REMARK Name = BDB051528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.230 0.335 1.734 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.171 1.123 1.053 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.762 1.871 -0.056 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.445 1.876 -0.499 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.505 1.113 0.189 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.822 1.183 -0.314 0.00 0.00 +0.134 A ATOM 7 N LIG 1 2.129 1.908 -1.406 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.132 2.587 -1.976 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -0.141 2.612 -1.571 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.098 0.336 1.303 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -0.803 -1.277 3.449 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -1.701 -0.387 2.802 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.846 0.465 0.353 0.00 0.00 -0.296 N ATOM 14 H LIG 1 2.852 0.698 1.346 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 4.183 0.254 -0.055 0.00 0.00 +0.074 A ATOM 16 C LIG 1 5.171 0.099 0.929 0.00 0.00 +0.139 A ATOM 17 C LIG 1 6.500 -0.170 0.599 0.00 0.00 +0.057 A ATOM 18 C LIG 1 6.887 -0.312 -0.745 0.00 0.00 +0.011 A ATOM 19 C LIG 1 5.893 -0.185 -1.729 0.00 0.00 +0.012 A ATOM 20 C LIG 1 4.560 0.084 -1.387 0.00 0.00 +0.027 A BRANCH 18 21 ATOM 21 C LIG 1 8.308 -0.595 -1.044 0.00 0.00 +0.110 A ATOM 22 S LIG 1 8.905 -0.689 -2.657 0.00 0.00 -0.067 S ATOM 23 C LIG 1 10.488 -1.014 -2.073 0.00 0.00 +0.040 A ATOM 24 C LIG 1 10.460 -1.028 -0.680 0.00 0.00 +0.079 A ATOM 25 C LIG 1 11.658 -1.277 0.020 0.00 0.00 +0.029 A ATOM 26 C LIG 1 12.843 -1.504 -0.687 0.00 0.00 +0.002 A ATOM 27 C LIG 1 12.847 -1.486 -2.078 0.00 0.00 +0.001 A ATOM 28 C LIG 1 11.672 -1.241 -2.795 0.00 0.00 +0.017 A ATOM 29 N LIG 1 9.221 -0.788 -0.111 0.00 0.00 -0.239 NA ENDBRANCH 18 21 BRANCH 16 30 ATOM 30 O LIG 1 4.792 0.233 2.243 0.00 0.00 -0.505 OA ATOM 31 H LIG 1 5.580 0.103 2.798 0.00 0.00 +0.292 HD ENDBRANCH 16 30 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 32 ATOM 32 O LIG 1 -3.454 1.072 1.533 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.449 1.949 1.002 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -5.162 1.328 -0.200 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -5.952 0.058 0.152 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -7.049 0.280 1.114 0.00 0.00 -0.300 NA ATOM 37 C LIG 1 -8.157 1.070 0.546 0.00 0.00 +0.100 C ATOM 38 C LIG 1 -8.966 0.377 -0.584 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -8.932 -1.097 -0.542 0.00 0.00 -0.303 NA ATOM 40 C LIG 1 -10.069 -1.679 -1.243 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -8.838 -1.569 0.845 0.00 0.00 +0.099 C ATOM 42 C LIG 1 -7.591 -1.017 1.592 0.00 0.00 +0.100 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 10