REMARK Name = BDB037293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.144 -0.884 0.712 0.00 0.00 +0.085 A ATOM 2 C LIG 1 -1.120 0.040 0.389 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.173 -0.108 -0.338 0.00 0.00 +0.083 C ATOM 4 C LIG 1 0.734 1.295 -0.674 0.00 0.00 +0.172 C ATOM 5 C LIG 1 0.569 2.300 0.496 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -0.681 2.343 1.144 0.00 0.00 -0.254 N ATOM 7 O LIG 1 1.492 3.073 0.784 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.514 1.229 0.968 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -2.836 1.034 1.358 0.00 0.00 -0.218 N ATOM 10 N LIG 1 -3.110 -0.298 1.439 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 1.084 -0.980 0.523 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.411 -0.683 1.857 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.278 -1.508 2.578 0.00 0.00 +0.038 A ATOM 14 C LIG 1 2.826 -2.632 1.974 0.00 0.00 +0.123 A ATOM 15 F LIG 1 3.654 -3.422 2.671 0.00 0.00 -0.205 F ATOM 16 C LIG 1 2.533 -2.945 0.657 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.670 -2.120 -0.067 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -3.896 1.970 1.508 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.846 3.223 0.876 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.915 4.113 1.002 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.042 3.756 1.745 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.111 2.499 2.346 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.048 1.600 2.218 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 2.141 1.292 -1.089 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.755 1.919 -0.575 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.540 0.728 -2.278 0.00 0.00 +0.245 C ATOM 27 O LIG 1 1.757 0.196 -3.055 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.990 0.806 -2.602 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.972 0.854 -1.604 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.335 0.895 -1.947 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.696 0.900 -3.303 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.720 0.838 -4.297 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.370 0.784 -3.947 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.396 0.958 -0.875 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.569 0.373 -1.247 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.021 0.342 0.277 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.708 2.239 -0.531 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -0.823 3.295 2.253 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -0.188 2.780 3.540 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 -2.217 -2.350 0.398 0.00 0.00 +0.166 C BRANCH 40 41 ATOM 41 N LIG 1 -2.951 -2.547 -0.875 0.00 0.00 -0.174 NA ATOM 42 C LIG 1 -4.417 -2.603 -0.698 0.00 0.00 +0.132 C BRANCH 41 43 ATOM 43 S LIG 1 -2.260 -3.667 -1.954 0.00 0.00 +0.054 S ATOM 44 O LIG 1 -0.862 -3.300 -2.089 0.00 0.00 -0.153 OA ATOM 45 O LIG 1 -3.110 -3.720 -3.128 0.00 0.00 -0.153 OA BRANCH 43 47 ATOM 46 C LIG 1 -3.439 -5.925 -1.091 0.00 0.00 +0.030 C ATOM 47 C LIG 1 -2.308 -5.211 -1.143 0.00 0.00 +0.145 C ENDBRANCH 43 47 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 10