REMARK Name = BDB059161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.207 2.125 2.175 0.00 0.00 +0.411 C ATOM 2 N LIG 1 -3.415 2.308 1.484 0.00 0.00 -0.187 N ATOM 3 C LIG 1 -3.953 1.583 0.395 0.00 0.00 +0.316 C ATOM 4 N LIG 1 -3.135 0.613 -0.141 0.00 0.00 -0.269 N ATOM 5 H LIG 1 -2.214 0.529 0.274 0.00 0.00 +0.156 HD ATOM 6 O LIG 1 -5.080 1.831 -0.036 0.00 0.00 -0.252 OA ATOM 7 O LIG 1 -1.794 2.877 3.052 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -3.397 -0.266 -1.216 0.00 0.00 +0.042 A ATOM 9 C LIG 1 -2.365 -1.134 -1.593 0.00 0.00 +0.069 A ATOM 10 C LIG 1 -2.521 -2.030 -2.654 0.00 0.00 +0.125 A ATOM 11 C LIG 1 -3.734 -2.070 -3.337 0.00 0.00 +0.091 A ATOM 12 C LIG 1 -4.783 -1.223 -2.967 0.00 0.00 +0.125 A ATOM 13 C LIG 1 -4.609 -0.320 -1.913 0.00 0.00 +0.069 A BRANCH 10 14 ATOM 14 O LIG 1 -1.424 -2.804 -2.916 0.00 0.00 -0.495 OA ATOM 15 C LIG 1 -1.492 -3.644 -4.062 0.00 0.00 +0.277 C ENDBRANCH 10 14 BRANCH 12 16 ATOM 16 O LIG 1 -5.918 -1.372 -3.718 0.00 0.00 -0.495 OA ATOM 17 C LIG 1 -7.041 -0.582 -3.352 0.00 0.00 +0.277 C ENDBRANCH 12 16 ENDBRANCH 4 8 BRANCH 1 18 ATOM 18 O LIG 1 -1.524 1.015 1.787 0.00 0.00 -0.439 OA BRANCH 18 19 ATOM 19 C LIG 1 -0.316 0.698 2.506 0.00 0.00 +0.246 C BRANCH 19 20 ATOM 20 C LIG 1 0.772 0.562 1.496 0.00 0.00 +0.178 A ATOM 21 O LIG 1 0.410 0.301 0.214 0.00 0.00 -0.355 OA ATOM 22 N LIG 1 1.532 0.188 -0.573 0.00 0.00 -0.078 NA ATOM 23 C LIG 1 2.591 0.373 0.233 0.00 0.00 +0.114 A ATOM 24 C LIG 1 2.144 0.626 1.560 0.00 0.00 +0.079 A BRANCH 23 25 ATOM 25 C LIG 1 3.967 0.293 -0.271 0.00 0.00 +0.004 A ATOM 26 C LIG 1 4.215 0.239 -1.653 0.00 0.00 +0.014 A ATOM 27 C LIG 1 5.520 0.143 -2.145 0.00 0.00 +0.046 A ATOM 28 C LIG 1 6.589 0.069 -1.259 0.00 0.00 +0.122 A ATOM 29 C LIG 1 6.369 0.165 0.111 0.00 0.00 +0.046 A ATOM 30 C LIG 1 5.063 0.264 0.604 0.00 0.00 +0.014 A BRANCH 28 31 ATOM 31 O LIG 1 7.857 0.013 -1.754 0.00 0.00 -0.475 OA BRANCH 31 32 ATOM 32 C LIG 1 8.441 -1.305 -1.878 0.00 0.00 +0.200 C ATOM 33 C LIG 1 8.957 -1.794 -0.519 0.00 0.00 +0.067 C ATOM 34 C LIG 1 7.536 -2.363 -2.527 0.00 0.00 +0.067 C BRANCH 32 35 ATOM 35 C LIG 1 9.644 -1.110 -2.813 0.00 0.00 +0.348 C ATOM 36 O LIG 1 10.795 -1.472 -2.617 0.00 0.00 -0.247 OA BRANCH 35 37 ATOM 37 O LIG 1 9.334 -0.492 -3.975 0.00 0.00 -0.478 OA ATOM 38 H LIG 1 10.193 -0.412 -4.439 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 23 25 ENDBRANCH 19 20 BRANCH 19 40 ATOM 39 C LIG 1 -1.597 -0.515 4.333 0.00 0.00 +0.008 C ATOM 40 C LIG 1 -0.527 -0.625 3.254 0.00 0.00 +0.049 C ENDBRANCH 19 40 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 2 41 ATOM 41 C LIG 1 -4.246 3.398 1.988 0.00 0.00 +0.156 C BRANCH 41 42 ATOM 42 C LIG 1 -5.087 2.986 3.181 0.00 0.00 -0.029 A ATOM 43 C LIG 1 -4.681 3.303 4.487 0.00 0.00 +0.005 A ATOM 44 C LIG 1 -5.457 2.923 5.584 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -6.643 2.221 5.391 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -7.053 1.893 4.100 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -6.281 2.274 3.001 0.00 0.00 +0.005 A ENDBRANCH 41 42 ENDBRANCH 2 41 TORSDOF 14