REMARK Name = BDB004874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.289 -0.260 2.123 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.934 0.653 2.086 0.00 0.00 -0.025 A ATOM 3 C LIG 1 1.957 0.525 1.131 0.00 0.00 +0.028 A ATOM 4 C LIG 1 3.072 1.379 1.126 0.00 0.00 +0.034 A ATOM 5 C LIG 1 3.161 2.378 2.094 0.00 0.00 +0.023 A ATOM 6 C LIG 1 2.150 2.529 3.046 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.047 1.677 3.040 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 4.041 1.159 0.122 0.00 0.00 -0.281 N ATOM 9 H LIG 1 3.831 0.398 -0.513 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 5.207 1.872 -0.106 0.00 0.00 +0.254 C ATOM 11 O LIG 1 5.580 2.842 0.543 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 6.054 1.401 -1.241 0.00 0.00 +0.107 A ATOM 13 C LIG 1 5.573 0.535 -2.228 0.00 0.00 +0.138 A ATOM 14 F LIG 1 4.315 0.069 -2.185 0.00 0.00 -0.205 F ATOM 15 C LIG 1 6.377 0.117 -3.291 0.00 0.00 +0.039 A ATOM 16 C LIG 1 7.691 0.564 -3.386 0.00 0.00 +0.006 A ATOM 17 C LIG 1 8.191 1.425 -2.412 0.00 0.00 +0.039 A ATOM 18 C LIG 1 7.378 1.837 -1.353 0.00 0.00 +0.138 A ATOM 19 F LIG 1 7.931 2.649 -0.441 0.00 0.00 -0.205 F ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 N LIG 1 -1.514 0.497 1.819 0.00 0.00 -0.322 N ATOM 21 H LIG 1 -2.345 0.028 2.162 0.00 0.00 +0.148 HD BRANCH 20 25 ATOM 22 C LIG 1 -4.222 3.128 -1.209 0.00 0.00 +0.063 A ATOM 23 C LIG 1 -3.092 2.315 -0.980 0.00 0.00 +0.088 A ATOM 24 C LIG 1 -2.882 1.843 0.331 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -1.758 1.014 0.538 0.00 0.00 +0.130 A ATOM 26 N LIG 1 -0.909 0.716 -0.454 0.00 0.00 -0.220 NA ATOM 27 C LIG 1 -1.178 1.225 -1.653 0.00 0.00 +0.223 A ATOM 28 C LIG 1 -3.772 2.216 1.371 0.00 0.00 +0.013 A ATOM 29 C LIG 1 -4.876 3.021 1.125 0.00 0.00 +0.002 A ATOM 30 N LIG 1 -2.229 1.990 -1.968 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 -5.103 3.471 -0.165 0.00 0.00 +0.015 A BRANCH 22 35 ATOM 32 N LIG 1 -3.745 3.427 -3.604 0.00 0.00 -0.325 N ATOM 33 H LIG 1 -3.964 3.813 -4.510 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 -2.899 2.879 -3.476 0.00 0.00 +0.145 HD ATOM 35 C LIG 1 -4.574 3.686 -2.554 0.00 0.00 +0.244 C ATOM 36 O LIG 1 -5.583 4.362 -2.725 0.00 0.00 -0.270 OA ENDBRANCH 22 35 ENDBRANCH 20 25 ENDBRANCH 1 20 BRANCH 1 37 ATOM 37 C LIG 1 -0.175 -1.607 1.374 0.00 0.00 +0.042 C BRANCH 37 38 ATOM 38 C LIG 1 -1.373 -2.530 1.640 0.00 0.00 +0.086 C BRANCH 38 39 ATOM 39 N LIG 1 -1.183 -3.892 1.110 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 -2.200 -4.824 1.628 0.00 0.00 +0.084 C ATOM 41 C LIG 1 -3.595 -4.616 1.033 0.00 0.00 +0.015 C ATOM 42 C LIG 1 -3.559 -4.653 -0.491 0.00 0.00 +0.002 C ATOM 43 C LIG 1 -2.487 -3.716 -1.039 0.00 0.00 +0.015 C ATOM 44 C LIG 1 -1.138 -3.964 -0.360 0.00 0.00 +0.084 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 9