REMARK Name = BDB041880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.736 0.635 -0.201 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.817 0.847 -1.274 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.861 -0.293 -1.434 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.590 -0.276 -2.436 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.085 -1.212 -0.388 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.300 -1.081 0.767 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.351 -1.752 1.992 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.775 -0.989 2.968 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.019 -0.124 2.292 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.277 -0.169 0.914 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.956 -0.320 -0.600 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.772 0.351 -0.251 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.492 -0.121 -0.655 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.542 -1.283 -1.440 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.629 -1.955 -1.796 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.869 -1.481 -1.374 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 3.294 0.191 -0.135 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.606 -0.120 1.995 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.443 0.027 1.299 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.727 0.457 1.871 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.672 0.254 3.163 0.00 0.00 -0.271 OA BRANCH 18 24 ATOM 22 C LIG 1 6.622 -2.858 0.173 0.00 0.00 +0.035 C ATOM 23 C LIG 1 5.599 -1.953 0.779 0.00 0.00 -0.020 C ATOM 24 C LIG 1 5.788 -0.733 1.323 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 7.106 -0.023 1.544 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 7.425 1.150 0.702 0.00 0.00 -0.294 NA ATOM 27 C LIG 1 6.566 2.294 1.005 0.00 0.00 +0.105 C BRANCH 26 28 ATOM 28 C LIG 1 7.377 0.833 -0.739 0.00 0.00 +0.108 C ATOM 29 C LIG 1 8.111 1.910 -1.566 0.00 0.00 +0.181 C ATOM 30 O LIG 1 8.911 0.891 -2.226 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 8.571 -0.043 -1.164 0.00 0.00 +0.181 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -3.741 -3.080 2.311 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -4.143 -3.388 3.619 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -4.502 -4.695 3.948 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -4.438 -5.701 2.985 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.998 -5.405 1.694 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -3.640 -4.100 1.359 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.604 2.071 -1.042 0.00 0.00 -0.297 N ATOM 39 H LIG 1 -4.620 2.013 -1.024 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.058 3.335 -1.195 0.00 0.00 +0.282 C ATOM 41 O LIG 1 -1.863 3.511 -1.415 0.00 0.00 -0.267 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.046 4.472 -1.058 0.00 0.00 +0.216 A ATOM 43 N LIG 1 -5.330 4.125 -0.804 0.00 0.00 -0.219 NA ATOM 44 C LIG 1 -6.212 5.148 -0.654 0.00 0.00 +0.147 A ATOM 45 C LIG 1 -5.816 6.473 -0.748 0.00 0.00 +0.052 A ATOM 46 C LIG 1 -4.485 6.705 -1.010 0.00 0.00 +0.115 A ATOM 47 N LIG 1 -3.579 5.728 -1.168 0.00 0.00 -0.232 NA BRANCH 44 48 ATOM 48 C LIG 1 -7.667 4.840 -0.326 0.00 0.00 +0.434 C ATOM 49 F LIG 1 -7.959 5.073 0.985 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -8.538 5.610 -1.040 0.00 0.00 -0.164 F ATOM 51 F LIG 1 -8.025 3.549 -0.568 0.00 0.00 -0.164 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -5.327 -1.990 -0.468 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -5.305 -3.079 -1.535 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 12