REMARK Name = BDB037515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.911 -1.946 -0.396 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.590 -1.585 -0.709 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -2.155 -0.289 -0.909 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -0.850 -0.392 -1.467 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -0.515 -1.686 -1.598 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -3.014 0.896 -0.646 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -4.489 0.504 -0.835 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.455 -2.370 -0.895 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -4.864 -0.912 -0.323 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -6.027 -1.116 0.051 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.590 1.384 0.737 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.783 2.537 0.823 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.361 3.028 2.059 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.743 2.374 3.220 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.339 2.844 4.408 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.541 1.239 3.169 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.964 0.744 1.933 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -1.082 -3.623 -0.344 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.169 -4.433 -1.034 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.235 -5.651 -0.485 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -0.247 -6.050 0.761 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.121 -5.225 1.468 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.529 -4.005 0.924 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 0.009 0.710 -1.960 0.00 0.00 +0.268 C ATOM 25 N LIG 1 1.407 0.549 -1.994 0.00 0.00 -0.283 N ATOM 26 C LIG 1 2.167 1.523 -2.764 0.00 0.00 +0.133 C ATOM 27 O LIG 1 -0.512 1.760 -2.335 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 2.139 -0.556 -1.320 0.00 0.00 +0.180 C BRANCH 28 29 ATOM 29 C LIG 1 2.481 -1.656 -2.253 0.00 0.00 +0.085 C ATOM 30 N LIG 1 2.802 -2.507 -2.975 0.00 0.00 -0.195 NA ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 3.368 -0.097 -0.492 0.00 0.00 +0.053 C BRANCH 31 32 ATOM 32 C LIG 1 4.712 -0.025 -1.240 0.00 0.00 +0.087 C BRANCH 32 33 ATOM 33 N LIG 1 5.745 0.654 -0.437 0.00 0.00 -0.300 NA ATOM 34 C LIG 1 6.240 -0.161 0.693 0.00 0.00 +0.100 C ATOM 35 C LIG 1 7.173 -1.333 0.299 0.00 0.00 +0.100 C ATOM 36 N LIG 1 8.312 -0.972 -0.572 0.00 0.00 -0.293 NA ATOM 37 C LIG 1 7.827 -0.128 -1.687 0.00 0.00 +0.100 C ATOM 38 C LIG 1 6.902 1.042 -1.274 0.00 0.00 +0.100 C BRANCH 36 39 ATOM 39 C LIG 1 9.348 -0.255 0.206 0.00 0.00 +0.108 C ATOM 40 C LIG 1 10.679 -0.191 -0.569 0.00 0.00 +0.181 C ATOM 41 O LIG 1 11.395 -0.741 0.573 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 10.132 -1.229 1.107 0.00 0.00 +0.181 C ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 43 ATOM 43 N LIG 1 -5.446 1.458 -0.262 0.00 0.00 -0.299 N ATOM 44 H LIG 1 -6.228 1.043 0.237 0.00 0.00 +0.150 HD ATOM 45 C LIG 1 -5.569 2.739 -0.745 0.00 0.00 +0.245 C ATOM 46 O LIG 1 -4.871 3.180 -1.650 0.00 0.00 -0.270 OA BRANCH 45 47 ATOM 47 C LIG 1 -6.631 3.578 -0.127 0.00 0.00 +0.037 A ATOM 48 C LIG 1 -7.071 3.364 1.187 0.00 0.00 +0.025 A ATOM 49 C LIG 1 -8.065 4.185 1.749 0.00 0.00 +0.056 A ATOM 50 C LIG 1 -8.615 5.216 0.972 0.00 0.00 +0.012 A ATOM 51 C LIG 1 -8.167 5.440 -0.331 0.00 0.00 +0.001 A ATOM 52 C LIG 1 -7.174 4.627 -0.877 0.00 0.00 +0.013 A BRANCH 49 53 ATOM 53 C LIG 1 -8.555 3.948 3.157 0.00 0.00 +0.417 C ATOM 54 F LIG 1 -7.660 3.274 3.931 0.00 0.00 -0.166 F ATOM 55 F LIG 1 -9.701 3.213 3.186 0.00 0.00 -0.166 F ATOM 56 F LIG 1 -8.832 5.101 3.826 0.00 0.00 -0.166 F ENDBRANCH 49 53 ENDBRANCH 45 47 ENDBRANCH 7 43 BRANCH 1 58 ATOM 57 C LIG 1 -4.975 -3.761 0.981 0.00 0.00 +0.025 C ATOM 58 C LIG 1 -4.436 -3.315 -0.374 0.00 0.00 +0.112 C ENDBRANCH 1 58 TORSDOF 13