REMARK Name = BDB044119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.507 0.570 -0.095 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.630 -0.317 0.195 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.515 -1.291 -0.075 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 2.825 0.138 0.697 0.00 0.00 +0.234 C ATOM 5 O LIG 1 3.019 1.321 0.974 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 3.872 -0.962 0.949 0.00 0.00 +0.166 C BRANCH 6 7 ATOM 7 N LIG 1 5.187 -0.334 0.956 0.00 0.00 -0.269 N ATOM 8 H LIG 1 5.359 0.397 1.633 0.00 0.00 +0.153 HD ATOM 9 C LIG 1 5.880 -0.159 -0.203 0.00 0.00 +0.401 C ATOM 10 O LIG 1 5.602 -0.682 -1.270 0.00 0.00 -0.226 OA BRANCH 9 11 ATOM 11 O LIG 1 6.895 0.702 0.027 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 7.804 1.077 -1.040 0.00 0.00 +0.107 C ATOM 13 C LIG 1 7.070 1.807 -2.170 0.00 0.00 +0.055 C ATOM 14 C LIG 1 8.586 -0.138 -1.554 0.00 0.00 +0.055 C ATOM 15 C LIG 1 8.792 2.054 -0.385 0.00 0.00 +0.055 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 3.551 -1.649 2.284 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 4.288 -2.956 2.458 0.00 0.00 -0.045 A ATOM 18 C LIG 1 5.558 -2.987 3.051 0.00 0.00 +0.004 A ATOM 19 C LIG 1 6.242 -4.195 3.195 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.666 -5.381 2.745 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.407 -5.361 2.149 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.720 -4.155 2.004 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 C LIG 1 -0.751 -0.321 -0.087 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -1.933 0.346 0.168 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -1.851 1.244 0.629 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -0.689 -1.528 -0.326 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.211 -0.360 0.377 0.00 0.00 +0.103 C BRANCH 27 28 ATOM 28 C LIG 1 -3.123 -1.240 1.661 0.00 0.00 +0.156 C BRANCH 28 29 ATOM 29 O LIG 1 -2.421 -0.536 2.707 0.00 0.00 -0.388 OA ATOM 30 H LIG 1 -2.988 0.205 3.013 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -4.435 -1.787 2.219 0.00 0.00 +0.199 C BRANCH 31 32 ATOM 32 S LIG 1 -5.577 -0.501 2.706 0.00 0.00 -0.026 S ATOM 33 O LIG 1 -4.797 0.526 3.375 0.00 0.00 -0.174 OA ATOM 34 O LIG 1 -6.389 -0.156 1.557 0.00 0.00 -0.174 OA BRANCH 32 35 ATOM 35 C LIG 1 -6.634 -1.285 3.938 0.00 0.00 +0.124 C ATOM 36 C LIG 1 -7.608 -0.262 4.516 0.00 0.00 +0.031 C ATOM 37 C LIG 1 -7.388 -2.475 3.357 0.00 0.00 +0.031 C ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 -3.591 -1.154 -0.899 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 -5.085 -1.173 -1.282 0.00 0.00 -0.009 C ATOM 40 C LIG 1 -5.616 0.218 -1.694 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -5.629 0.412 -3.207 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -6.522 -0.614 -3.905 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -6.589 -1.955 -3.175 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -5.312 -2.226 -2.389 0.00 0.00 +0.003 C ENDBRANCH 38 39 ENDBRANCH 27 38 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 45 ATOM 45 C LIG 1 0.704 1.250 -1.458 0.00 0.00 +0.032 C BRANCH 45 46 ATOM 46 C LIG 1 -0.242 2.416 -1.763 0.00 0.00 +0.004 C BRANCH 46 47 ATOM 47 C LIG 1 -0.191 3.593 -0.782 0.00 0.00 +0.019 C BRANCH 47 48 ATOM 48 C LIG 1 1.191 4.224 -0.594 0.00 0.00 +0.104 C BRANCH 48 51 ATOM 49 C LIG 1 2.109 6.157 -3.727 0.00 0.00 +0.109 C ATOM 50 C LIG 1 1.390 5.856 -2.438 0.00 0.00 +0.210 C ATOM 51 N LIG 1 1.777 4.683 -1.836 0.00 0.00 -0.316 N ATOM 52 H LIG 1 2.469 4.093 -2.280 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 0.527 6.603 -1.987 0.00 0.00 -0.276 OA ENDBRANCH 48 51 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 21