REMARK Name = BDB047747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.782 -2.221 -1.146 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.787 -1.261 -1.339 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -2.473 0.096 -1.207 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -1.191 0.529 -0.892 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -0.184 -0.420 -0.686 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.085 0.101 -0.358 0.00 0.00 +0.135 A ATOM 7 N LIG 1 1.306 1.424 -0.264 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 0.269 2.229 -0.499 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -0.976 1.844 -0.798 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.490 -1.799 -0.825 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -1.147 -4.527 -1.226 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -2.159 -3.532 -1.291 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.144 -0.799 -0.082 0.00 0.00 -0.278 N ATOM 14 H LIG 1 1.883 -1.426 0.669 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.451 -0.449 -0.111 0.00 0.00 +0.164 A ATOM 16 S LIG 1 4.548 -1.216 0.978 0.00 0.00 -0.047 S ATOM 17 C LIG 1 5.851 -0.300 0.336 0.00 0.00 +0.095 A ATOM 18 C LIG 1 5.373 0.485 -0.694 0.00 0.00 +0.133 A ATOM 19 N LIG 1 4.020 0.394 -0.944 0.00 0.00 -0.232 NA BRANCH 17 20 ATOM 20 C LIG 1 7.191 -0.458 0.881 0.00 0.00 +0.256 C ATOM 21 N LIG 1 8.062 0.575 0.552 0.00 0.00 -0.281 N ATOM 22 H LIG 1 7.670 1.366 0.062 0.00 0.00 +0.155 HD ATOM 23 O LIG 1 7.501 -1.417 1.581 0.00 0.00 -0.269 OA BRANCH 21 24 ATOM 24 C LIG 1 9.428 0.695 0.888 0.00 0.00 +0.034 A ATOM 25 C LIG 1 10.075 1.879 0.498 0.00 0.00 +0.026 A ATOM 26 C LIG 1 11.427 2.080 0.785 0.00 0.00 +0.040 A ATOM 27 C LIG 1 12.136 1.097 1.460 0.00 0.00 +0.124 A ATOM 28 F LIG 1 13.433 1.288 1.736 0.00 0.00 -0.205 F ATOM 29 C LIG 1 11.517 -0.081 1.851 0.00 0.00 +0.040 A ATOM 30 C LIG 1 10.163 -0.283 1.564 0.00 0.00 +0.026 A ENDBRANCH 21 24 ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 31 ATOM 31 O LIG 1 -4.034 -1.750 -1.635 0.00 0.00 -0.488 OA BRANCH 31 32 ATOM 32 C LIG 1 -5.064 -0.852 -2.045 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 C LIG 1 -5.866 -0.371 -0.835 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 -7.000 0.564 -1.271 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 -7.852 1.096 -0.206 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 -8.564 0.079 0.587 0.00 0.00 +0.112 C ATOM 37 C LIG 1 -8.047 -0.041 2.030 0.00 0.00 +0.175 C ATOM 38 O LIG 1 -8.116 1.190 2.763 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 -7.996 2.352 1.929 0.00 0.00 +0.175 C ATOM 40 C LIG 1 -7.185 2.091 0.651 0.00 0.00 +0.112 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10