REMARK Name = BDB055240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.302 1.712 -0.530 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.956 0.748 -0.503 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.169 1.528 0.116 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.666 0.593 -0.963 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.324 -0.338 -1.691 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.003 -0.242 -0.750 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 -3.732 0.130 -2.064 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.740 -0.911 -2.599 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -6.163 -0.696 -2.036 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -7.284 -1.157 -2.974 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.852 -2.334 -3.832 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.666 -1.971 -4.723 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.774 -0.875 -4.136 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.952 -0.432 0.474 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 -3.780 0.623 3.944 0.00 0.00 -0.143 N ATOM 16 C LIG 1 -3.334 1.714 3.206 0.00 0.00 +0.427 C ATOM 17 O LIG 1 -3.252 2.879 3.562 0.00 0.00 -0.224 OA ATOM 18 O LIG 1 -3.025 1.310 1.929 0.00 0.00 -0.441 OA ATOM 19 C LIG 1 -3.312 -0.100 1.833 0.00 0.00 +0.228 C ATOM 20 C LIG 1 -4.237 -0.357 3.004 0.00 0.00 +0.190 C BRANCH 15 22 ATOM 21 C LIG 1 -4.230 0.889 6.185 0.00 0.00 +0.227 C ATOM 22 O LIG 1 -4.791 0.971 4.877 0.00 0.00 -0.278 OA ENDBRANCH 15 22 ENDBRANCH 14 19 BRANCH 14 23 ATOM 23 O LIG 1 -4.425 -1.786 0.526 0.00 0.00 -0.386 OA ATOM 24 H LIG 1 -3.666 -2.388 0.407 0.00 0.00 +0.210 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 1.656 1.163 -0.490 0.00 0.00 -0.302 N ATOM 26 H LIG 1 2.113 1.034 -1.382 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.044 0.341 0.546 0.00 0.00 +0.234 C ATOM 28 O LIG 1 1.317 0.113 1.514 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 3.460 -0.261 0.415 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 N LIG 1 3.773 -0.898 1.688 0.00 0.00 -0.269 N ATOM 31 H LIG 1 3.033 -1.004 2.375 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 5.046 -1.131 2.096 0.00 0.00 +0.401 C ATOM 33 O LIG 1 6.037 -0.920 1.416 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 5.022 -1.621 3.355 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 6.253 -1.961 4.041 0.00 0.00 +0.107 C ATOM 36 C LIG 1 7.001 -3.087 3.318 0.00 0.00 +0.055 C ATOM 37 C LIG 1 7.136 -0.725 4.245 0.00 0.00 +0.055 C ATOM 38 C LIG 1 5.802 -2.475 5.417 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 3.560 -1.271 -0.746 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 3.763 -0.629 -2.101 0.00 0.00 -0.045 A ATOM 41 C LIG 1 2.790 -0.754 -3.102 0.00 0.00 +0.004 A ATOM 42 C LIG 1 2.962 -0.129 -4.338 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.112 0.615 -4.591 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.095 0.730 -3.610 0.00 0.00 +0.000 A ATOM 45 C LIG 1 4.924 0.108 -2.372 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 0.176 2.863 -1.540 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 1.087 4.003 -1.239 0.00 0.00 +0.038 A ATOM 48 N LIG 1 2.300 4.184 -1.862 0.00 0.00 -0.348 N ATOM 49 H LIG 1 2.713 3.591 -2.570 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 2.863 5.316 -1.346 0.00 0.00 +0.196 A ATOM 51 N LIG 1 2.090 5.869 -0.442 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 0.984 5.062 -0.364 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 17