REMARK Name = BDB050868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.063 1.207 0.532 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.330 0.818 1.043 0.00 0.00 +0.219 C ATOM 3 N LIG 1 1.168 0.423 0.450 0.00 0.00 -0.303 N ATOM 4 H LIG 1 1.120 -0.418 -0.119 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 2.438 1.813 1.748 0.00 0.00 -0.275 OA BRANCH 2 8 ATOM 6 C LIG 1 4.869 0.613 0.743 0.00 0.00 +0.151 C ATOM 7 C LIG 1 4.513 -0.390 1.809 0.00 0.00 +0.057 C ATOM 8 C LIG 1 3.497 -0.044 0.747 0.00 0.00 +0.109 C BRANCH 7 9 ATOM 9 C LIG 1 5.172 -1.742 1.938 0.00 0.00 -0.042 A ATOM 10 C LIG 1 4.606 -2.925 1.434 0.00 0.00 +0.004 A ATOM 11 C LIG 1 5.236 -4.164 1.591 0.00 0.00 +0.000 A ATOM 12 C LIG 1 6.443 -4.252 2.276 0.00 0.00 +0.000 A ATOM 13 C LIG 1 7.013 -3.104 2.813 0.00 0.00 +0.000 A ATOM 14 C LIG 1 6.378 -1.869 2.651 0.00 0.00 +0.004 A ENDBRANCH 7 9 BRANCH 6 15 ATOM 15 S LIG 1 5.671 0.210 -0.819 0.00 0.00 -0.025 S ATOM 16 O LIG 1 5.767 -1.225 -0.972 0.00 0.00 -0.174 OA ATOM 17 O LIG 1 4.953 0.997 -1.806 0.00 0.00 -0.174 OA BRANCH 15 18 ATOM 18 C LIG 1 7.305 0.874 -0.708 0.00 0.00 +0.194 C BRANCH 18 19 ATOM 19 C LIG 1 8.121 0.200 0.372 0.00 0.00 +0.185 C BRANCH 19 20 ATOM 20 O LIG 1 9.445 0.730 0.401 0.00 0.00 -0.352 OA BRANCH 20 21 ATOM 21 C LIG 1 10.344 0.009 -0.437 0.00 0.00 +0.322 C BRANCH 21 23 ATOM 22 C LIG 1 12.546 -0.008 -1.255 0.00 0.00 +0.196 C ATOM 23 O LIG 1 11.601 0.675 -0.446 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 -1.242 0.282 0.175 0.00 0.00 +0.234 C ATOM 25 N LIG 1 -2.485 0.822 0.405 0.00 0.00 -0.308 N ATOM 26 H LIG 1 -2.579 1.704 0.898 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -1.069 -0.855 -0.263 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.735 0.111 0.112 0.00 0.00 +0.104 C BRANCH 28 29 ATOM 29 C LIG 1 -4.037 -0.839 1.294 0.00 0.00 +0.028 C BRANCH 29 30 ATOM 30 C LIG 1 -5.346 -1.649 1.213 0.00 0.00 -0.009 C ATOM 31 C LIG 1 -5.485 -2.534 2.471 0.00 0.00 +0.003 C ATOM 32 C LIG 1 -6.410 -3.739 2.287 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -7.452 -3.500 1.205 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -6.802 -3.224 -0.150 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -5.453 -2.503 -0.055 0.00 0.00 +0.003 C ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -4.862 1.151 -0.149 0.00 0.00 +0.163 C BRANCH 36 37 ATOM 37 O LIG 1 -4.946 2.042 0.975 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 -5.419 1.564 1.678 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 -4.610 1.956 -1.442 0.00 0.00 +0.145 C BRANCH 39 40 ATOM 40 O LIG 1 -4.698 1.079 -2.570 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 -4.205 1.511 -3.289 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 -5.538 3.164 -1.673 0.00 0.00 +0.037 C BRANCH 42 43 ATOM 43 C LIG 1 -7.035 2.852 -1.901 0.00 0.00 -0.015 C ATOM 44 C LIG 1 -7.663 3.948 -2.773 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -7.824 2.760 -0.593 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 -0.027 2.467 -0.346 0.00 0.00 +0.087 C BRANCH 46 47 ATOM 47 C LIG 1 0.117 2.178 -1.810 0.00 0.00 +0.051 A ATOM 48 N LIG 1 -1.032 2.050 -2.578 0.00 0.00 -0.252 NA ATOM 49 C LIG 1 -0.701 1.766 -3.818 0.00 0.00 +0.156 A ATOM 50 S LIG 1 0.976 1.672 -4.153 0.00 0.00 -0.084 S ATOM 51 C LIG 1 1.301 2.022 -2.507 0.00 0.00 +0.070 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 21