REMARK Name = BDB035590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.058 2.255 0.936 0.00 0.00 +0.029 A ATOM 2 C LIG 1 -3.964 1.186 0.942 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -3.623 -0.125 0.547 0.00 0.00 -0.030 A ATOM 4 C LIG 1 -2.279 -0.321 0.164 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -1.321 0.709 0.169 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -1.734 1.982 0.580 0.00 0.00 +0.046 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 0.021 0.453 -0.237 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.045 1.400 -0.370 0.00 0.00 +0.251 C ATOM 9 O LIG 1 1.056 2.604 -0.196 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.240 0.680 -0.832 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.494 1.186 -1.120 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.474 0.299 -1.588 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.139 -1.064 -1.770 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.861 -1.567 -1.457 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.917 -0.661 -0.985 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.487 -0.878 -0.606 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 2.519 -3.022 -1.635 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.534 -3.775 -2.136 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.149 -3.610 -0.465 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.464 -3.195 -2.481 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.838 0.832 -1.968 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.973 0.001 -1.578 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 7.796 0.287 -2.108 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.213 -0.228 -0.142 0.00 0.00 +0.017 C ATOM 25 C LIG 1 6.602 0.817 0.838 0.00 0.00 +0.022 C ATOM 26 C LIG 1 7.980 0.849 1.546 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.606 0.409 0.202 0.00 0.00 +0.022 C ATOM 28 C LIG 1 7.055 -1.705 0.226 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 5 7 BRANCH 3 29 ATOM 29 C LIG 1 -4.744 -1.291 0.544 0.00 0.00 +0.060 C ATOM 30 C LIG 1 -4.322 -2.787 0.369 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -4.240 -2.897 1.906 0.00 0.00 +0.120 C ATOM 32 C LIG 1 -5.254 -1.732 1.964 0.00 0.00 +0.051 C BRANCH 29 33 ATOM 33 C LIG 1 -5.917 -0.905 -0.450 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -5.817 -0.636 -1.788 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -4.636 -0.634 -2.605 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -7.077 -0.339 -2.208 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -7.906 -0.417 -1.194 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -7.174 -0.763 -0.082 0.00 0.00 -0.134 NA ENDBRANCH 29 33 BRANCH 31 39 ATOM 39 O LIG 1 -4.692 -4.136 2.490 0.00 0.00 -0.380 OA ATOM 40 C LIG 1 -3.807 -5.245 2.366 0.00 0.00 +0.194 C ENDBRANCH 31 39 ENDBRANCH 3 29 BRANCH 1 41 ATOM 41 N LIG 1 -3.500 3.495 1.408 0.00 0.00 -0.340 N ATOM 42 H LIG 1 -4.489 3.641 1.208 0.00 0.00 +0.146 HD BRANCH 41 43 ATOM 43 C LIG 1 -2.705 4.689 1.177 0.00 0.00 +0.128 C BRANCH 43 45 ATOM 44 C LIG 1 -3.914 6.882 0.936 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -3.512 5.844 1.684 0.00 0.00 -0.016 C ENDBRANCH 43 45 ENDBRANCH 41 43 ENDBRANCH 1 41 TORSDOF 11