REMARK Name = BDB047403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.857 1.897 -0.303 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.480 2.175 -0.571 0.00 0.00 +0.047 A ATOM 3 C LIG 1 1.437 1.151 -0.612 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.090 -0.187 -0.368 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.265 -0.446 -0.111 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.226 0.579 -0.070 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.059 -1.258 -0.433 0.00 0.00 -0.264 N ATOM 8 C LIG 1 3.443 -0.963 -0.866 0.00 0.00 +0.121 C ATOM 9 C LIG 1 4.102 -2.186 -1.543 0.00 0.00 +0.106 C ATOM 10 N LIG 1 4.028 -3.392 -0.717 0.00 0.00 -0.306 NA ATOM 11 H LIG 1 4.522 -3.253 0.164 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 2.618 -3.696 -0.438 0.00 0.00 +0.178 C ATOM 13 C LIG 1 1.813 -2.521 0.142 0.00 0.00 +0.234 C ATOM 14 O LIG 1 0.961 -2.750 1.002 0.00 0.00 -0.274 OA BRANCH 8 15 ATOM 15 C LIG 1 4.296 -0.456 0.321 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 5.561 0.000 -0.160 0.00 0.00 -0.373 OA BRANCH 16 17 ATOM 17 C LIG 1 6.386 0.485 0.899 0.00 0.00 +0.195 C BRANCH 17 18 ATOM 18 C LIG 1 7.709 0.936 0.332 0.00 0.00 -0.021 A ATOM 19 C LIG 1 8.389 0.154 -0.616 0.00 0.00 +0.024 A ATOM 20 C LIG 1 9.627 0.563 -1.124 0.00 0.00 +0.052 A ATOM 21 C LIG 1 10.202 1.756 -0.675 0.00 0.00 +0.019 A ATOM 22 C LIG 1 9.542 2.533 0.276 0.00 0.00 +0.002 A ATOM 23 C LIG 1 8.305 2.123 0.780 0.00 0.00 +0.006 A BRANCH 20 24 ATOM 24 C LIG 1 10.305 -0.239 -2.100 0.00 0.00 +0.099 C ATOM 25 N LIG 1 10.858 -0.885 -2.890 0.00 0.00 -0.191 NA ENDBRANCH 20 24 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 4 7 BRANCH 1 26 ATOM 26 O LIG 1 -1.677 2.989 -0.291 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.088 2.775 -0.195 0.00 0.00 +0.231 C BRANCH 27 28 ATOM 28 C LIG 1 -3.528 2.770 1.267 0.00 0.00 +0.069 C BRANCH 28 29 ATOM 29 C LIG 1 -5.027 2.548 1.404 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 O LIG 1 -5.347 1.258 0.891 0.00 0.00 -0.375 OA BRANCH 30 31 ATOM 31 C LIG 1 -6.750 0.986 0.982 0.00 0.00 +0.198 C BRANCH 31 33 ATOM 32 C LIG 1 -8.438 -0.769 0.308 0.00 0.00 +0.125 A ATOM 33 C LIG 1 -7.088 -0.394 0.461 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -6.082 -1.326 0.150 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -6.407 -2.598 -0.319 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -7.741 -2.957 -0.479 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -8.754 -2.048 -0.166 0.00 0.00 +0.046 A BRANCH 32 39 ATOM 38 C LIG 1 -10.736 -0.156 0.512 0.00 0.00 +0.277 C ATOM 39 O LIG 1 -9.362 0.186 0.650 0.00 0.00 -0.495 OA ENDBRANCH 32 39 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 14