REMARK Name = BDB050890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.515 -0.582 -0.357 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.498 0.508 -0.266 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -3.061 0.702 -1.085 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.365 1.518 0.666 0.00 0.00 +0.214 C ATOM 5 O LIG 1 -1.506 1.514 1.541 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.373 2.630 0.481 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.265 3.675 1.589 0.00 0.00 +0.064 C BRANCH 7 8 ATOM 8 C LIG 1 -4.204 4.807 1.361 0.00 0.00 +0.036 A ATOM 9 N LIG 1 -3.798 6.046 0.932 0.00 0.00 -0.348 N ATOM 10 H LIG 1 -2.849 6.334 0.734 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -4.910 6.831 0.825 0.00 0.00 +0.196 A ATOM 12 N LIG 1 -5.997 6.176 1.161 0.00 0.00 -0.244 NA ATOM 13 C LIG 1 -5.570 4.920 1.507 0.00 0.00 +0.133 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 -2.227 -1.847 -0.888 0.00 0.00 +0.028 C BRANCH 14 15 ATOM 15 C LIG 1 -1.849 -3.154 -0.160 0.00 0.00 -0.009 C ATOM 16 C LIG 1 -2.400 -3.190 1.277 0.00 0.00 +0.003 C ATOM 17 C LIG 1 -2.090 -4.515 1.972 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -2.598 -5.706 1.168 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -2.063 -5.684 -0.260 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -2.375 -4.362 -0.956 0.00 0.00 +0.003 C ENDBRANCH 14 15 ENDBRANCH 1 14 BRANCH 1 21 ATOM 21 C LIG 1 -0.299 -0.139 -1.237 0.00 0.00 +0.165 C BRANCH 21 22 ATOM 22 O LIG 1 0.157 1.165 -0.862 0.00 0.00 -0.387 OA ATOM 23 H LIG 1 0.254 1.186 0.119 0.00 0.00 +0.210 HD ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 0.869 -1.159 -1.222 0.00 0.00 +0.167 C BRANCH 24 25 ATOM 25 O LIG 1 0.636 -2.150 -2.240 0.00 0.00 -0.388 OA ATOM 26 H LIG 1 0.691 -1.715 -3.110 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 2.249 -0.542 -1.446 0.00 0.00 +0.218 C BRANCH 27 28 ATOM 28 S LIG 1 3.015 -0.150 0.126 0.00 0.00 +0.032 S ATOM 29 O LIG 1 2.140 0.711 0.888 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 3.563 -1.358 0.701 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 N LIG 1 4.301 0.822 -0.356 0.00 0.00 -0.194 NA ATOM 32 H LIG 1 4.382 1.631 0.263 0.00 0.00 +0.148 HD BRANCH 31 33 ATOM 33 C LIG 1 5.558 0.157 -0.728 0.00 0.00 +0.105 C BRANCH 33 34 ATOM 34 C LIG 1 6.445 1.118 -1.521 0.00 0.00 +0.017 C BRANCH 34 36 ATOM 35 C LIG 1 7.747 2.039 0.476 0.00 0.00 +0.004 C ATOM 36 C LIG 1 6.917 2.359 -0.757 0.00 0.00 -0.002 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 16