REMARK Name = BDB051532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.282 0.374 -1.200 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.956 -0.803 -1.534 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.258 -2.018 -1.536 0.00 0.00 +0.078 A ATOM 4 C LIG 1 0.073 -2.113 -1.156 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.739 -0.949 -0.756 0.00 0.00 +0.044 A ATOM 6 C LIG 1 2.082 -1.122 -0.361 0.00 0.00 +0.134 A ATOM 7 N LIG 1 2.683 -2.325 -0.391 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.944 -3.358 -0.802 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.663 -3.311 -1.180 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.051 0.292 -0.788 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -1.194 2.660 -1.769 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -1.952 1.566 -1.255 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.808 0.008 0.105 0.00 0.00 -0.299 N ATOM 14 H LIG 1 2.303 0.417 0.884 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 4.205 0.143 0.266 0.00 0.00 +0.032 A ATOM 16 C LIG 1 4.702 1.091 1.169 0.00 0.00 +0.024 A ATOM 17 C LIG 1 6.080 1.312 1.312 0.00 0.00 +0.012 A ATOM 18 C LIG 1 7.010 0.608 0.533 0.00 0.00 +0.007 A ATOM 19 C LIG 1 6.504 -0.316 -0.394 0.00 0.00 +0.012 A ATOM 20 C LIG 1 5.127 -0.534 -0.534 0.00 0.00 +0.024 A BRANCH 18 21 ATOM 21 C LIG 1 8.474 0.790 0.634 0.00 0.00 +0.109 A ATOM 22 S LIG 1 9.181 1.999 1.638 0.00 0.00 -0.067 S ATOM 23 C LIG 1 10.756 1.505 1.159 0.00 0.00 +0.041 A ATOM 24 C LIG 1 10.641 0.448 0.257 0.00 0.00 +0.079 A ATOM 25 C LIG 1 11.815 -0.124 -0.274 0.00 0.00 +0.030 A ATOM 26 C LIG 1 13.065 0.373 0.109 0.00 0.00 +0.022 A ATOM 27 C LIG 1 13.150 1.429 1.011 0.00 0.00 +0.042 A ATOM 28 CL LIG 1 14.699 2.027 1.472 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 12.004 2.016 1.553 0.00 0.00 +0.037 A ATOM 30 N LIG 1 9.347 0.058 -0.033 0.00 0.00 -0.239 NA ENDBRANCH 18 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 31 ATOM 31 O LIG 1 -3.259 -0.912 -1.942 0.00 0.00 -0.488 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.196 -0.043 -1.300 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 C LIG 1 -5.572 -0.704 -1.372 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 -6.628 0.161 -0.677 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 -7.996 -0.359 -0.837 0.00 0.00 -0.300 NA ATOM 36 C LIG 1 -8.239 -1.618 -0.099 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -8.322 -1.469 1.439 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -9.319 -0.465 1.853 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 -9.308 -0.281 3.301 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -9.084 0.811 1.153 0.00 0.00 +0.099 C ATOM 41 C LIG 1 -8.998 0.633 -0.382 0.00 0.00 +0.100 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9