REMARK Name = BDB030995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.294 0.777 0.087 0.00 0.00 +0.047 A ATOM 2 C LIG 1 4.321 -0.622 0.334 0.00 0.00 +0.065 A ATOM 3 C LIG 1 3.104 -1.325 0.147 0.00 0.00 +0.058 A ATOM 4 C LIG 1 1.927 -0.725 -0.296 0.00 0.00 +0.009 A ATOM 5 C LIG 1 0.929 -1.745 -0.391 0.00 0.00 +0.026 A ATOM 6 C LIG 1 1.505 -2.920 0.046 0.00 0.00 +0.093 A ATOM 7 C LIG 1 1.940 0.655 -0.558 0.00 0.00 +0.012 A ATOM 8 N LIG 1 2.813 -2.659 0.355 0.00 0.00 -0.360 N ATOM 9 H LIG 1 3.469 -3.333 0.731 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 3.117 1.387 -0.359 0.00 0.00 +0.024 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.464 -1.624 -0.790 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -1.018 -2.347 -1.821 0.00 0.00 +0.099 A ATOM 13 C LIG 1 -2.356 -2.106 -2.028 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -3.084 -1.229 -1.311 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -2.450 -0.548 -0.353 0.00 0.00 +0.216 A ATOM 16 N LIG 1 -1.161 -0.723 -0.061 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 -0.278 -3.317 -2.664 0.00 0.00 +0.421 C ATOM 18 F LIG 1 -0.973 -3.681 -3.783 0.00 0.00 -0.166 F ATOM 19 F LIG 1 0.916 -2.856 -3.126 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -0.013 -4.488 -2.019 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 -3.111 0.399 0.412 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -2.518 0.542 1.224 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -4.528 0.144 0.683 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -5.407 0.683 -0.484 0.00 0.00 +0.106 C ATOM 25 N LIG 1 -6.816 0.947 -0.142 0.00 0.00 -0.304 NA ATOM 26 C LIG 1 -7.562 -0.290 0.074 0.00 0.00 +0.104 C ATOM 27 C LIG 1 -6.952 1.881 0.986 0.00 0.00 +0.084 C ATOM 28 C LIG 1 -5.667 2.127 1.786 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -4.910 0.824 2.017 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 5.707 2.853 0.100 0.00 0.00 +0.404 C ATOM 31 N LIG 1 5.468 1.526 0.321 0.00 0.00 -0.251 N ATOM 32 H LIG 1 6.252 1.062 0.768 0.00 0.00 +0.158 HD ATOM 33 O LIG 1 4.967 3.683 -0.403 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 7.359 4.490 0.370 0.00 0.00 +0.282 C ATOM 35 O LIG 1 6.967 3.126 0.537 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 C LIG 1 5.590 -1.353 0.709 0.00 0.00 +0.275 C ATOM 37 F LIG 1 6.435 -0.600 1.475 0.00 0.00 -0.200 F ATOM 38 F LIG 1 5.343 -2.477 1.450 0.00 0.00 -0.200 F ATOM 39 C LIG 1 6.358 -1.790 -0.530 0.00 0.00 +0.091 C ENDBRANCH 2 36 TORSDOF 7