REMARK Name = BDB049770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.010 0.109 -0.492 0.00 0.00 -0.299 N ATOM 2 H LIG 1 -1.077 0.303 -1.484 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 11 ATOM 3 C LIG 1 -6.013 1.087 -0.814 0.00 0.00 +0.164 A ATOM 4 C LIG 1 -4.889 1.857 -1.150 0.00 0.00 +0.162 A ATOM 5 C LIG 1 -3.615 1.333 -0.925 0.00 0.00 +0.062 A ATOM 6 C LIG 1 -3.443 0.043 -0.360 0.00 0.00 +0.044 A ATOM 7 C LIG 1 -4.570 -0.708 -0.008 0.00 0.00 +0.080 A ATOM 8 N LIG 1 -4.486 -1.919 0.548 0.00 0.00 -0.235 NA ATOM 9 C LIG 1 -3.257 -2.397 0.767 0.00 0.00 +0.223 A ATOM 10 N LIG 1 -2.109 -1.784 0.471 0.00 0.00 -0.220 NA ATOM 11 C LIG 1 -2.199 -0.570 -0.102 0.00 0.00 +0.134 A ATOM 12 C LIG 1 -5.832 -0.179 -0.244 0.00 0.00 +0.078 A BRANCH 3 14 ATOM 13 C LIG 1 -8.396 0.907 -0.742 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -7.235 1.657 -1.070 0.00 0.00 -0.491 OA ENDBRANCH 3 14 BRANCH 4 15 ATOM 15 O LIG 1 -5.138 3.091 -1.695 0.00 0.00 -0.491 OA ATOM 16 C LIG 1 -4.034 3.961 -1.898 0.00 0.00 +0.277 C ENDBRANCH 4 15 ENDBRANCH 1 11 BRANCH 1 17 ATOM 17 C LIG 1 0.326 -0.156 -0.103 0.00 0.00 +0.035 A ATOM 18 C LIG 1 1.404 0.255 -0.914 0.00 0.00 -0.029 A ATOM 19 C LIG 1 1.192 0.911 -2.252 0.00 0.00 +0.045 C ATOM 20 C LIG 1 2.728 0.036 -0.480 0.00 0.00 +0.015 A ATOM 21 C LIG 1 3.024 -0.553 0.761 0.00 0.00 +0.008 A ATOM 22 C LIG 1 1.944 -0.908 1.575 0.00 0.00 +0.012 A ATOM 23 C LIG 1 0.624 -0.701 1.153 0.00 0.00 +0.024 A BRANCH 21 24 ATOM 24 C LIG 1 4.440 -0.745 1.142 0.00 0.00 +0.109 A ATOM 25 S LIG 1 4.897 -1.602 2.566 0.00 0.00 -0.067 S ATOM 26 C LIG 1 6.558 -1.349 2.209 0.00 0.00 +0.040 A ATOM 27 C LIG 1 6.659 -0.627 1.021 0.00 0.00 +0.079 A ATOM 28 C LIG 1 7.941 -0.303 0.531 0.00 0.00 +0.029 A ATOM 29 C LIG 1 9.078 -0.705 1.238 0.00 0.00 +0.002 A ATOM 30 C LIG 1 8.954 -1.424 2.422 0.00 0.00 +0.001 A ATOM 31 C LIG 1 7.693 -1.759 2.929 0.00 0.00 +0.017 A ATOM 32 N LIG 1 5.455 -0.295 0.427 0.00 0.00 -0.239 NA ENDBRANCH 21 24 ENDBRANCH 1 17 TORSDOF 5