REMARK Name = BDB011867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.815 0.523 -1.550 0.00 0.00 +0.180 C ATOM 2 C LIG 1 1.936 -0.444 -1.100 0.00 0.00 +0.108 C ATOM 3 C LIG 1 2.711 -0.957 -2.325 0.00 0.00 +0.031 C ATOM 4 N LIG 1 1.473 -1.600 -0.276 0.00 0.00 -0.264 N ATOM 5 C LIG 1 2.285 -2.291 0.639 0.00 0.00 +0.223 C ATOM 6 O LIG 1 1.919 -3.344 1.171 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 0.235 -2.194 -0.679 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -0.977 -1.474 -0.596 0.00 0.00 +0.058 A ATOM 9 C LIG 1 -2.155 -2.088 -1.040 0.00 0.00 +0.026 A ATOM 10 C LIG 1 -2.152 -3.406 -1.507 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -0.963 -4.132 -1.542 0.00 0.00 +0.054 A ATOM 12 N LIG 1 -1.043 -0.156 -0.035 0.00 0.00 -0.264 N ATOM 13 C LIG 1 0.226 -3.524 -1.133 0.00 0.00 +0.044 A ATOM 14 C LIG 1 -0.087 0.822 -0.342 0.00 0.00 +0.242 C ATOM 15 O LIG 1 0.021 1.873 0.293 0.00 0.00 -0.273 OA ENDROOT BRANCH 5 16 ATOM 16 C LIG 1 3.607 -1.643 1.062 0.00 0.00 +0.080 C ATOM 17 C LIG 1 3.341 -0.527 2.077 0.00 0.00 +0.041 C ATOM 18 C LIG 1 4.645 0.171 2.458 0.00 0.00 +0.160 C ATOM 19 O LIG 1 5.789 -0.681 2.354 0.00 0.00 -0.380 OA ATOM 20 C LIG 1 5.504 -2.028 2.715 0.00 0.00 +0.160 C ATOM 21 C LIG 1 4.589 -2.663 1.673 0.00 0.00 +0.041 C ENDBRANCH 5 16 BRANCH 1 23 ATOM 22 C LIG 1 2.243 2.601 -1.714 0.00 0.00 +0.230 C ATOM 23 N LIG 1 1.239 1.778 -2.183 0.00 0.00 -0.301 N ATOM 24 H LIG 1 0.541 2.289 -2.721 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 3.095 2.260 -0.900 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 2.171 4.038 -2.283 0.00 0.00 +0.137 C ATOM 27 C LIG 1 1.359 4.886 -1.306 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 1.579 5.291 -4.298 0.00 0.00 +0.101 C ATOM 29 N LIG 1 1.554 3.989 -3.639 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 2.118 3.346 -4.202 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 BRANCH 11 31 ATOM 31 C LIG 1 -0.957 -5.486 -2.013 0.00 0.00 +0.099 C ATOM 32 N LIG 1 -0.955 -6.577 -2.408 0.00 0.00 -0.191 NA ENDBRANCH 11 31 BRANCH 12 33 ATOM 33 C LIG 1 -1.763 0.003 1.245 0.00 0.00 +0.150 C BRANCH 33 34 ATOM 34 C LIG 1 -3.273 -0.166 1.196 0.00 0.00 -0.016 A ATOM 35 C LIG 1 -3.908 -1.337 1.730 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -5.313 -1.426 1.604 0.00 0.00 +0.071 A ATOM 37 C LIG 1 -5.979 -2.540 2.096 0.00 0.00 +0.028 A ATOM 38 C LIG 1 -5.305 -3.593 2.713 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -3.928 -3.534 2.840 0.00 0.00 +0.001 A ATOM 40 N LIG 1 -6.052 -0.484 1.011 0.00 0.00 -0.255 NA ATOM 41 C LIG 1 -5.422 0.608 0.530 0.00 0.00 +0.115 A ATOM 42 C LIG 1 -3.237 -2.422 2.356 0.00 0.00 +0.010 A ATOM 43 C LIG 1 -4.052 0.854 0.594 0.00 0.00 -0.021 A BRANCH 43 44 ATOM 44 C LIG 1 -3.469 2.124 0.006 0.00 0.00 +0.021 C ATOM 45 C LIG 1 -4.183 3.452 0.143 0.00 0.00 +0.009 C ATOM 46 C LIG 1 -2.934 3.199 0.925 0.00 0.00 +0.009 C ENDBRANCH 43 44 ENDBRANCH 33 34 ENDBRANCH 12 33 TORSDOF 8