REMARK Name = BDB061808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.850 0.184 0.615 0.00 0.00 +0.076 A ATOM 2 C LIG 1 1.796 -0.827 0.319 0.00 0.00 +0.143 A ATOM 3 C LIG 1 3.167 -0.598 0.502 0.00 0.00 +0.059 A ATOM 4 C LIG 1 3.630 0.636 0.986 0.00 0.00 +0.021 A ATOM 5 C LIG 1 2.688 1.630 1.275 0.00 0.00 +0.013 A ATOM 6 C LIG 1 1.319 1.408 1.092 0.00 0.00 +0.028 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 5.054 0.927 1.194 0.00 0.00 +0.139 A ATOM 8 N LIG 1 6.075 0.015 1.057 0.00 0.00 -0.338 N ATOM 9 H LIG 1 5.968 -0.955 0.805 0.00 0.00 +0.167 HD ATOM 10 C LIG 1 7.271 0.634 1.322 0.00 0.00 +0.067 A ATOM 11 C LIG 1 6.919 1.940 1.652 0.00 0.00 +0.102 A ATOM 12 C LIG 1 7.942 2.845 1.989 0.00 0.00 +0.064 A ATOM 13 C LIG 1 9.279 2.403 1.975 0.00 0.00 +0.015 A ATOM 14 C LIG 1 9.590 1.084 1.636 0.00 0.00 +0.003 A ATOM 15 C LIG 1 8.588 0.167 1.303 0.00 0.00 +0.028 A ATOM 16 N LIG 1 5.556 2.097 1.546 0.00 0.00 -0.227 NA BRANCH 12 17 ATOM 17 C LIG 1 7.622 4.232 2.373 0.00 0.00 +0.244 C ATOM 18 O LIG 1 6.737 4.519 3.166 0.00 0.00 -0.270 OA ATOM 19 N LIG 1 8.398 5.205 1.798 0.00 0.00 -0.325 N ATOM 20 H LIG 1 8.078 6.153 1.949 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 8.925 5.017 0.957 0.00 0.00 +0.145 HD ENDBRANCH 12 17 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 N LIG 1 -0.509 -0.099 0.408 0.00 0.00 -0.281 N ATOM 23 H LIG 1 -0.694 -1.037 0.076 0.00 0.00 +0.155 HD BRANCH 22 30 ATOM 24 C LIG 1 -6.325 0.223 0.790 0.00 0.00 +0.161 C ATOM 25 N LIG 1 -5.150 -0.214 -0.003 0.00 0.00 -0.299 N ATOM 26 C LIG 1 -4.000 0.521 0.372 0.00 0.00 +0.149 A ATOM 27 C LIG 1 -4.114 1.843 0.817 0.00 0.00 +0.095 A ATOM 28 C LIG 1 -2.919 2.464 1.106 0.00 0.00 +0.141 A ATOM 29 N LIG 1 -1.715 1.871 0.995 0.00 0.00 -0.221 NA ATOM 30 C LIG 1 -1.694 0.603 0.566 0.00 0.00 +0.221 A ATOM 31 N LIG 1 -5.383 2.494 0.878 0.00 0.00 -0.269 N ATOM 32 C LIG 1 -5.464 3.935 1.024 0.00 0.00 +0.138 C ATOM 33 N LIG 1 -2.803 -0.080 0.245 0.00 0.00 -0.197 NA ATOM 34 C LIG 1 -6.550 1.746 0.690 0.00 0.00 +0.240 C ATOM 35 O LIG 1 -7.662 2.252 0.550 0.00 0.00 -0.273 OA BRANCH 25 36 ATOM 36 C LIG 1 -5.289 -0.478 -1.452 0.00 0.00 +0.076 C ATOM 37 C LIG 1 -4.415 -1.659 -1.916 0.00 0.00 +0.022 C ATOM 38 C LIG 1 -3.822 -1.222 -3.250 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -3.683 0.284 -3.115 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -4.958 0.695 -2.391 0.00 0.00 +0.022 C ENDBRANCH 25 36 BRANCH 24 42 ATOM 41 C LIG 1 -7.459 -2.064 0.791 0.00 0.00 +0.006 C ATOM 42 C LIG 1 -7.614 -0.572 0.531 0.00 0.00 +0.028 C ENDBRANCH 24 42 ENDBRANCH 22 30 ENDBRANCH 1 22 BRANCH 2 43 ATOM 43 O LIG 1 1.246 -1.999 -0.150 0.00 0.00 -0.487 OA BRANCH 43 44 ATOM 44 C LIG 1 2.091 -3.096 -0.461 0.00 0.00 +0.174 C ATOM 45 C LIG 1 1.237 -4.357 -0.579 0.00 0.00 +0.044 C ATOM 46 C LIG 1 2.097 -5.317 -1.389 0.00 0.00 +0.004 C ATOM 47 C LIG 1 3.016 -4.439 -2.237 0.00 0.00 +0.004 C ATOM 48 C LIG 1 2.685 -2.999 -1.863 0.00 0.00 +0.044 C ENDBRANCH 43 44 ENDBRANCH 2 43 TORSDOF 8