REMARK Name = BDB041905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.367 2.022 0.328 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.802 2.066 -0.949 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.648 0.977 -1.775 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -1.446 1.532 -3.053 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -1.404 2.864 -3.022 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.795 -0.432 -1.329 0.00 0.00 +0.102 C ATOM 7 C LIG 1 -2.076 -0.522 0.185 0.00 0.00 +0.173 C ATOM 8 N LIG 1 -1.351 3.157 -1.690 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.711 0.754 0.814 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.473 0.619 1.786 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.449 -1.049 -1.693 0.00 0.00 +0.051 A ATOM 12 N LIG 1 0.650 -0.632 -1.004 0.00 0.00 -0.254 NA ATOM 13 C LIG 1 1.856 -1.157 -1.339 0.00 0.00 +0.059 A ATOM 14 C LIG 1 2.013 -2.064 -2.382 0.00 0.00 +0.025 A ATOM 15 C LIG 1 0.887 -2.476 -3.085 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -0.360 -1.967 -2.738 0.00 0.00 +0.024 A BRANCH 13 17 ATOM 17 C LIG 1 3.055 -0.666 -0.565 0.00 0.00 +0.160 C BRANCH 17 18 ATOM 18 N LIG 1 3.632 0.519 -1.173 0.00 0.00 -0.306 N ATOM 19 H LIG 1 2.983 1.091 -1.704 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 4.630 1.279 -0.640 0.00 0.00 +0.241 C ATOM 21 O LIG 1 4.714 2.472 -0.914 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 5.574 0.661 0.301 0.00 0.00 +0.026 C ATOM 23 C LIG 1 6.010 1.389 1.524 0.00 0.00 +0.124 C ATOM 24 N LIG 1 7.148 0.595 2.038 0.00 0.00 -0.297 NA ATOM 25 C LIG 1 7.144 0.474 3.486 0.00 0.00 +0.105 C ATOM 26 C LIG 1 7.122 -0.706 1.351 0.00 0.00 +0.112 C ATOM 27 C LIG 1 6.220 -0.503 0.184 0.00 0.00 -0.002 C ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 28 ATOM 28 C LIG 1 -0.739 4.367 -1.266 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -0.673 5.454 -2.150 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -0.042 6.636 -1.760 0.00 0.00 +0.002 A ATOM 31 C LIG 1 0.546 6.732 -0.500 0.00 0.00 +0.000 A ATOM 32 C LIG 1 0.512 5.644 0.371 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -0.121 4.459 -0.011 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 -3.034 -1.597 0.546 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -3.644 -1.349 1.322 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -2.793 -2.931 0.330 0.00 0.00 +0.245 C ATOM 37 O LIG 1 -1.854 -3.353 -0.332 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.739 -3.889 0.969 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -3.285 -5.186 1.246 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -4.135 -6.132 1.844 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -5.457 -5.764 2.137 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -5.917 -4.478 1.850 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -5.063 -3.541 1.266 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -3.641 -7.530 2.126 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -4.334 -8.149 3.123 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -2.333 -7.567 2.505 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -3.742 -8.344 1.039 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -4.440 3.391 0.384 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -3.042 3.169 0.950 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 9