REMARK Name = BDB057301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.841 -1.428 -0.523 0.00 0.00 +0.176 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.495 -1.998 -1.033 0.00 0.00 +0.238 C ATOM 3 N LIG 1 1.474 -2.358 -0.135 0.00 0.00 -0.291 N ATOM 4 C LIG 1 2.837 -2.633 -0.607 0.00 0.00 +0.126 C ATOM 5 C LIG 1 3.607 -3.046 0.658 0.00 0.00 +0.030 C ATOM 6 C LIG 1 2.514 -3.463 1.635 0.00 0.00 +0.021 C ATOM 7 C LIG 1 1.386 -2.499 1.306 0.00 0.00 +0.108 C ATOM 8 O LIG 1 0.644 -2.223 -2.240 0.00 0.00 -0.273 OA BRANCH 4 9 ATOM 9 C LIG 1 3.475 -1.416 -1.248 0.00 0.00 +0.080 A ATOM 10 N LIG 1 3.268 -0.201 -0.664 0.00 0.00 -0.251 NA ATOM 11 C LIG 1 3.812 0.874 -1.290 0.00 0.00 +0.064 A ATOM 12 C LIG 1 4.589 0.721 -2.433 0.00 0.00 +0.134 A ATOM 13 N LIG 1 4.830 -0.482 -3.007 0.00 0.00 -0.260 NA ATOM 14 C LIG 1 4.245 -1.539 -2.398 0.00 0.00 +0.136 A BRANCH 11 15 ATOM 15 C LIG 1 3.552 2.236 -0.702 0.00 0.00 +0.092 C BRANCH 15 16 ATOM 16 C LIG 1 4.737 2.810 0.041 0.00 0.00 -0.039 A ATOM 17 C LIG 1 5.148 2.245 1.257 0.00 0.00 +0.042 A ATOM 18 C LIG 1 6.242 2.773 1.935 0.00 0.00 +0.124 A ATOM 19 F LIG 1 6.626 2.225 3.095 0.00 0.00 -0.205 F ATOM 20 C LIG 1 6.944 3.859 1.425 0.00 0.00 +0.038 A ATOM 21 C LIG 1 6.546 4.427 0.216 0.00 0.00 +0.003 A ATOM 22 C LIG 1 5.448 3.906 -0.473 0.00 0.00 +0.004 A ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 24 ATOM 23 C LIG 1 -2.950 -2.378 0.448 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -1.655 -2.543 -0.009 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -1.429 -3.450 -0.400 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -3.458 -1.274 0.626 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -3.683 -3.719 0.702 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -4.340 -4.164 -0.602 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -4.122 -3.388 3.075 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -4.707 -3.599 1.757 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -5.281 -4.441 1.777 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 24 BRANCH 1 32 ATOM 32 C LIG 1 -0.632 -0.248 0.447 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 N LIG 1 -1.740 0.697 0.412 0.00 0.00 -0.309 N ATOM 34 H LIG 1 -2.639 0.286 0.668 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -1.740 1.766 -0.457 0.00 0.00 +0.244 C ATOM 36 O LIG 1 -0.759 2.093 -1.117 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.025 2.514 -0.603 0.00 0.00 +0.037 A ATOM 38 C LIG 1 -3.186 3.333 -1.733 0.00 0.00 +0.015 A ATOM 39 C LIG 1 -4.365 4.057 -1.923 0.00 0.00 +0.030 A ATOM 40 C LIG 1 -5.379 3.970 -0.967 0.00 0.00 +0.122 A ATOM 41 C LIG 1 -5.236 3.163 0.164 0.00 0.00 +0.030 A ATOM 42 C LIG 1 -4.054 2.440 0.349 0.00 0.00 +0.015 A BRANCH 40 43 ATOM 43 S LIG 1 -6.886 4.860 -1.219 0.00 0.00 +0.147 S ATOM 44 F LIG 1 -7.027 5.080 -2.789 0.00 0.00 -0.056 F ATOM 45 O LIG 1 -6.713 6.179 -0.648 0.00 0.00 -0.138 OA ATOM 46 O LIG 1 -7.986 3.990 -0.853 0.00 0.00 -0.138 OA ENDBRANCH 40 43 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 11