0.251 C BRANCH 19 20 ATOM 20 C LIG 1 4.006 0.036 -3.017 0.00 0.00 +0.324 C ATOM 21 O LIG 1 5.183 0.143 -3.326 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 3.139 1.038 -3.262 0.00 0.00 -0.479 OA ATOM 23 H LIG 1 3.703 1.772 -3.589 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 7 19 ENDBRANCH 5 7 BRANCH 2 24 ATOM 24 N LIG 1 -2.711 0.196 -0.838 0.00 0.00 -0.189 N BRANCH 24 25 ATOM 25 S LIG 1 -3.364 0.378 0.727 0.00 0.00 +0.075 S ATOM 26 O LIG 1 -4.712 0.897 0.626 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.399 1.022 1.595 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.515 -1.308 1.300 0.00 0.00 +0.109 A ATOM 29 C LIG 1 -4.690 -2.022 1.050 0.00 0.00 +0.032 A ATOM 30 C LIG 1 -4.816 -3.336 1.512 0.00 0.00 +0.047 A ATOM 31 C LIG 1 -3.779 -3.928 2.237 0.00 0.00 +0.120 A ATOM 32 C LIG 1 -2.618 -3.193 2.503 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -2.485 -1.880 2.049 0.00 0.00 +0.032 A BRANCH 31 34 ATOM 34 O LIG 1 -3.773 -5.200 2.738 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 -4.964 -5.962 2.575 0.00 0.00 +0.277 C ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 -3.569 -0.373 -1.898 0.00 0.00 +0.251 C BRANCH 36 37 ATOM 37 C LIG 1 -4.893 0.320 -2.091 0.00 0.00 +0.324 C ATOM 38 O LIG 1 -5.984 -0.233 -2.082 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 O LIG 1 -4.783 1.642 -2.317 0.00 0.00 -0.479 OA ATOM 40 H LIG 1 -5.699 1.986 -2.279 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 2 24 BRANCH 1 41 ATOM 41 O LIG 1 -0.852 2.229 -0.972 0.00 0.00 -0.485 OA BRANCH 41 42 ATOM 42 C LIG 1 -0.275 3.117 -0.011 0.00 0.00 +0.264 C BRANCH 42 46 ATOM 43 C LIG 1 -2.737 6.674 0.073 0.00 0.00 +0.120 A ATOM 44 C LIG 1 -1.709 6.545 -0.863 0.00 0.00 +0.046 A ATOM 45 C LIG 1 -0.909 5.400 -0.892 0.00 0.00 +0.010 A ATOM 46 C LIG 1 -1.121 4.366 0.028 0.00 0.00 -0.010 A ATOM 47 C LIG 1 -2.160 4.495 0.958 0.00 0.00 +0.010 A ATOM 48 C LIG 1 -2.961 5.642 0.983 0.00 0.00 +0.046 A BRANCH 43 50 ATOM 49 C LIG 1 -4.506 8.014 0.919 0.00 0.00 +0.277 C ATOM 50 O LIG 1 -3.444 7.843 -0.010 0.00 0.00 -0.495 OA ENDBRANCH 43 50 ENDBRANCH 42 46 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 18