REMARK Name = BDB041724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.522 0.916 1.694 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.642 0.260 0.297 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.064 0.543 -0.257 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.770 -0.387 -0.660 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.459 1.899 -0.312 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.777 2.770 0.562 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.845 4.158 0.689 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.374 4.543 1.909 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.732 3.472 2.375 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.923 2.344 1.563 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 2.294 0.910 2.122 0.00 0.00 -0.030 A ATOM 12 C LIG 1 1.021 1.086 1.564 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.142 0.898 2.324 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.000 0.634 3.696 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.265 0.515 4.275 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.408 0.629 3.486 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 3.497 0.874 1.214 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.551 -1.351 1.048 0.00 0.00 +0.218 C ATOM 19 N LIG 1 3.609 -0.444 0.626 0.00 0.00 -0.311 N ATOM 20 H LIG 1 2.833 -0.757 0.039 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.467 -1.071 1.818 0.00 0.00 -0.275 OA BRANCH 18 22 ATOM 22 C LIG 1 4.383 -2.750 0.483 0.00 0.00 +0.137 C BRANCH 22 24 ATOM 23 C LIG 1 6.470 -3.647 -0.556 0.00 0.00 +0.020 C ATOM 24 C LIG 1 5.323 -2.954 -0.671 0.00 0.00 +0.038 C BRANCH 24 25 ATOM 25 C LIG 1 4.872 -2.370 -1.965 0.00 0.00 +0.335 C ATOM 26 O LIG 1 3.741 -1.942 -2.145 0.00 0.00 -0.245 OA BRANCH 25 27 ATOM 27 O LIG 1 5.862 -2.384 -2.890 0.00 0.00 -0.465 OA ATOM 28 C LIG 1 5.497 -1.808 -4.145 0.00 0.00 +0.280 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 29 ATOM 29 C LIG 1 -3.183 5.155 -0.266 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -3.103 4.894 -1.639 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -3.413 5.896 -2.562 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -3.780 7.166 -2.120 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.828 7.443 -0.754 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -3.522 6.444 0.173 0.00 0.00 +0.028 A ENDBRANCH 7 29 BRANCH 2 35 ATOM 35 N LIG 1 -1.422 -1.194 0.310 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -2.266 -1.754 0.227 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -0.244 -1.743 -0.152 0.00 0.00 +0.245 C ATOM 38 O LIG 1 0.734 -1.083 -0.486 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -0.203 -3.225 -0.274 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -0.975 -4.060 0.546 0.00 0.00 +0.025 A ATOM 41 C LIG 1 -0.893 -5.458 0.413 0.00 0.00 +0.056 A ATOM 42 C LIG 1 -0.018 -6.004 -0.540 0.00 0.00 +0.012 A ATOM 43 C LIG 1 0.759 -5.175 -1.349 0.00 0.00 +0.001 A ATOM 44 C LIG 1 0.668 -3.790 -1.215 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 -1.704 -6.371 1.302 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -2.307 -7.377 0.611 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -2.703 -5.727 1.968 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -0.945 -6.972 2.257 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 2 35 BRANCH 5 49 ATOM 49 C LIG 1 -4.798 2.183 -0.842 0.00 0.00 +0.112 C ATOM 50 C LIG 1 -4.935 1.915 -2.335 0.00 0.00 +0.025 C ENDBRANCH 5 49 TORSDOF 12