REMARK Name = BDB060253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.995 -2.609 -1.778 0.00 0.00 +0.187 C ATOM 2 C LIG 1 -1.150 -1.966 -2.901 0.00 0.00 +0.236 C ATOM 3 O LIG 1 -1.669 -1.575 -3.951 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 0.181 -1.742 -2.688 0.00 0.00 -0.305 N ATOM 5 H LIG 1 0.652 -1.194 -3.405 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 0.930 -1.999 -1.471 0.00 0.00 +0.200 C ATOM 7 C LIG 1 2.304 -1.317 -1.486 0.00 0.00 +0.231 C ATOM 8 O LIG 1 2.823 -0.901 -2.522 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 2.986 -1.172 -0.306 0.00 0.00 -0.303 N ATOM 10 H LIG 1 3.934 -0.808 -0.420 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 2.647 -1.738 0.997 0.00 0.00 +0.160 C ATOM 12 C LIG 1 2.786 -0.846 2.264 0.00 0.00 +0.236 C ATOM 13 O LIG 1 2.929 -1.397 3.366 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 2.575 0.517 2.213 0.00 0.00 -0.290 N ATOM 15 C LIG 1 2.677 1.438 1.064 0.00 0.00 +0.143 C ATOM 16 C LIG 1 2.910 2.805 1.728 0.00 0.00 +0.032 C ATOM 17 C LIG 1 2.209 2.679 3.072 0.00 0.00 +0.021 C ATOM 18 C LIG 1 1.408 1.435 0.185 0.00 0.00 +0.166 C ATOM 19 O LIG 1 0.526 0.587 0.358 0.00 0.00 -0.295 OA ATOM 20 C LIG 1 1.232 2.504 -0.891 0.00 0.00 +0.153 C ATOM 21 C LIG 1 0.176 2.090 -1.918 0.00 0.00 +0.227 C ATOM 22 O LIG 1 0.506 1.466 -2.930 0.00 0.00 -0.275 OA ATOM 23 N LIG 1 -1.147 2.411 -1.710 0.00 0.00 -0.286 N ATOM 24 C LIG 1 -1.777 3.124 -0.584 0.00 0.00 +0.165 C ATOM 25 C LIG 1 -3.049 3.718 -1.197 0.00 0.00 +0.070 C ATOM 26 C LIG 1 -3.441 2.705 -2.260 0.00 0.00 +0.186 C ATOM 27 F LIG 1 -4.096 1.670 -1.669 0.00 0.00 -0.244 F ATOM 28 C LIG 1 -2.154 2.193 0.598 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -2.452 2.636 1.703 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 -2.234 0.866 0.253 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -1.610 0.626 -0.513 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -2.475 -0.221 1.211 0.00 0.00 +0.159 C ATOM 33 C LIG 1 -2.049 -1.513 0.477 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -1.527 -2.469 1.045 0.00 0.00 -0.274 OA ATOM 35 C LIG 1 -2.106 2.210 -2.796 0.00 0.00 +0.145 C ATOM 36 C LIG 1 2.530 1.253 3.469 0.00 0.00 +0.108 C ATOM 37 N LIG 1 -2.370 -1.529 -0.864 0.00 0.00 -0.300 N ATOM 38 H LIG 1 -3.014 -0.826 -1.222 0.00 0.00 +0.150 HD ENDROOT BRANCH 1 40 ATOM 39 C LIG 1 -4.040 -4.060 -1.344 0.00 0.00 +0.040 C ATOM 40 C LIG 1 -3.252 -3.272 -2.383 0.00 0.00 +0.141 C BRANCH 40 41 ATOM 41 O LIG 1 -4.135 -2.285 -2.935 0.00 0.00 -0.390 OA ATOM 42 H LIG 1 -3.639 -1.868 -3.672 0.00 0.00 +0.210 HD ENDBRANCH 40 41 ENDBRANCH 1 40 BRANCH 11 43 ATOM 43 C LIG 1 3.364 -3.099 1.181 0.00 0.00 +0.043 C BRANCH 43 44 ATOM 44 C LIG 1 4.849 -3.037 1.554 0.00 0.00 +0.123 C BRANCH 44 45 ATOM 45 C LIG 1 5.694 -2.343 0.518 0.00 0.00 +0.305 C ATOM 46 O LIG 1 5.626 -1.141 0.290 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 O LIG 1 6.516 -3.162 -0.168 0.00 0.00 -0.481 OA ATOM 48 H LIG 1 6.479 -4.101 0.094 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 11 43 BRANCH 20 49 ATOM 49 C LIG 1 2.539 2.796 -1.651 0.00 0.00 +0.141 C BRANCH 49 50 ATOM 50 C LIG 1 2.397 4.057 -2.461 0.00 0.00 +0.306 C ATOM 51 O LIG 1 1.399 4.751 -2.564 0.00 0.00 -0.251 OA BRANCH 50 52 ATOM 52 O LIG 1 3.546 4.396 -3.073 0.00 0.00 -0.481 OA ATOM 53 H LIG 1 3.326 5.188 -3.606 0.00 0.00 +0.295 HD ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 20 49 BRANCH 32 54 ATOM 54 C LIG 1 -3.951 -0.268 1.625 0.00 0.00 +0.043 C BRANCH 54 55 ATOM 55 C LIG 1 -4.311 -1.405 2.586 0.00 0.00 +0.123 C BRANCH 55 56 ATOM 56 C LIG 1 -3.787 -1.286 3.993 0.00 0.00 +0.305 C ATOM 57 O LIG 1 -4.046 -2.061 4.901 0.00 0.00 -0.251 OA BRANCH 56 58 ATOM 58 O LIG 1 -2.992 -0.233 4.216 0.00 0.00 -0.481 OA ATOM 59 H LIG 1 -2.766 -0.298 5.167 0.00 0.00 +0.295 HD ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 32 54 TORSDOF 13