REMARK Name = BDB042977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.310 0.950 -1.645 0.00 0.00 +0.280 A ATOM 2 C LIG 1 2.919 1.329 -0.351 0.00 0.00 +0.187 A ATOM 3 N LIG 1 3.238 2.554 0.123 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 3.852 3.376 -0.743 0.00 0.00 +0.247 A ATOM 5 N LIG 1 4.176 3.079 -2.013 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 3.901 1.838 -2.474 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.151 0.483 0.469 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.722 0.481 0.075 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -0.042 0.275 1.393 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -1.311 -0.613 1.345 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -2.078 0.616 0.991 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -1.058 1.402 1.740 0.00 0.00 +0.094 C ATOM 13 C LIG 1 1.016 -0.031 2.445 0.00 0.00 +0.030 C ATOM 14 C LIG 1 2.223 0.736 1.911 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -3.404 0.652 1.639 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 -4.153 2.017 1.443 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -3.841 3.006 2.574 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -3.899 2.713 0.098 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -4.293 -0.540 1.171 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 -4.576 -0.617 -0.332 0.00 0.00 +0.020 C BRANCH 20 21 ATOM 21 C LIG 1 -5.177 -1.948 -0.856 0.00 0.00 +0.053 C ATOM 22 C LIG 1 -4.136 -3.079 -0.798 0.00 0.00 +0.024 C BRANCH 21 23 ATOM 23 N LIG 1 -6.504 -2.358 -0.350 0.00 0.00 -0.300 NA ATOM 24 C LIG 1 -6.513 -3.062 0.927 0.00 0.00 +0.105 C BRANCH 23 25 ATOM 25 C LIG 1 -7.532 -1.302 -0.370 0.00 0.00 +0.112 C BRANCH 25 26 ATOM 26 C LIG 1 -7.856 -0.740 -1.768 0.00 0.00 +0.174 C BRANCH 26 27 ATOM 27 O LIG 1 -8.895 0.243 -1.697 0.00 0.00 -0.382 OA ATOM 28 C LIG 1 -8.402 1.546 -1.409 0.00 0.00 +0.194 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 3.076 -0.288 -2.200 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 4.901 -1.616 -1.197 0.00 0.00 +0.082 A ATOM 31 C LIG 1 3.553 -1.386 -1.517 0.00 0.00 +0.143 A ATOM 32 C LIG 1 2.599 -2.371 -1.214 0.00 0.00 +0.050 A ATOM 33 C LIG 1 2.971 -3.538 -0.544 0.00 0.00 +0.042 A ATOM 34 C LIG 1 4.306 -3.740 -0.217 0.00 0.00 +0.124 A ATOM 35 F LIG 1 4.670 -4.869 0.405 0.00 0.00 -0.205 F ATOM 36 C LIG 1 5.277 -2.805 -0.556 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 6.797 -0.065 -0.749 0.00 0.00 -0.295 N ATOM 38 C LIG 1 5.999 -0.755 -1.680 0.00 0.00 +0.250 C ATOM 39 O LIG 1 6.208 -0.767 -2.890 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 7.940 0.693 -1.307 0.00 0.00 +0.070 C ATOM 41 C LIG 1 7.509 2.076 -1.800 0.00 0.00 +0.028 C ATOM 42 C LIG 1 9.138 0.813 -0.366 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 6.989 -0.630 1.691 0.00 0.00 +0.024 C ATOM 44 C LIG 1 6.338 0.230 0.618 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 15