REMARK Name = BDB012057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.480 -0.625 -0.629 0.00 0.00 +0.126 A ATOM 2 N LIG 1 2.152 -0.802 -0.714 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 1.355 -0.047 0.075 0.00 0.00 +0.125 A ATOM 4 C LIG 1 1.829 0.899 0.984 0.00 0.00 +0.035 A ATOM 5 C LIG 1 3.213 1.071 1.056 0.00 0.00 +0.016 A ATOM 6 C LIG 1 4.045 0.307 0.237 0.00 0.00 +0.044 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.951 1.687 1.849 0.00 0.00 +0.084 A ATOM 8 N LIG 1 0.736 1.380 3.187 0.00 0.00 -0.299 N ATOM 9 C LIG 1 -0.193 2.294 3.670 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -0.573 2.187 5.038 0.00 0.00 +0.050 A ATOM 11 C LIG 1 -0.050 1.216 5.817 0.00 0.00 -0.046 A ATOM 12 C LIG 1 0.914 0.264 5.268 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -0.418 1.052 7.261 0.00 0.00 +0.044 C ATOM 14 N LIG 1 -0.586 3.123 2.732 0.00 0.00 -0.227 NA ATOM 15 C LIG 1 1.281 0.367 3.980 0.00 0.00 +0.093 A ATOM 16 C LIG 1 0.104 2.760 1.596 0.00 0.00 +0.101 A BRANCH 16 17 ATOM 17 C LIG 1 -0.130 3.444 0.340 0.00 0.00 +0.039 A ATOM 18 C LIG 1 0.786 3.565 -0.682 0.00 0.00 +0.124 A ATOM 19 N LIG 1 0.546 4.208 -1.849 0.00 0.00 -0.240 NA ATOM 20 C LIG 1 -0.678 4.749 -1.995 0.00 0.00 +0.126 A ATOM 21 C LIG 1 -0.968 5.483 -3.266 0.00 0.00 +0.088 C ATOM 22 N LIG 1 -1.642 4.715 -1.058 0.00 0.00 -0.240 NA ATOM 23 C LIG 1 -1.337 4.067 0.090 0.00 0.00 +0.124 A ENDBRANCH 16 17 ENDBRANCH 4 7 BRANCH 1 25 ATOM 24 C LIG 1 4.018 -2.408 -2.268 0.00 0.00 +0.235 C ATOM 25 N LIG 1 4.353 -1.364 -1.425 0.00 0.00 -0.269 N ATOM 26 H LIG 1 5.353 -1.207 -1.347 0.00 0.00 +0.156 HD ATOM 27 O LIG 1 2.906 -2.892 -2.443 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 5.264 -2.897 -3.057 0.00 0.00 +0.137 C ATOM 29 C LIG 1 5.069 -4.338 -3.526 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 7.700 -2.735 -2.982 0.00 0.00 +0.101 C ATOM 31 N LIG 1 6.471 -2.736 -2.196 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 6.499 -3.521 -1.541 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 3 33 ATOM 33 C LIG 1 -0.040 -0.302 -0.110 0.00 0.00 -0.040 C ATOM 34 C LIG 1 -1.215 -0.490 -0.265 0.00 0.00 -0.059 C BRANCH 34 35 ATOM 35 C LIG 1 -2.616 -0.703 -0.447 0.00 0.00 +0.026 A ATOM 36 C LIG 1 -3.114 -1.998 -0.584 0.00 0.00 +0.026 A ATOM 37 C LIG 1 -4.490 -2.210 -0.754 0.00 0.00 -0.000 A ATOM 38 C LIG 1 -5.001 -3.569 -0.894 0.00 0.00 +0.015 A ATOM 39 C LIG 1 -6.311 -3.775 -1.052 0.00 0.00 +0.071 A ATOM 40 C LIG 1 -7.284 -2.658 -1.092 0.00 0.00 +0.252 A ATOM 41 N LIG 1 -6.778 -1.369 -0.962 0.00 0.00 -0.311 N ATOM 42 C LIG 1 -7.712 -0.257 -1.006 0.00 0.00 +0.152 C ATOM 43 O LIG 1 -8.473 -2.932 -1.238 0.00 0.00 -0.268 OA ATOM 44 C LIG 1 -5.380 -1.121 -0.789 0.00 0.00 +0.052 A ATOM 45 C LIG 1 -4.863 0.176 -0.654 0.00 0.00 +0.027 A ATOM 46 C LIG 1 -3.490 0.383 -0.483 0.00 0.00 +0.019 A ENDBRANCH 34 35 ENDBRANCH 3 33 TORSDOF 7