REMARK Name = BDB008330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.501 1.339 -0.608 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -0.579 1.591 -1.724 0.00 0.00 +0.105 C ATOM 3 C LIG 1 0.360 0.400 -1.946 0.00 0.00 +0.024 C ATOM 4 C LIG 1 1.088 -0.033 -0.656 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.054 -0.233 0.467 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.828 1.001 0.661 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.061 0.384 -0.014 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -5.425 -0.240 -1.215 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -4.452 -0.295 -2.228 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -3.163 0.226 -2.038 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -2.775 0.815 -0.830 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -3.762 0.889 0.167 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -6.808 -0.824 -1.506 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -7.113 -2.171 -0.938 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -7.777 -2.176 0.392 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -8.179 -3.589 0.852 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -9.083 -1.310 0.441 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -8.941 -0.041 -0.314 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -9.727 1.143 -0.308 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -9.132 2.030 -1.210 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -9.634 3.316 -1.448 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -10.784 3.702 -0.752 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -11.403 2.836 0.148 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -8.034 1.393 -1.748 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -7.386 1.814 -2.402 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -10.885 1.556 0.381 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -7.913 0.142 -1.208 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -6.043 -3.166 -1.157 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -4.856 -3.240 -0.179 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -3.724 -3.539 -0.879 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -5.031 -4.270 0.695 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -6.118 1.706 1.610 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -5.968 0.418 1.012 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 2.203 0.977 -0.288 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.886 0.691 0.984 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 3.748 1.838 1.366 0.00 0.00 +0.103 C ATOM 37 C LIG 1 4.572 1.589 2.652 0.00 0.00 +0.120 C ATOM 38 N LIG 1 5.369 0.347 2.557 0.00 0.00 -0.327 N ATOM 39 C LIG 1 4.505 -0.809 2.214 0.00 0.00 +0.120 C ATOM 40 C LIG 1 3.714 -0.538 0.909 0.00 0.00 +0.103 C BRANCH 38 41 ATOM 41 C LIG 1 6.647 0.361 1.996 0.00 0.00 +0.033 A ATOM 42 C LIG 1 7.190 1.462 1.328 0.00 0.00 +0.063 A ATOM 43 C LIG 1 8.471 1.410 0.775 0.00 0.00 +0.146 A ATOM 44 F LIG 1 8.925 2.494 0.119 0.00 0.00 -0.203 F ATOM 45 C LIG 1 9.306 0.289 0.891 0.00 0.00 +0.063 A ATOM 46 C LIG 1 8.780 -0.804 1.570 0.00 0.00 +0.027 A ATOM 47 C LIG 1 7.487 -0.759 2.121 0.00 0.00 +0.025 A BRANCH 45 48 ATOM 48 N LIG 1 10.541 0.293 0.227 0.00 0.00 -0.331 N ATOM 49 H LIG 1 10.868 1.263 0.153 0.00 0.00 +0.147 HD BRANCH 48 50 ATOM 50 C LIG 1 11.612 -0.643 0.601 0.00 0.00 +0.158 C ATOM 51 C LIG 1 12.972 0.026 0.329 0.00 0.00 +0.239 C ATOM 52 O LIG 1 13.464 0.855 1.096 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 13.580 -0.258 -0.871 0.00 0.00 -0.255 N ATOM 54 H LIG 1 14.439 0.243 -1.057 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 13.061 -0.966 -1.924 0.00 0.00 +0.219 C ATOM 56 O LIG 1 13.626 -0.980 -3.014 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 11.747 -1.669 -1.690 0.00 0.00 +0.098 C ATOM 58 C LIG 1 11.522 -1.938 -0.210 0.00 0.00 +0.041 C ENDBRANCH 48 50 ENDBRANCH 45 48 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 10