REMARK Name = BDB052680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.371 -0.521 3.686 0.00 0.00 +0.159 C ATOM 2 C LIG 1 0.115 -1.817 3.019 0.00 0.00 +0.237 C ATOM 3 O LIG 1 0.628 -2.747 3.634 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.121 -1.875 1.648 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -1.075 -2.878 1.212 0.00 0.00 +0.079 C ATOM 6 C LIG 1 -0.821 -2.983 -0.287 0.00 0.00 +0.025 C ATOM 7 C LIG 1 0.704 -2.944 -0.334 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -2.520 -2.628 1.643 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -3.132 -1.226 1.452 0.00 0.00 +0.075 C ATOM 10 C LIG 1 -2.437 -0.049 2.167 0.00 0.00 +0.024 C ATOM 11 C LIG 1 1.067 -1.964 0.790 0.00 0.00 +0.162 C ATOM 12 C LIG 1 -1.894 -0.305 3.582 0.00 0.00 +0.033 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 0.999 1.559 3.912 0.00 0.00 +0.230 C ATOM 14 N LIG 1 0.366 0.613 3.140 0.00 0.00 -0.303 N ATOM 15 H LIG 1 0.290 0.819 2.143 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 1.059 1.501 5.135 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 1.626 2.697 3.070 0.00 0.00 +0.137 C ATOM 18 C LIG 1 2.432 3.644 3.958 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 0.986 4.171 1.236 0.00 0.00 +0.101 C ATOM 20 N LIG 1 0.524 3.387 2.365 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 0.033 3.985 3.031 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 9 22 ATOM 22 N LIG 1 -3.308 -0.881 0.042 0.00 0.00 -0.312 N ATOM 23 H LIG 1 -2.622 -0.261 -0.374 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 -4.244 -1.491 -0.774 0.00 0.00 +0.218 C ATOM 25 O LIG 1 -5.008 -2.361 -0.369 0.00 0.00 -0.275 OA BRANCH 24 26 ATOM 26 C LIG 1 -4.168 -1.024 -2.220 0.00 0.00 +0.130 C BRANCH 26 27 ATOM 27 C LIG 1 -5.484 -1.048 -2.953 0.00 0.00 -0.039 A ATOM 28 C LIG 1 -6.252 0.116 -3.079 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -7.463 0.094 -3.773 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.921 -1.093 -4.341 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.172 -2.260 -4.210 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.961 -2.239 -3.519 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 9 22 BRANCH 11 33 ATOM 33 C LIG 1 1.437 -0.582 0.219 0.00 0.00 +0.234 C ATOM 34 N LIG 1 2.664 -0.540 -0.405 0.00 0.00 -0.307 N ATOM 35 H LIG 1 3.211 -1.385 -0.509 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 0.704 0.403 0.309 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 3.156 0.661 -1.067 0.00 0.00 +0.103 C ATOM 38 C LIG 1 4.677 0.673 -1.080 0.00 0.00 -0.024 A ATOM 39 C LIG 1 5.402 0.992 -2.245 0.00 0.00 -0.042 A ATOM 40 C LIG 1 6.805 0.990 -2.210 0.00 0.00 +0.004 A ATOM 41 C LIG 1 7.488 0.714 -1.027 0.00 0.00 +0.000 A ATOM 42 C LIG 1 6.778 0.444 0.137 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.707 1.300 -3.549 0.00 0.00 +0.035 C ATOM 44 C LIG 1 3.264 1.752 -3.346 0.00 0.00 +0.007 C ATOM 45 C LIG 1 5.384 0.430 0.113 0.00 0.00 +0.006 A ATOM 46 C LIG 1 2.526 0.755 -2.466 0.00 0.00 +0.027 C ENDBRANCH 34 37 ENDBRANCH 11 33 TORSDOF 8