REMARK Name = BDB037328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.271 -1.924 1.709 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.772 -2.138 0.789 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.080 -1.279 -0.248 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -2.383 -1.642 -0.658 0.00 0.00 +0.073 A ATOM 5 N LIG 1 -2.815 -2.719 0.009 0.00 0.00 -0.169 NA ATOM 6 C LIG 1 -0.234 -0.116 -0.608 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.450 0.404 0.665 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.721 -3.158 0.694 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.992 -0.716 1.598 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.991 -0.480 2.291 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.668 -0.592 -1.744 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.476 -0.048 -3.028 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.272 -0.444 -4.105 0.00 0.00 +0.038 A ATOM 14 C LIG 1 2.269 -1.387 -3.910 0.00 0.00 +0.123 A ATOM 15 F LIG 1 3.031 -1.771 -4.944 0.00 0.00 -0.205 F ATOM 16 C LIG 1 2.489 -1.935 -2.657 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.695 -1.539 -1.577 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -1.663 -4.521 1.074 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -2.846 -5.205 1.385 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -2.796 -6.550 1.757 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.575 -7.218 1.795 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.403 -6.555 1.433 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.448 -5.210 1.061 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 1.520 1.375 0.422 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.345 1.259 1.005 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 1.297 2.574 -0.214 0.00 0.00 +0.245 C ATOM 27 O LIG 1 0.220 2.890 -0.704 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 2.465 3.492 -0.308 0.00 0.00 +0.037 A ATOM 29 C LIG 1 3.780 3.006 -0.388 0.00 0.00 +0.025 A ATOM 30 C LIG 1 4.861 3.897 -0.501 0.00 0.00 +0.056 A ATOM 31 C LIG 1 4.603 5.279 -0.554 0.00 0.00 +0.012 A ATOM 32 C LIG 1 3.296 5.763 -0.476 0.00 0.00 +0.001 A ATOM 33 C LIG 1 2.229 4.871 -0.359 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.277 3.382 -0.593 0.00 0.00 +0.417 C ATOM 35 F LIG 1 6.750 3.380 -1.872 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.155 4.129 0.137 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.412 2.100 -0.141 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 1.867 -3.436 2.910 0.00 0.00 +0.025 C ATOM 39 C LIG 1 0.522 -2.721 2.911 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -3.287 -0.917 -1.609 0.00 0.00 +0.085 C BRANCH 40 41 ATOM 41 C LIG 1 -3.775 0.410 -1.075 0.00 0.00 -0.016 C ATOM 42 C LIG 1 -4.147 0.630 0.199 0.00 0.00 +0.063 C BRANCH 42 43 ATOM 43 C LIG 1 -4.605 1.954 0.687 0.00 0.00 +0.237 C ATOM 44 N LIG 1 -3.862 3.016 0.238 0.00 0.00 -0.310 N ATOM 45 H LIG 1 -2.979 2.834 -0.231 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 -5.544 2.040 1.460 0.00 0.00 -0.271 OA BRANCH 44 47 ATOM 47 C LIG 1 -4.071 4.344 0.773 0.00 0.00 +0.132 C BRANCH 47 48 ATOM 48 C LIG 1 -3.259 4.580 2.047 0.00 0.00 +0.174 C BRANCH 48 49 ATOM 49 O LIG 1 -1.864 4.472 1.790 0.00 0.00 -0.393 OA ATOM 50 H LIG 1 -1.669 4.954 0.971 0.00 0.00 +0.209 HD ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 12