REMARK Name = BDB042849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.720 -0.203 -2.804 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -2.648 0.693 -2.686 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -2.900 2.019 -2.813 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -4.171 2.381 -3.043 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -5.220 1.548 -3.153 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -4.989 0.227 -3.039 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.330 0.344 -2.468 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.380 1.383 -2.055 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.738 0.621 -1.351 0.00 0.00 +0.013 C ATOM 10 C LIG 1 0.773 0.758 0.195 0.00 0.00 +0.094 C ATOM 11 N LIG 1 2.266 0.715 0.103 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.129 1.284 -1.274 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.639 -0.807 -1.883 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.869 -0.982 -2.061 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 2.930 1.661 1.034 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 3.066 1.077 2.486 0.00 0.00 -0.000 C ATOM 17 C LIG 1 3.655 2.113 3.459 0.00 0.00 +0.009 C ATOM 18 C LIG 1 1.751 0.577 3.097 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.330 2.072 0.468 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 5.308 0.918 0.169 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 6.436 0.808 1.206 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 7.342 -0.328 0.942 0.00 0.00 -0.300 NA ATOM 23 C LIG 1 8.086 -0.659 2.163 0.00 0.00 +0.105 C BRANCH 22 24 ATOM 24 C LIG 1 8.269 -0.040 -0.183 0.00 0.00 +0.156 C BRANCH 24 25 ATOM 25 C LIG 1 9.093 -1.224 -0.716 0.00 0.00 +0.355 C ATOM 26 F LIG 1 8.289 -2.129 -1.328 0.00 0.00 -0.208 F ATOM 27 F LIG 1 9.951 -0.770 -1.671 0.00 0.00 -0.208 F ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 28 ATOM 28 O LIG 1 -3.497 -1.569 -2.710 0.00 0.00 -0.434 OA BRANCH 28 30 ATOM 29 C LIG 1 -5.030 -2.598 -1.143 0.00 0.00 +0.082 A ATOM 30 C LIG 1 -4.595 -2.353 -2.453 0.00 0.00 +0.143 A ATOM 31 C LIG 1 -5.228 -2.979 -3.530 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -6.308 -3.832 -3.294 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -6.725 -4.072 -1.987 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -7.750 -4.906 -1.768 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -6.090 -3.475 -0.905 0.00 0.00 +0.055 A BRANCH 29 37 ATOM 36 N LIG 1 -4.914 -0.958 0.723 0.00 0.00 -0.295 N ATOM 37 C LIG 1 -4.318 -2.007 0.003 0.00 0.00 +0.250 C ATOM 38 O LIG 1 -3.215 -2.481 0.267 0.00 0.00 -0.270 OA BRANCH 36 39 ATOM 39 C LIG 1 -4.089 -0.340 1.785 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -4.885 0.188 2.979 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -3.191 0.760 1.210 0.00 0.00 +0.028 C ENDBRANCH 36 39 BRANCH 36 43 ATOM 42 C LIG 1 -7.391 -0.708 0.991 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -6.130 -0.261 0.266 0.00 0.00 +0.105 C ENDBRANCH 36 43 ENDBRANCH 29 37 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 14