REMARK Name = BDB040277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.991 0.120 -0.992 0.00 0.00 -0.248 N ATOM 2 C LIG 1 -0.035 1.068 -1.353 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.116 2.248 -1.640 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.261 0.374 -1.353 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.514 0.884 -1.640 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.618 0.021 -1.566 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.406 -1.336 -1.222 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.123 -1.842 -0.931 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.054 -0.955 -1.004 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.401 -1.183 -0.755 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.117 1.921 -0.880 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -2.815 1.636 -1.025 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.371 0.381 -0.840 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -3.253 -0.641 -0.493 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.627 -0.396 -0.316 0.00 0.00 -0.034 A ATOM 16 C LIG 1 -5.028 0.933 -0.513 0.00 0.00 +0.047 A BRANCH 15 17 ATOM 17 C LIG 1 -5.660 -1.582 0.131 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -7.144 -1.464 -0.399 0.00 0.00 +0.012 C ATOM 19 C LIG 1 -6.702 -2.260 -1.640 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -5.590 -2.879 -0.772 0.00 0.00 +0.012 C BRANCH 17 21 ATOM 21 C LIG 1 -5.484 -1.779 1.652 0.00 0.00 +0.088 C BRANCH 21 22 ATOM 22 C LIG 1 -6.399 -2.758 2.301 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -7.462 -2.438 3.106 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -7.918 -1.127 3.482 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -8.008 -3.619 3.502 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -7.332 -4.612 2.976 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -6.311 -4.072 2.233 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 N LIG 1 -4.604 3.224 -1.042 0.00 0.00 -0.327 N ATOM 29 H LIG 1 -5.396 3.195 -1.677 0.00 0.00 +0.148 HD BRANCH 28 31 ATOM 30 C LIG 1 -2.667 4.620 -0.308 0.00 0.00 +0.027 C ATOM 31 C LIG 1 -3.688 4.317 -1.401 0.00 0.00 +0.066 C ATOM 32 C LIG 1 -3.067 4.149 -2.786 0.00 0.00 +0.027 C ENDBRANCH 28 31 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 33 ATOM 33 C LIG 1 1.906 -3.286 -0.569 0.00 0.00 +0.418 C ATOM 34 F LIG 1 1.244 -3.427 0.612 0.00 0.00 -0.166 F ATOM 35 F LIG 1 3.056 -4.002 -0.446 0.00 0.00 -0.166 F ATOM 36 F LIG 1 1.152 -3.937 -1.495 0.00 0.00 -0.166 F ENDBRANCH 8 33 BRANCH 6 37 ATOM 37 C LIG 1 5.011 0.547 -1.863 0.00 0.00 +0.120 C BRANCH 37 38 ATOM 38 N LIG 1 5.818 1.004 -0.719 0.00 0.00 -0.293 NA ATOM 39 C LIG 1 6.278 -0.042 0.235 0.00 0.00 +0.074 C ATOM 40 C LIG 1 7.086 0.587 1.427 0.00 0.00 +0.103 C ATOM 41 N LIG 1 6.382 1.690 2.108 0.00 0.00 -0.303 NA ATOM 42 C LIG 1 7.210 2.258 3.169 0.00 0.00 +0.105 C ATOM 43 C LIG 1 6.037 2.717 1.113 0.00 0.00 +0.099 C ATOM 44 C LIG 1 5.166 2.123 -0.009 0.00 0.00 +0.100 C BRANCH 39 45 ATOM 45 C LIG 1 7.113 -1.174 -0.456 0.00 0.00 +0.001 C ATOM 46 C LIG 1 8.374 -0.670 -1.167 0.00 0.00 +0.009 C ATOM 47 C LIG 1 7.484 -2.301 0.516 0.00 0.00 +0.009 C ENDBRANCH 39 45 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 10