REMARK Name = BDB057699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.033 3.402 -0.059 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -0.886 2.826 0.511 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -1.038 1.876 1.537 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -2.300 1.416 1.928 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -3.431 1.986 1.343 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.298 2.978 0.365 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -1.814 4.349 -1.022 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.943 5.064 -1.525 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 -3.559 6.939 -3.095 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -2.428 6.120 -2.499 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 0.509 3.220 0.076 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 1.366 2.054 -0.041 0.00 0.00 -0.307 N ATOM 13 H LIG 1 0.951 1.203 -0.396 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 2.736 2.172 -0.060 0.00 0.00 +0.244 C ATOM 15 O LIG 1 3.325 3.242 0.045 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 3.497 0.905 -0.248 0.00 0.00 +0.037 A ATOM 17 C LIG 1 4.769 0.969 -0.825 0.00 0.00 +0.013 A ATOM 18 C LIG 1 5.516 -0.199 -1.014 0.00 0.00 +0.009 A ATOM 19 C LIG 1 5.016 -1.452 -0.623 0.00 0.00 -0.018 A ATOM 20 C LIG 1 3.743 -1.498 -0.030 0.00 0.00 +0.009 A ATOM 21 C LIG 1 2.989 -0.333 0.161 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 C LIG 1 5.805 -2.681 -0.820 0.00 0.00 -0.018 A ATOM 23 C LIG 1 5.251 -3.800 -1.469 0.00 0.00 +0.011 A ATOM 24 C LIG 1 5.999 -4.966 -1.657 0.00 0.00 +0.039 A ATOM 25 C LIG 1 7.308 -5.021 -1.197 0.00 0.00 +0.123 A ATOM 26 F LIG 1 8.025 -6.137 -1.378 0.00 0.00 -0.205 F ATOM 27 C LIG 1 7.883 -3.934 -0.553 0.00 0.00 +0.039 A ATOM 28 C LIG 1 7.134 -2.769 -0.365 0.00 0.00 +0.011 A ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 29 ATOM 29 C LIG 1 -2.407 0.281 2.918 0.00 0.00 +0.050 C BRANCH 29 30 ATOM 30 C LIG 1 -2.401 -1.127 2.290 0.00 0.00 +0.106 C BRANCH 30 31 ATOM 31 C LIG 1 -1.084 -1.410 1.581 0.00 0.00 +0.308 C ATOM 32 O LIG 1 -0.146 -1.984 2.118 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 -0.968 -0.924 0.324 0.00 0.00 -0.480 OA ATOM 34 H LIG 1 -1.713 -0.362 0.037 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 C LIG 1 -3.647 -1.419 1.437 0.00 0.00 +0.050 C BRANCH 35 36 ATOM 36 C LIG 1 -3.825 -2.888 1.137 0.00 0.00 -0.047 A ATOM 37 C LIG 1 -3.357 -3.438 -0.064 0.00 0.00 +0.003 A ATOM 38 C LIG 1 -3.511 -4.800 -0.325 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.132 -5.626 0.610 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.599 -5.091 1.808 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.445 -3.729 2.072 0.00 0.00 +0.003 A ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 13