REMARK Name = BDB045999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.478 3.375 -1.312 0.00 0.00 -0.486 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.067 2.144 -1.398 0.00 0.00 +0.121 A ATOM 3 C LIG 1 0.871 1.071 -0.531 0.00 0.00 +0.046 A ATOM 4 C LIG 1 1.544 -0.138 -0.741 0.00 0.00 +0.007 A ATOM 5 C LIG 1 2.414 -0.293 -1.827 0.00 0.00 -0.047 A ATOM 6 C LIG 1 2.609 0.786 -2.695 0.00 0.00 +0.007 A ATOM 7 C LIG 1 1.937 1.992 -2.481 0.00 0.00 +0.046 A BRANCH 5 8 ATOM 8 C LIG 1 3.150 -1.593 -2.036 0.00 0.00 +0.035 C BRANCH 8 9 ATOM 9 C LIG 1 4.444 -1.646 -1.222 0.00 0.00 +0.012 C BRANCH 9 10 ATOM 10 C LIG 1 5.168 -2.979 -1.425 0.00 0.00 +0.080 C BRANCH 10 11 ATOM 11 C LIG 1 6.436 -3.043 -0.646 0.00 0.00 +0.170 A ATOM 12 C LIG 1 7.690 -3.095 -1.077 0.00 0.00 +0.235 A ATOM 13 N LIG 1 8.482 -3.145 -0.001 0.00 0.00 -0.259 N ATOM 14 H LIG 1 9.485 -3.188 0.050 0.00 0.00 +0.175 HD ATOM 15 C LIG 1 7.692 -3.126 1.125 0.00 0.00 +0.421 A ATOM 16 O LIG 1 8.106 -3.156 2.274 0.00 0.00 -0.223 OA ATOM 17 O LIG 1 6.352 -3.067 0.765 0.00 0.00 -0.409 OA BRANCH 12 18 ATOM 18 O LIG 1 8.172 -3.093 -2.335 0.00 0.00 -0.491 OA ATOM 19 H LIG 1 9.139 -3.099 -2.270 0.00 0.00 +0.294 HD ENDBRANCH 12 18 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -0.349 3.656 -0.175 0.00 0.00 +0.288 C BRANCH 20 23 ATOM 21 C LIG 1 -2.638 3.898 -2.637 0.00 0.00 +0.088 C ATOM 22 C LIG 1 -2.638 3.234 -1.323 0.00 0.00 +0.129 A ATOM 23 C LIG 1 -1.730 3.109 -0.293 0.00 0.00 +0.120 A ATOM 24 N LIG 1 -2.290 2.356 0.721 0.00 0.00 -0.210 NA ATOM 25 C LIG 1 -3.492 2.046 0.271 0.00 0.00 +0.228 A ATOM 26 O LIG 1 -3.773 2.562 -0.967 0.00 0.00 -0.440 OA BRANCH 25 27 ATOM 27 C LIG 1 -4.536 1.243 0.903 0.00 0.00 +0.037 A ATOM 28 C LIG 1 -4.293 0.654 2.155 0.00 0.00 +0.021 A ATOM 29 C LIG 1 -5.263 -0.136 2.797 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -6.512 -0.341 2.169 0.00 0.00 -0.018 A ATOM 31 C LIG 1 -7.480 -1.135 2.806 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -7.220 -1.718 4.047 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.991 -1.513 4.667 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -6.757 0.252 0.922 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -5.018 -0.727 4.047 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -5.780 1.034 0.297 0.00 0.00 +0.014 A ENDBRANCH 25 27 ENDBRANCH 20 23 ENDBRANCH 1 20 TORSDOF 9