REMARK Name = BDB033338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.567 -1.784 1.427 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 0.831 -2.475 0.357 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.458 -1.770 -0.075 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -1.355 -1.541 1.143 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -2.727 -0.920 0.811 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -3.348 -2.010 1.501 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -2.149 -2.776 1.625 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -0.599 -0.798 2.252 0.00 0.00 +0.025 C ATOM 9 C LIG 1 0.694 -1.547 2.589 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.425 -1.980 2.407 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -5.476 -1.076 2.270 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -6.498 -1.175 3.196 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -6.506 -2.051 4.218 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -5.449 -2.872 4.268 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -4.416 -2.883 3.414 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -5.547 -0.230 1.197 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.708 1.125 1.397 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -6.166 1.876 0.296 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -6.264 3.268 0.367 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -5.961 3.902 1.564 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -6.069 5.233 1.651 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.528 3.178 2.670 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -5.383 1.790 2.585 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.349 1.228 -1.010 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -7.611 0.785 -1.438 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -5.316 1.112 -1.670 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -8.908 0.943 -0.727 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.959 0.294 0.654 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -9.405 2.388 -0.694 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -7.631 0.051 -2.728 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -8.569 0.686 -3.758 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -7.934 -1.434 -2.521 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 2.241 -0.546 0.991 0.00 0.00 +0.116 C BRANCH 33 37 ATOM 34 C LIG 1 6.262 0.168 0.265 0.00 0.00 +0.103 C ATOM 35 C LIG 1 5.244 0.580 -0.817 0.00 0.00 +0.180 C ATOM 36 O LIG 1 3.918 0.583 -0.298 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 3.432 -0.737 0.018 0.00 0.00 +0.132 C ATOM 38 C LIG 1 4.539 -1.637 0.599 0.00 0.00 +0.034 C ATOM 39 C LIG 1 5.636 -0.814 1.263 0.00 0.00 +0.025 C BRANCH 34 40 ATOM 40 N LIG 1 7.456 -0.415 -0.413 0.00 0.00 -0.174 NA ATOM 41 H LIG 1 7.258 -1.321 -0.840 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 8.849 -0.582 0.512 0.00 0.00 +0.098 S ATOM 43 O LIG 1 8.930 0.515 1.443 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 8.871 -1.963 0.930 0.00 0.00 -0.141 OA BRANCH 42 46 ATOM 45 C LIG 1 10.371 0.949 -1.234 0.00 0.00 +0.106 C ATOM 46 N LIG 1 9.978 -0.371 -0.673 0.00 0.00 -0.161 NA ATOM 47 C LIG 1 10.312 -1.449 -1.607 0.00 0.00 +0.111 C ATOM 48 C LIG 1 11.409 -0.837 -2.469 0.00 0.00 +0.019 C ATOM 49 C LIG 1 10.948 0.602 -2.619 0.00 0.00 +0.024 C BRANCH 45 50 ATOM 50 C LIG 1 9.251 1.988 -1.354 0.00 0.00 +0.180 C BRANCH 50 52 ATOM 51 C LIG 1 8.757 4.167 -2.118 0.00 0.00 +0.194 C ATOM 52 O LIG 1 9.758 3.167 -1.993 0.00 0.00 -0.381 OA ENDBRANCH 50 52 ENDBRANCH 45 50 ENDBRANCH 42 46 ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 13