REMARK Name = BDB004853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.395 -0.282 -0.005 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -0.987 -0.183 0.259 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.908 0.145 -0.748 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.440 0.366 -2.041 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.077 0.262 -2.324 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.832 -0.062 -1.317 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -3.269 0.215 -0.380 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -3.469 0.024 0.593 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.332 0.602 -1.175 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -4.280 1.030 -2.321 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.667 0.518 -0.517 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -6.625 1.490 -0.817 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -7.885 1.438 -0.218 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -8.211 0.412 0.676 0.00 0.00 +0.130 A ATOM 15 C LIG 1 -7.260 -0.570 0.960 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -5.993 -0.521 0.363 0.00 0.00 +0.016 A BRANCH 14 17 ATOM 17 O LIG 1 -9.476 0.489 1.184 0.00 0.00 -0.406 OA BRANCH 17 18 ATOM 18 C LIG 1 -9.882 -0.506 2.107 0.00 0.00 +0.575 C ATOM 19 F LIG 1 -11.148 -0.246 2.500 0.00 0.00 -0.133 F ATOM 20 F LIG 1 -9.093 -0.502 3.203 0.00 0.00 -0.133 F ATOM 21 F LIG 1 -9.860 -1.732 1.543 0.00 0.00 -0.133 F ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 C LIG 1 1.348 -0.645 1.124 0.00 0.00 +0.102 C BRANCH 22 24 ATOM 23 C LIG 1 1.394 -3.098 0.221 0.00 0.00 +0.006 C ATOM 24 C LIG 1 1.568 -2.147 1.401 0.00 0.00 +0.024 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 N LIG 1 2.544 0.211 1.171 0.00 0.00 -0.322 N ATOM 26 H LIG 1 2.284 1.172 0.960 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 3.755 -0.081 0.539 0.00 0.00 +0.130 A ATOM 28 C LIG 1 4.860 0.779 0.727 0.00 0.00 +0.041 A ATOM 29 C LIG 1 6.051 0.447 0.050 0.00 0.00 +0.088 A ATOM 30 C LIG 1 7.160 1.304 0.215 0.00 0.00 +0.063 A ATOM 31 C LIG 1 7.088 2.446 1.036 0.00 0.00 +0.015 A ATOM 32 C LIG 1 5.920 2.756 1.712 0.00 0.00 +0.002 A ATOM 33 N LIG 1 6.108 -0.661 -0.722 0.00 0.00 -0.235 NA ATOM 34 C LIG 1 5.012 -1.421 -0.805 0.00 0.00 +0.223 A ATOM 35 C LIG 1 4.816 1.927 1.560 0.00 0.00 +0.013 A ATOM 36 N LIG 1 3.845 -1.182 -0.212 0.00 0.00 -0.220 NA BRANCH 30 37 ATOM 37 C LIG 1 8.481 1.076 -0.453 0.00 0.00 +0.244 C ATOM 38 O LIG 1 9.428 1.837 -0.280 0.00 0.00 -0.270 OA ATOM 39 N LIG 1 8.620 -0.006 -1.269 0.00 0.00 -0.325 N ATOM 40 H LIG 1 9.512 -0.176 -1.712 0.00 0.00 +0.145 HD ATOM 41 H LIG 1 7.852 -0.657 -1.408 0.00 0.00 +0.145 HD ENDBRANCH 30 37 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 1 22 TORSDOF 9