REMARK Name = BDB020055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.326 -0.979 0.785 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.683 0.363 0.969 0.00 0.00 +0.021 A ATOM 3 C LIG 1 2.032 0.753 0.966 0.00 0.00 -0.015 A ATOM 4 C LIG 1 3.019 -0.228 0.784 0.00 0.00 +0.013 A ATOM 5 C LIG 1 2.683 -1.573 0.572 0.00 0.00 -0.029 A ATOM 6 C LIG 1 1.329 -1.936 0.577 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 2.411 2.160 1.142 0.00 0.00 +0.012 A ATOM 8 C LIG 1 2.316 3.123 0.120 0.00 0.00 +0.151 A ATOM 9 N LIG 1 2.662 4.435 0.323 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 3.130 4.793 1.536 0.00 0.00 +0.111 A ATOM 11 C LIG 1 3.268 3.913 2.589 0.00 0.00 +0.020 A ATOM 12 C LIG 1 2.903 2.586 2.387 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 1.798 2.735 -1.262 0.00 0.00 +0.435 C ATOM 14 F LIG 1 0.476 2.385 -1.245 0.00 0.00 -0.164 F ATOM 15 F LIG 1 2.457 1.674 -1.813 0.00 0.00 -0.164 F ATOM 16 F LIG 1 1.890 3.734 -2.189 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 -2.024 -0.636 1.373 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -1.752 0.202 1.860 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 -1.094 -1.437 0.752 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -1.375 -2.499 0.207 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 -3.447 -0.912 1.292 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 -6.852 -1.225 -2.425 0.00 0.00 +0.047 C ATOM 23 C LIG 1 -5.726 -0.495 -1.760 0.00 0.00 -0.015 A ATOM 24 C LIG 1 -5.296 0.737 -2.252 0.00 0.00 +0.126 A ATOM 25 F LIG 1 -5.879 1.261 -3.340 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -4.269 1.441 -1.636 0.00 0.00 +0.039 A ATOM 27 C LIG 1 -3.658 0.919 -0.496 0.00 0.00 +0.008 A ATOM 28 C LIG 1 -4.073 -0.313 0.039 0.00 0.00 -0.027 A ATOM 29 C LIG 1 -5.116 -1.007 -0.606 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 -4.081 -0.463 2.590 0.00 0.00 +0.014 C ATOM 31 C LIG 1 -5.448 0.174 2.709 0.00 0.00 +0.006 C ATOM 32 C LIG 1 -4.216 0.993 2.983 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 3.752 -2.614 0.318 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 4.479 -2.359 -0.910 0.00 0.00 -0.315 N ATOM 35 C LIG 1 5.587 -1.563 -1.046 0.00 0.00 +0.089 C ATOM 36 N LIG 1 6.408 -1.158 -0.147 0.00 0.00 -0.289 NA ATOM 37 H LIG 1 6.156 -1.557 0.756 0.00 0.00 +0.188 HD ATOM 38 C LIG 1 5.761 -1.148 -2.489 0.00 0.00 +0.072 C ATOM 39 C LIG 1 4.867 -2.159 -3.201 0.00 0.00 +0.026 C ATOM 40 C LIG 1 3.773 -2.481 -2.183 0.00 0.00 +0.107 C ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8