REMARK Name = BDB050972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.352 -2.241 -0.944 0.00 0.00 +0.200 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.447 -0.925 0.057 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.785 -0.161 -0.102 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.029 -2.194 -0.283 0.00 0.00 +0.230 C ATOM 5 O LIG 1 -1.694 -3.204 -0.078 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.717 -0.604 0.720 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.787 -1.264 2.123 0.00 0.00 +0.163 C BRANCH 7 8 ATOM 8 O LIG 1 -1.550 -0.999 2.834 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 -0.848 -1.205 2.189 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.943 -0.802 3.046 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 O LIG 1 -3.767 -1.496 4.299 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 -2.806 -1.445 4.477 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -3.963 0.702 3.383 0.00 0.00 +0.037 C BRANCH 13 15 ATOM 14 C LIG 1 -6.354 1.279 2.729 0.00 0.00 +0.007 C ATOM 15 C LIG 1 -4.871 1.567 2.487 0.00 0.00 -0.015 C ATOM 16 C LIG 1 -4.592 3.051 2.744 0.00 0.00 +0.007 C ENDBRANCH 13 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -3.949 -0.922 -0.158 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -4.112 0.021 -1.376 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -3.277 -0.405 -2.603 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -4.115 -1.043 -3.705 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -5.211 -0.104 -4.205 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.809 0.770 -3.104 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -5.609 0.159 -1.724 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.415 -1.890 -0.015 0.00 0.00 -0.305 N ATOM 25 H LIG 1 2.135 -2.595 0.139 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.719 -0.574 0.273 0.00 0.00 +0.233 C ATOM 27 O LIG 1 0.979 0.347 -0.069 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.039 -0.374 1.031 0.00 0.00 +0.171 C ATOM 29 N LIG 1 4.208 -0.226 0.108 0.00 0.00 -0.150 NA ATOM 30 C LIG 1 4.180 1.051 -0.650 0.00 0.00 +0.146 C ATOM 31 C LIG 1 3.867 2.270 0.185 0.00 0.00 -0.028 A ATOM 32 C LIG 1 3.253 2.151 1.439 0.00 0.00 -0.041 A ATOM 33 C LIG 1 2.949 3.305 2.176 0.00 0.00 +0.004 A ATOM 34 C LIG 1 3.231 4.569 1.661 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.825 4.691 0.408 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.138 3.549 -0.328 0.00 0.00 +0.005 A ATOM 37 C LIG 1 2.970 0.794 2.025 0.00 0.00 +0.065 C BRANCH 29 38 ATOM 38 S LIG 1 4.544 -1.586 -0.833 0.00 0.00 +0.101 S ATOM 39 O LIG 1 3.939 -1.410 -2.131 0.00 0.00 -0.141 OA ATOM 40 O LIG 1 4.232 -2.743 -0.022 0.00 0.00 -0.141 OA BRANCH 38 41 ATOM 41 N LIG 1 6.203 -1.442 -0.953 0.00 0.00 -0.162 NA ATOM 42 C LIG 1 7.016 -2.564 -0.409 0.00 0.00 +0.138 C ATOM 43 C LIG 1 8.491 -2.380 -0.783 0.00 0.00 +0.177 C ATOM 44 O LIG 1 8.712 -2.375 -2.201 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 7.616 -1.823 -2.949 0.00 0.00 +0.177 C ATOM 46 C LIG 1 6.796 -0.800 -2.157 0.00 0.00 +0.138 C ENDBRANCH 38 41 ENDBRANCH 29 38 ENDBRANCH 26 28 ENDBRANCH 1 24 TORSDOF 14