REMARK Name = BDB059265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.085 1.435 0.262 0.00 0.00 -0.228 N ATOM 2 H LIG 1 -0.066 0.685 -0.411 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 -0.965 1.968 0.989 0.00 0.00 +0.259 C ATOM 4 O LIG 1 -0.796 2.694 1.964 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.328 1.620 0.520 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -2.637 0.327 0.071 0.00 0.00 +0.041 A ATOM 7 C LIG 1 -3.939 0.034 -0.355 0.00 0.00 +0.066 A ATOM 8 C LIG 1 -4.920 1.041 -0.325 0.00 0.00 +0.031 A ATOM 9 C LIG 1 -4.615 2.332 0.131 0.00 0.00 -0.048 A ATOM 10 C LIG 1 -5.686 3.381 0.209 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -3.317 2.608 0.572 0.00 0.00 +0.016 A BRANCH 7 12 ATOM 12 N LIG 1 -4.292 -1.270 -0.810 0.00 0.00 -0.240 N ATOM 13 N LIG 1 -5.553 -1.541 -1.240 0.00 0.00 -0.175 NA ATOM 14 C LIG 1 -5.526 -2.828 -1.586 0.00 0.00 +0.135 A ATOM 15 C LIG 1 -4.267 -3.409 -1.395 0.00 0.00 +0.041 A ATOM 16 C LIG 1 -3.490 -2.389 -0.897 0.00 0.00 +0.114 A ENDBRANCH 7 12 ENDBRANCH 3 5 BRANCH 1 17 ATOM 17 N LIG 1 1.433 1.367 0.994 0.00 0.00 -0.108 NA ATOM 18 H LIG 1 1.406 1.955 1.845 0.00 0.00 +0.172 HD BRANCH 17 19 ATOM 19 S LIG 1 1.862 -0.228 1.460 0.00 0.00 +0.076 S ATOM 20 O LIG 1 1.152 -1.111 0.551 0.00 0.00 -0.152 OA ATOM 21 O LIG 1 1.705 -0.340 2.891 0.00 0.00 -0.152 OA BRANCH 19 24 ATOM 22 C LIG 1 5.435 -1.276 -0.111 0.00 0.00 +0.122 A ATOM 23 C LIG 1 4.068 -1.239 0.179 0.00 0.00 +0.077 A ATOM 24 C LIG 1 3.571 -0.286 1.072 0.00 0.00 +0.145 A ATOM 25 C LIG 1 4.425 0.625 1.674 0.00 0.00 +0.150 A ATOM 26 F LIG 1 3.965 1.552 2.524 0.00 0.00 -0.203 F ATOM 27 C LIG 1 5.787 0.595 1.390 0.00 0.00 +0.044 A ATOM 28 C LIG 1 6.293 -0.355 0.497 0.00 0.00 +0.048 A BRANCH 22 30 ATOM 29 C LIG 1 7.182 -2.347 -1.319 0.00 0.00 +0.277 C ATOM 30 O LIG 1 5.800 -2.250 -0.998 0.00 0.00 -0.495 OA ENDBRANCH 22 30 ENDBRANCH 19 24 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 6