REMARK Name = BDB005055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.316 -0.935 -1.021 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.238 -0.366 -0.339 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -1.035 -0.005 -1.000 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -0.906 -0.211 -2.387 0.00 0.00 +0.088 A ATOM 5 N LIG 1 0.222 0.157 -3.034 0.00 0.00 -0.235 NA ATOM 6 C LIG 1 1.194 0.733 -2.318 0.00 0.00 +0.223 A ATOM 7 N LIG 1 1.169 0.972 -1.009 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -1.998 -0.789 -3.066 0.00 0.00 +0.063 A ATOM 9 C LIG 1 0.067 0.589 -0.344 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -3.184 -1.142 -2.391 0.00 0.00 +0.020 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -2.000 -1.040 -4.541 0.00 0.00 +0.244 C ATOM 12 O LIG 1 -3.039 -1.294 -5.144 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -0.814 -0.976 -5.212 0.00 0.00 -0.325 N ATOM 14 H LIG 1 -0.009 -0.554 -4.751 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 -0.847 -0.980 -6.220 0.00 0.00 +0.145 HD ENDBRANCH 8 11 BRANCH 9 16 ATOM 16 N LIG 1 -0.006 0.838 1.040 0.00 0.00 -0.324 N ATOM 17 H LIG 1 -0.256 -0.022 1.523 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 1.133 1.490 1.675 0.00 0.00 +0.138 C BRANCH 18 19 ATOM 19 C LIG 1 2.039 0.477 2.336 0.00 0.00 -0.029 A ATOM 20 C LIG 1 3.099 -0.105 1.622 0.00 0.00 +0.028 A ATOM 21 C LIG 1 3.976 -1.025 2.217 0.00 0.00 +0.029 A ATOM 22 C LIG 1 3.716 -1.413 3.537 0.00 0.00 +0.023 A ATOM 23 C LIG 1 2.652 -0.860 4.257 0.00 0.00 +0.002 A ATOM 24 C LIG 1 1.820 0.084 3.663 0.00 0.00 +0.005 A BRANCH 21 25 ATOM 25 N LIG 1 4.980 -1.606 1.432 0.00 0.00 -0.316 N ATOM 26 H LIG 1 5.159 -1.066 0.591 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 6.215 -2.023 2.064 0.00 0.00 +0.231 C BRANCH 27 28 ATOM 28 C LIG 1 7.379 -1.818 1.110 0.00 0.00 -0.001 A ATOM 29 C LIG 1 7.863 -0.519 0.873 0.00 0.00 +0.011 A ATOM 30 C LIG 1 8.915 -0.292 -0.023 0.00 0.00 +0.046 A ATOM 31 C LIG 1 9.509 -1.362 -0.690 0.00 0.00 +0.120 A ATOM 32 C LIG 1 9.041 -2.657 -0.455 0.00 0.00 +0.046 A ATOM 33 C LIG 1 7.985 -2.884 0.431 0.00 0.00 +0.011 A BRANCH 31 34 ATOM 34 O LIG 1 10.551 -1.282 -1.573 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 10.932 0.019 -2.001 0.00 0.00 +0.277 C ENDBRANCH 31 34 ENDBRANCH 27 28 BRANCH 27 36 ATOM 36 O LIG 1 6.046 -3.384 2.381 0.00 0.00 -0.370 OA ATOM 37 H LIG 1 5.123 -3.526 2.109 0.00 0.00 +0.212 HD ENDBRANCH 27 36 ENDBRANCH 25 27 ENDBRANCH 21 25 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 9 16 BRANCH 1 38 ATOM 38 C LIG 1 -4.598 -1.280 -0.301 0.00 0.00 +0.116 C BRANCH 38 39 ATOM 39 N LIG 1 -5.251 -0.067 0.183 0.00 0.00 -0.311 NA ATOM 40 H LIG 1 -5.386 0.562 -0.608 0.00 0.00 +0.122 HD BRANCH 39 41 ATOM 41 C LIG 1 -6.568 -0.360 0.755 0.00 0.00 +0.096 C BRANCH 41 42 ATOM 42 C LIG 1 -7.267 0.878 1.375 0.00 0.00 +0.099 C BRANCH 42 43 ATOM 43 N LIG 1 -7.545 2.061 0.537 0.00 0.00 -0.302 NA BRANCH 43 44 ATOM 44 C LIG 1 -8.236 1.774 -0.725 0.00 0.00 +0.081 C ATOM 45 C LIG 1 -9.611 1.142 -0.522 0.00 0.00 +0.020 C ENDBRANCH 43 44 BRANCH 43 47 ATOM 46 C LIG 1 -6.754 4.384 0.197 0.00 0.00 +0.020 C ATOM 47 C LIG 1 -6.365 2.917 0.356 0.00 0.00 +0.081 C ENDBRANCH 43 47 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 16