REMARK Name = BDB005936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.548 -0.414 -0.189 0.00 0.00 -0.307 N ATOM 2 C LIG 1 0.367 -1.410 0.079 0.00 0.00 +0.132 A ATOM 3 C LIG 1 -0.145 -2.525 -0.566 0.00 0.00 +0.098 A ATOM 4 C LIG 1 0.552 -3.733 -0.539 0.00 0.00 +0.061 A ATOM 5 C LIG 1 1.746 -3.721 0.167 0.00 0.00 +0.115 A ATOM 6 N LIG 1 2.244 -2.631 0.801 0.00 0.00 -0.208 NA ATOM 7 N LIG 1 -1.339 -2.240 -1.171 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 1.569 -1.462 0.770 0.00 0.00 +0.242 A ATOM 9 C LIG 1 -1.607 -0.989 -0.864 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.588 -4.938 0.277 0.00 0.00 +0.201 A ATOM 11 N LIG 1 2.173 -6.130 -0.184 0.00 0.00 -0.270 N ATOM 12 H LIG 1 1.309 -6.400 -0.617 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 3.150 -7.010 0.079 0.00 0.00 +0.440 A ATOM 14 O LIG 1 3.119 -8.201 -0.185 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 4.179 -6.351 0.695 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 3.767 -4.987 0.810 0.00 0.00 -0.053 NA ENDBRANCH 5 10 BRANCH 9 17 ATOM 17 N LIG 1 -2.724 -0.296 -1.214 0.00 0.00 -0.289 N ATOM 18 C LIG 1 -3.728 0.132 -0.185 0.00 0.00 +0.132 C ATOM 19 C LIG 1 -5.167 -0.273 -0.610 0.00 0.00 +0.187 C ATOM 20 O LIG 1 -5.554 0.253 -1.890 0.00 0.00 -0.376 OA ATOM 21 C LIG 1 -4.488 0.232 -2.851 0.00 0.00 +0.179 C ATOM 22 C LIG 1 -3.340 -0.720 -2.489 0.00 0.00 +0.136 C BRANCH 18 23 ATOM 23 C LIG 1 -3.459 -0.330 1.243 0.00 0.00 -0.025 A ATOM 24 C LIG 1 -3.442 -1.693 1.587 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -3.196 -2.094 2.901 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.973 -1.141 3.892 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.997 0.214 3.571 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.241 0.618 2.257 0.00 0.00 +0.005 A ENDBRANCH 18 23 ENDBRANCH 9 17 BRANCH 1 29 ATOM 29 C LIG 1 -0.382 0.990 0.145 0.00 0.00 +0.128 C BRANCH 29 34 ATOM 30 C LIG 1 -1.481 5.467 -1.563 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -0.974 4.063 -1.237 0.00 0.00 -0.014 C ATOM 32 C LIG 1 -0.037 4.087 -0.018 0.00 0.00 +0.003 C ATOM 33 C LIG 1 1.080 3.043 -0.080 0.00 0.00 +0.005 C ATOM 34 C LIG 1 0.647 1.728 -0.741 0.00 0.00 +0.009 C ATOM 35 C LIG 1 0.133 1.981 -2.174 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -0.293 3.427 -2.450 0.00 0.00 +0.003 C ENDBRANCH 29 34 ENDBRANCH 1 29 BRANCH 8 37 ATOM 37 O LIG 1 2.065 -0.348 1.408 0.00 0.00 -0.475 OA BRANCH 37 38 ATOM 38 C LIG 1 3.352 -0.520 2.013 0.00 0.00 +0.234 C BRANCH 38 39 ATOM 39 C LIG 1 4.447 -0.292 0.983 0.00 0.00 +0.027 C ATOM 40 C LIG 1 4.582 1.145 0.410 0.00 0.00 +0.007 C ATOM 41 C LIG 1 6.109 0.929 0.426 0.00 0.00 +0.001 C ATOM 42 C LIG 1 5.880 -0.105 1.547 0.00 0.00 +0.007 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 8