REMARK Name = BDB028051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.940 1.406 0.222 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.347 1.858 0.523 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.786 2.980 0.700 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.209 0.672 0.601 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.564 0.612 0.872 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.172 -0.650 0.897 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -2.389 -1.805 0.648 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.012 -1.726 0.364 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.438 -0.458 0.353 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.979 -0.048 0.101 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.559 2.320 -0.328 0.00 0.00 -0.035 A ATOM 12 C LIG 1 3.335 1.615 -0.267 0.00 0.00 +0.028 A ATOM 13 C LIG 1 2.113 2.200 0.111 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.113 3.566 0.391 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.295 4.306 0.333 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.498 3.688 -0.009 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.930 1.586 -0.724 0.00 0.00 +0.049 C ATOM 18 C LIG 1 5.955 0.774 -2.053 0.00 0.00 +0.174 C ATOM 19 O LIG 1 7.272 1.307 -2.370 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 7.000 2.428 -1.482 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 6.563 0.868 0.490 0.00 0.00 +0.092 C BRANCH 21 24 ATOM 22 C LIG 1 7.868 -1.938 0.105 0.00 0.00 +0.151 C ATOM 23 N LIG 1 6.544 -1.675 0.603 0.00 0.00 -0.320 N ATOM 24 C LIG 1 5.943 -0.456 0.797 0.00 0.00 +0.134 A ATOM 25 N LIG 1 4.738 -0.665 1.288 0.00 0.00 -0.135 NA ATOM 26 N LIG 1 4.532 -2.019 1.375 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 5.628 -2.613 0.970 0.00 0.00 +0.224 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 -0.194 -2.965 0.116 0.00 0.00 +0.418 C ATOM 29 F LIG 1 0.528 -3.336 1.206 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -0.946 -4.049 -0.223 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.704 -2.809 -0.897 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 -4.652 -0.783 1.195 0.00 0.00 +0.119 C BRANCH 32 33 ATOM 33 N LIG 1 -5.408 -1.392 0.091 0.00 0.00 -0.297 NA ATOM 34 C LIG 1 -6.741 -1.858 0.494 0.00 0.00 +0.096 C ATOM 35 C LIG 1 -7.916 -1.001 0.011 0.00 0.00 +0.098 C ATOM 36 C LIG 1 -7.844 -0.910 -1.514 0.00 0.00 +0.256 C ATOM 37 F LIG 1 -8.583 -1.939 -2.031 0.00 0.00 -0.205 F ATOM 38 F LIG 1 -8.446 0.219 -1.963 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -6.453 -1.020 -2.117 0.00 0.00 +0.091 C ATOM 40 C LIG 1 -5.386 -0.578 -1.132 0.00 0.00 +0.090 C BRANCH 35 41 ATOM 41 C LIG 1 -7.954 0.356 0.716 0.00 0.00 +0.166 C BRANCH 41 42 ATOM 42 O LIG 1 -9.232 0.970 0.597 0.00 0.00 -0.394 OA ATOM 43 H LIG 1 -9.902 0.371 0.965 0.00 0.00 +0.209 HD ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 9