REMARK Name = BDB040915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.429 3.645 -0.577 0.00 0.00 +0.068 C ATOM 2 C LIG 1 -1.805 2.225 -0.785 0.00 0.00 +0.066 A ATOM 3 C LIG 1 -1.139 1.059 -0.341 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.063 0.862 0.500 0.00 0.00 +0.083 C ATOM 5 C LIG 1 0.121 -0.605 0.980 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -0.256 -1.610 -0.143 0.00 0.00 +0.242 C ATOM 7 N LIG 1 -1.399 -1.323 -0.927 0.00 0.00 -0.251 N ATOM 8 O LIG 1 0.412 -2.645 -0.301 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 -1.850 0.004 -0.879 0.00 0.00 +0.135 A ATOM 10 N LIG 1 -3.063 0.574 -1.260 0.00 0.00 -0.218 N ATOM 11 N LIG 1 -2.897 1.909 -1.499 0.00 0.00 -0.170 NA ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 1.265 1.357 -0.294 0.00 0.00 -0.037 A ATOM 13 C LIG 1 1.711 0.748 -1.482 0.00 0.00 +0.007 A ATOM 14 C LIG 1 2.859 1.212 -2.128 0.00 0.00 +0.038 A ATOM 15 C LIG 1 3.566 2.284 -1.597 0.00 0.00 +0.123 A ATOM 16 F LIG 1 4.676 2.713 -2.214 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.147 2.906 -0.429 0.00 0.00 +0.038 A ATOM 18 C LIG 1 2.000 2.447 0.218 0.00 0.00 +0.007 A ENDBRANCH 4 12 BRANCH 10 19 ATOM 19 C LIG 1 -4.385 0.063 -1.129 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -5.449 0.740 -1.746 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -6.761 0.320 -1.533 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -7.019 -0.773 -0.705 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.969 -1.440 -0.082 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.654 -1.019 -0.285 0.00 0.00 +0.028 A ENDBRANCH 10 19 BRANCH 7 25 ATOM 25 C LIG 1 -1.634 -2.219 -2.114 0.00 0.00 +0.083 C ATOM 26 C LIG 1 -2.395 -1.742 -3.370 0.00 0.00 +0.023 C ATOM 27 C LIG 1 -2.959 -3.180 -3.481 0.00 0.00 +0.004 C ATOM 28 C LIG 1 -2.690 -3.336 -1.966 0.00 0.00 +0.023 C ENDBRANCH 7 25 BRANCH 5 29 ATOM 29 N LIG 1 1.428 -0.974 1.538 0.00 0.00 -0.299 N ATOM 30 H LIG 1 2.035 -1.518 0.936 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 1.941 -0.333 2.640 0.00 0.00 +0.245 C ATOM 32 O LIG 1 1.286 0.433 3.341 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 3.395 -0.532 2.906 0.00 0.00 +0.037 A ATOM 34 C LIG 1 4.113 0.532 3.463 0.00 0.00 +0.025 A ATOM 35 C LIG 1 5.505 0.440 3.662 0.00 0.00 +0.056 A ATOM 36 C LIG 1 6.162 -0.751 3.324 0.00 0.00 +0.012 A ATOM 37 C LIG 1 5.446 -1.821 2.789 0.00 0.00 +0.001 A ATOM 38 C LIG 1 4.065 -1.719 2.584 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 6.265 1.609 4.242 0.00 0.00 +0.417 C ATOM 40 F LIG 1 7.554 1.685 3.799 0.00 0.00 -0.166 F ATOM 41 F LIG 1 5.698 2.813 3.937 0.00 0.00 -0.166 F ATOM 42 F LIG 1 6.338 1.560 5.598 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 5 29 TORSDOF 6