REMARK Name = BDB008115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.954 -2.252 -0.388 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.394 -1.003 -0.472 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.877 -0.230 -0.015 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.340 -3.274 -0.699 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.042 -0.773 -0.682 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 C LIG 1 1.293 0.704 -0.275 0.00 0.00 +0.234 C ATOM 7 N LIG 1 2.358 1.349 -0.852 0.00 0.00 -0.310 N ATOM 8 H LIG 1 2.614 1.065 -1.793 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 0.597 1.229 0.600 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 2.690 2.714 -0.511 0.00 0.00 +0.139 C BRANCH 10 11 ATOM 11 C LIG 1 3.924 2.756 0.349 0.00 0.00 -0.030 A ATOM 12 C LIG 1 3.822 2.575 1.735 0.00 0.00 +0.005 A ATOM 13 C LIG 1 4.965 2.586 2.538 0.00 0.00 +0.005 A ATOM 14 C LIG 1 6.234 2.771 1.972 0.00 0.00 -0.034 A ATOM 15 C LIG 1 6.336 2.940 0.585 0.00 0.00 +0.005 A ATOM 16 C LIG 1 5.192 2.929 -0.219 0.00 0.00 +0.005 A BRANCH 14 17 ATOM 17 C LIG 1 7.462 2.784 2.845 0.00 0.00 +0.113 C BRANCH 17 18 ATOM 18 N LIG 1 7.672 1.494 3.491 0.00 0.00 -0.326 NA ATOM 19 H LIG 1 8.574 1.499 3.964 0.00 0.00 +0.119 HD ATOM 20 H LIG 1 7.724 0.773 2.773 0.00 0.00 +0.119 HD ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 1.560 -1.217 -2.054 0.00 0.00 +0.087 C BRANCH 21 22 ATOM 22 C LIG 1 1.034 -0.426 -3.207 0.00 0.00 +0.051 A ATOM 23 N LIG 1 1.680 0.757 -3.542 0.00 0.00 -0.252 NA ATOM 24 C LIG 1 1.081 1.302 -4.580 0.00 0.00 +0.156 A ATOM 25 S LIG 1 -0.250 0.438 -5.226 0.00 0.00 -0.084 S ATOM 26 C LIG 1 -0.029 -0.762 -4.023 0.00 0.00 +0.070 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 2 5 BRANCH 1 27 ATOM 27 C LIG 1 -2.408 -2.297 0.137 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 N LIG 1 -2.710 -3.703 0.401 0.00 0.00 -0.299 N ATOM 29 H LIG 1 -2.059 -4.397 0.043 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -3.697 -4.103 1.273 0.00 0.00 +0.253 C ATOM 31 O LIG 1 -4.432 -3.270 1.807 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.799 -5.537 1.515 0.00 0.00 +0.094 A ATOM 33 C LIG 1 -4.743 -6.207 2.274 0.00 0.00 +0.044 A ATOM 34 C LIG 1 -4.528 -7.609 2.322 0.00 0.00 +0.031 A ATOM 35 C LIG 1 -3.423 -7.985 1.593 0.00 0.00 +0.048 A ATOM 36 S LIG 1 -2.663 -6.646 0.850 0.00 0.00 -0.090 S BRANCH 33 37 ATOM 37 N LIG 1 -5.773 -5.610 2.907 0.00 0.00 -0.357 N ATOM 38 H LIG 1 -5.809 -4.589 2.967 0.00 0.00 +0.142 HD ATOM 39 H LIG 1 -6.319 -6.077 3.622 0.00 0.00 +0.142 HD ENDBRANCH 33 37 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C LIG 1 -3.417 -1.692 -0.856 0.00 0.00 +0.067 C BRANCH 40 44 ATOM 41 C LIG 1 -3.039 2.604 -1.221 0.00 0.00 +0.121 A ATOM 42 C LIG 1 -2.923 1.781 -2.341 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -3.072 0.397 -2.231 0.00 0.00 +0.007 A ATOM 44 C LIG 1 -3.338 -0.189 -0.990 0.00 0.00 -0.045 A ATOM 45 C LIG 1 -3.512 0.644 0.122 0.00 0.00 +0.007 A ATOM 46 C LIG 1 -3.353 2.031 0.009 0.00 0.00 +0.046 A BRANCH 41 47 ATOM 47 O LIG 1 -2.835 3.932 -1.470 0.00 0.00 -0.492 OA BRANCH 47 49 ATOM 48 C LIG 1 -1.272 4.745 0.209 0.00 0.00 +0.048 C ATOM 49 C LIG 1 -2.678 4.821 -0.365 0.00 0.00 +0.225 C ENDBRANCH 47 49 ENDBRANCH 41 47 ENDBRANCH 40 44 ENDBRANCH 27 40 ENDBRANCH 1 27 TORSDOF 16