REMARK Name = BDB061907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -3.218 3.786 0.177 0.00 0.00 -0.271 OA ATOM 2 C LIG 1 -3.249 2.651 0.645 0.00 0.00 +0.240 C ATOM 3 N LIG 1 -2.631 2.300 1.838 0.00 0.00 -0.295 N ATOM 4 C LIG 1 -2.031 0.979 2.072 0.00 0.00 +0.127 C ATOM 5 C LIG 1 -0.541 0.994 1.684 0.00 0.00 +0.127 C ATOM 6 N LIG 1 0.186 2.101 2.333 0.00 0.00 -0.294 N ATOM 7 C LIG 1 1.559 2.087 2.574 0.00 0.00 +0.249 C ATOM 8 O LIG 1 2.236 3.109 2.674 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.457 3.421 2.206 0.00 0.00 +0.127 C ATOM 10 C LIG 1 -1.947 3.366 2.576 0.00 0.00 +0.127 C ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 2.272 0.801 2.698 0.00 0.00 +0.072 A ATOM 12 C LIG 1 1.849 -0.184 3.587 0.00 0.00 +0.135 A ATOM 13 F LIG 1 0.752 -0.011 4.340 0.00 0.00 -0.205 F ATOM 14 C LIG 1 2.553 -1.378 3.700 0.00 0.00 +0.039 A ATOM 15 C LIG 1 3.701 -1.583 2.931 0.00 0.00 +0.007 A ATOM 16 C LIG 1 4.162 -0.589 2.052 0.00 0.00 -0.041 A ATOM 17 C LIG 1 3.445 0.612 1.953 0.00 0.00 +0.020 A BRANCH 16 18 ATOM 18 C LIG 1 5.415 -0.817 1.236 0.00 0.00 +0.093 C BRANCH 18 19 ATOM 19 C LIG 1 5.223 -1.887 0.168 0.00 0.00 +0.074 A ATOM 20 C LIG 1 4.674 -1.527 -1.166 0.00 0.00 +0.011 A ATOM 21 C LIG 1 4.481 -2.567 -2.074 0.00 0.00 +0.050 A ATOM 22 C LIG 1 3.956 -2.317 -3.349 0.00 0.00 +0.014 A ATOM 23 C LIG 1 3.626 -1.015 -3.719 0.00 0.00 +0.001 A ATOM 24 C LIG 1 3.823 0.032 -2.819 0.00 0.00 +0.001 A ATOM 25 C LIG 1 4.839 -3.940 -1.684 0.00 0.00 +0.272 A ATOM 26 O LIG 1 4.680 -4.884 -2.449 0.00 0.00 -0.266 OA ATOM 27 N LIG 1 5.359 -4.093 -0.423 0.00 0.00 -0.242 N ATOM 28 H LIG 1 5.612 -5.035 -0.137 0.00 0.00 +0.192 HD ATOM 29 C LIG 1 4.347 -0.220 -1.547 0.00 0.00 +0.010 A ATOM 30 N LIG 1 5.541 -3.107 0.494 0.00 0.00 -0.175 NA ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 7 11 BRANCH 2 31 ATOM 31 C LIG 1 -4.003 1.571 -0.045 0.00 0.00 +0.068 C ATOM 32 C LIG 1 -4.263 1.677 -1.357 0.00 0.00 +0.013 C BRANCH 32 33 ATOM 33 C LIG 1 -5.013 0.685 -2.141 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -6.058 -0.074 -1.596 0.00 0.00 +0.040 A ATOM 35 C LIG 1 -6.753 -0.991 -2.402 0.00 0.00 +0.127 A ATOM 36 C LIG 1 -6.429 -1.146 -3.755 0.00 0.00 +0.033 A ATOM 37 C LIG 1 -5.403 -0.378 -4.302 0.00 0.00 +0.003 A ATOM 38 C LIG 1 -4.705 0.532 -3.502 0.00 0.00 +0.008 A BRANCH 35 39 ATOM 39 N LIG 1 -7.833 -1.795 -1.817 0.00 0.00 +0.056 N ATOM 40 O LIG 1 -8.015 -1.712 -0.594 0.00 0.00 -0.126 OA ATOM 41 O LIG 1 -8.493 -2.515 -2.580 0.00 0.00 -0.126 OA ENDBRANCH 35 39 ENDBRANCH 32 33 ENDBRANCH 2 31 TORSDOF 6