REMARK Name = BDB022678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.084 1.579 -2.321 0.00 0.00 +0.139 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.272 1.255 -2.908 0.00 0.00 -0.029 A ATOM 3 C LIG 1 1.414 1.221 -2.087 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.665 0.900 -2.617 0.00 0.00 +0.034 A ATOM 5 C LIG 1 2.770 0.607 -3.982 0.00 0.00 +0.023 A ATOM 6 C LIG 1 1.642 0.624 -4.804 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.397 0.942 -4.269 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.850 0.854 -1.865 0.00 0.00 -0.284 N ATOM 9 H LIG 1 4.711 0.640 -2.361 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 4.041 1.086 -0.513 0.00 0.00 +0.234 C ATOM 11 O LIG 1 3.149 1.362 0.290 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C LIG 1 5.556 0.959 -0.098 0.00 0.00 +0.145 C ATOM 13 N LIG 1 6.448 0.471 -1.204 0.00 0.00 -0.288 NA ATOM 14 C LIG 1 7.502 1.407 -0.763 0.00 0.00 +0.087 C ATOM 15 C LIG 1 6.394 2.265 -0.123 0.00 0.00 +0.044 C BRANCH 13 16 ATOM 16 C LIG 1 6.829 -0.939 -1.094 0.00 0.00 +0.112 C BRANCH 16 17 ATOM 17 C LIG 1 7.351 -1.473 0.210 0.00 0.00 -0.007 C ATOM 18 C LIG 1 8.602 -1.935 0.375 0.00 0.00 +0.064 C BRANCH 18 19 ATOM 19 C LIG 1 9.020 -2.619 1.624 0.00 0.00 +0.239 C ATOM 20 N LIG 1 8.889 -1.946 2.825 0.00 0.00 -0.304 N ATOM 21 C LIG 1 9.181 -2.678 4.046 0.00 0.00 +0.132 C ATOM 22 C LIG 1 8.742 -0.505 2.968 0.00 0.00 +0.132 C ATOM 23 O LIG 1 9.469 -3.759 1.525 0.00 0.00 -0.271 OA ENDBRANCH 18 19 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 -1.686 0.363 -1.828 0.00 0.00 -0.309 N ATOM 25 H LIG 1 -1.029 -0.365 -1.569 0.00 0.00 +0.149 HD BRANCH 24 29 ATOM 26 C LIG 1 -5.795 2.238 -0.718 0.00 0.00 +0.019 A ATOM 27 C LIG 1 -5.059 1.087 -0.516 0.00 0.00 +0.166 A ATOM 28 N LIG 1 -3.871 1.271 -1.171 0.00 0.00 -0.183 N ATOM 29 C LIG 1 -2.892 0.261 -1.167 0.00 0.00 +0.221 A ATOM 30 N LIG 1 -3.149 -0.838 -0.506 0.00 0.00 -0.181 NA ATOM 31 C LIG 1 -4.355 -0.973 0.150 0.00 0.00 +0.220 A ATOM 32 N LIG 1 -3.770 2.475 -1.784 0.00 0.00 -0.170 NA ATOM 33 N LIG 1 -5.295 -0.067 0.153 0.00 0.00 -0.195 NA ATOM 34 C LIG 1 -4.941 3.053 -1.504 0.00 0.00 +0.141 A BRANCH 26 36 ATOM 35 C LIG 1 -7.188 3.754 0.713 0.00 0.00 +0.012 C ATOM 36 C LIG 1 -7.175 2.538 -0.214 0.00 0.00 +0.018 C ATOM 37 C LIG 1 -8.165 2.729 -1.366 0.00 0.00 +0.012 C ENDBRANCH 26 36 BRANCH 31 38 ATOM 38 N LIG 1 -4.498 -2.163 0.803 0.00 0.00 -0.310 N ATOM 39 H LIG 1 -3.777 -2.823 0.534 0.00 0.00 +0.149 HD BRANCH 38 40 ATOM 40 C LIG 1 -5.753 -2.759 1.235 0.00 0.00 +0.077 C ATOM 41 C LIG 1 -6.427 -1.963 2.349 0.00 0.00 +0.050 C ATOM 42 C LIG 1 -7.685 -2.684 2.824 0.00 0.00 +0.161 C ATOM 43 O LIG 1 -8.281 -3.510 1.819 0.00 0.00 -0.380 OA ATOM 44 C LIG 1 -8.159 -2.958 0.511 0.00 0.00 +0.161 C ATOM 45 C LIG 1 -6.704 -3.014 0.061 0.00 0.00 +0.050 C ENDBRANCH 38 40 ENDBRANCH 31 38 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 11