REMARK Name = BDB050857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.967 1.535 -0.245 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.915 0.113 0.247 0.00 0.00 +0.219 C ATOM 3 N LIG 1 2.089 0.700 -0.674 0.00 0.00 -0.303 N ATOM 4 H LIG 1 1.909 0.151 -1.510 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 2.989 0.411 1.429 0.00 0.00 -0.275 OA BRANCH 2 8 ATOM 6 C LIG 1 5.240 -0.850 -0.217 0.00 0.00 +0.151 C ATOM 7 C LIG 1 4.563 -0.807 -1.561 0.00 0.00 +0.057 C ATOM 8 C LIG 1 3.741 -0.984 -0.294 0.00 0.00 +0.109 C BRANCH 7 9 ATOM 9 C LIG 1 4.615 -1.905 -2.594 0.00 0.00 -0.042 A ATOM 10 C LIG 1 3.456 -2.584 -3.007 0.00 0.00 +0.004 A ATOM 11 C LIG 1 3.501 -3.572 -3.994 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.711 -3.898 -4.598 0.00 0.00 +0.000 A ATOM 13 C LIG 1 5.872 -3.233 -4.217 0.00 0.00 +0.000 A ATOM 14 C LIG 1 5.820 -2.243 -3.232 0.00 0.00 +0.004 A ENDBRANCH 7 9 BRANCH 6 15 ATOM 15 S LIG 1 6.065 -2.361 0.310 0.00 0.00 -0.025 S ATOM 16 O LIG 1 5.166 -3.483 0.116 0.00 0.00 -0.174 OA ATOM 17 O LIG 1 7.381 -2.350 -0.297 0.00 0.00 -0.174 OA BRANCH 15 18 ATOM 18 C LIG 1 6.267 -2.185 2.066 0.00 0.00 +0.194 C BRANCH 18 19 ATOM 19 C LIG 1 7.225 -1.073 2.447 0.00 0.00 +0.185 C BRANCH 19 20 ATOM 20 O LIG 1 6.591 0.204 2.433 0.00 0.00 -0.352 OA BRANCH 20 21 ATOM 21 C LIG 1 5.841 0.498 3.608 0.00 0.00 +0.322 C BRANCH 21 23 ATOM 22 C LIG 1 7.653 1.331 4.883 0.00 0.00 +0.196 C ATOM 23 O LIG 1 6.383 1.606 4.317 0.00 0.00 -0.357 OA ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 6 15 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 24 ATOM 24 C LIG 1 -0.300 0.657 -0.205 0.00 0.00 +0.234 C ATOM 25 N LIG 1 -1.397 1.264 0.364 0.00 0.00 -0.308 N ATOM 26 H LIG 1 -1.290 2.120 0.897 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -0.326 -0.481 -0.672 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.712 0.621 0.421 0.00 0.00 +0.104 C BRANCH 28 29 ATOM 29 C LIG 1 -2.781 -0.242 1.701 0.00 0.00 +0.028 C BRANCH 29 30 ATOM 30 C LIG 1 -4.120 -0.962 1.964 0.00 0.00 -0.009 C ATOM 31 C LIG 1 -4.029 -1.759 3.279 0.00 0.00 +0.003 C ATOM 32 C LIG 1 -5.321 -2.515 3.578 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -5.718 -3.423 2.420 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -5.817 -2.647 1.112 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -4.529 -1.885 0.805 0.00 0.00 +0.003 C ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -3.820 1.705 0.339 0.00 0.00 +0.163 C BRANCH 36 37 ATOM 37 O LIG 1 -3.709 2.594 1.466 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 -4.091 2.133 2.234 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 -3.752 2.548 -0.961 0.00 0.00 +0.145 C BRANCH 39 40 ATOM 40 O LIG 1 -3.550 1.738 -2.114 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 -2.579 1.706 -2.262 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 -4.991 3.446 -1.166 0.00 0.00 +0.037 C BRANCH 42 43 ATOM 43 C LIG 1 -6.161 2.860 -1.987 0.00 0.00 -0.015 C ATOM 44 C LIG 1 -7.255 3.922 -2.148 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -6.766 1.596 -1.378 0.00 0.00 +0.007 C ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 36 39 ENDBRANCH 28 36 ENDBRANCH 25 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 0.778 2.758 -1.151 0.00 0.00 +0.087 C BRANCH 46 47 ATOM 47 C LIG 1 0.489 2.420 -2.583 0.00 0.00 +0.051 A ATOM 48 N LIG 1 -0.810 2.089 -2.944 0.00 0.00 -0.252 NA ATOM 49 C LIG 1 -0.852 1.821 -4.234 0.00 0.00 +0.156 A ATOM 50 S LIG 1 0.629 1.954 -5.082 0.00 0.00 -0.084 S ATOM 51 C LIG 1 1.401 2.407 -3.622 0.00 0.00 +0.070 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 21