REMARK Name = BDB009400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.022 -0.155 0.542 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -0.848 -1.534 0.510 0.00 0.00 +0.135 A ATOM 3 F LIG 1 0.009 -2.141 1.342 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -1.561 -2.310 -0.398 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.475 -1.703 -1.264 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.699 -0.318 -1.213 0.00 0.00 -0.041 A ATOM 7 C LIG 1 -1.954 0.455 -0.308 0.00 0.00 +0.020 A ENDROOT BRANCH 1 12 ATOM 8 N LIG 1 3.907 1.468 1.294 0.00 0.00 -0.174 NA ATOM 9 C LIG 1 2.964 2.248 2.156 0.00 0.00 +0.128 C ATOM 10 C LIG 1 1.767 1.404 2.603 0.00 0.00 +0.125 C ATOM 11 N LIG 1 1.078 0.786 1.465 0.00 0.00 -0.295 N ATOM 12 C LIG 1 -0.309 0.683 1.519 0.00 0.00 +0.249 C ATOM 13 O LIG 1 -1.004 1.309 2.318 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.947 0.061 0.527 0.00 0.00 +0.125 C ATOM 15 C LIG 1 3.191 0.872 0.125 0.00 0.00 +0.128 C BRANCH 8 16 ATOM 16 S LIG 1 4.988 0.459 2.139 0.00 0.00 +0.061 S ATOM 17 O LIG 1 4.312 -0.792 2.403 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 5.588 1.228 3.206 0.00 0.00 -0.153 OA BRANCH 16 22 ATOM 19 C LIG 1 8.252 -0.280 -0.971 0.00 0.00 +0.120 A ATOM 20 C LIG 1 7.521 -1.356 -0.459 0.00 0.00 +0.047 A ATOM 21 C LIG 1 6.522 -1.138 0.496 0.00 0.00 +0.032 A ATOM 22 C LIG 1 6.258 0.162 0.934 0.00 0.00 +0.106 A ATOM 23 C LIG 1 6.985 1.243 0.435 0.00 0.00 +0.032 A ATOM 24 C LIG 1 7.978 1.016 -0.519 0.00 0.00 +0.047 A BRANCH 19 26 ATOM 25 C LIG 1 9.610 -1.657 -2.354 0.00 0.00 +0.277 C ATOM 26 O LIG 1 9.246 -0.358 -1.906 0.00 0.00 -0.495 OA ENDBRANCH 19 26 ENDBRANCH 16 22 ENDBRANCH 8 16 ENDBRANCH 1 12 BRANCH 6 27 ATOM 27 C LIG 1 -3.696 0.348 -2.136 0.00 0.00 +0.092 C BRANCH 27 28 ATOM 28 C LIG 1 -5.070 -0.317 -2.136 0.00 0.00 +0.069 A ATOM 29 C LIG 1 -6.066 0.040 -1.078 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -5.725 1.021 0.008 0.00 0.00 +0.037 C ATOM 31 C LIG 1 -6.735 1.034 1.159 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -8.166 0.981 0.639 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -8.396 -0.277 -0.200 0.00 0.00 +0.041 C ATOM 34 C LIG 1 -7.268 -0.558 -1.155 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -7.543 -1.544 -2.230 0.00 0.00 +0.268 A ATOM 36 O LIG 1 -8.621 -2.121 -2.321 0.00 0.00 -0.266 OA ATOM 37 N LIG 1 -6.519 -1.772 -3.109 0.00 0.00 -0.243 N ATOM 38 H LIG 1 -6.689 -2.439 -3.854 0.00 0.00 +0.192 HD ATOM 39 N LIG 1 -5.298 -1.175 -3.087 0.00 0.00 -0.175 NA ENDBRANCH 27 28 ENDBRANCH 6 27 TORSDOF 6