REMARK Name = BDB053496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.150 -0.930 1.951 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.775 -2.210 1.820 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 1.054 -2.325 0.885 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 0.851 0.157 1.107 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 2.404 0.175 1.103 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 2.909 -0.831 0.055 0.00 0.00 +0.216 C ATOM 7 N LIG 1 4.134 -0.515 -0.498 0.00 0.00 -0.315 N ATOM 8 H LIG 1 4.457 0.437 -0.391 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 2.270 -1.827 -0.276 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 4.694 -1.328 -1.562 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 6.187 -1.045 -1.867 0.00 0.00 -0.004 C ATOM 12 C LIG 1 6.355 0.392 -2.398 0.00 0.00 +0.014 C ATOM 13 C LIG 1 6.634 -2.031 -2.966 0.00 0.00 +0.014 C BRANCH 11 14 ATOM 14 C LIG 1 7.025 -1.260 -0.584 0.00 0.00 +0.112 C BRANCH 14 15 ATOM 15 N LIG 1 8.458 -1.151 -0.788 0.00 0.00 -0.314 N ATOM 16 H LIG 1 8.796 -0.507 -1.494 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 9.328 -1.421 0.253 0.00 0.00 +0.217 C ATOM 18 O LIG 1 8.963 -1.892 1.327 0.00 0.00 -0.275 OA BRANCH 17 19 ATOM 19 C LIG 1 10.792 -1.149 -0.053 0.00 0.00 +0.130 C BRANCH 19 20 ATOM 20 C LIG 1 11.054 0.227 -0.623 0.00 0.00 -0.039 A ATOM 21 C LIG 1 10.793 1.372 0.143 0.00 0.00 +0.004 A ATOM 22 C LIG 1 11.012 2.643 -0.389 0.00 0.00 +0.000 A ATOM 23 C LIG 1 11.499 2.781 -1.688 0.00 0.00 +0.000 A ATOM 24 C LIG 1 11.769 1.649 -2.454 0.00 0.00 +0.000 A ATOM 25 C LIG 1 11.549 0.377 -1.926 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 26 ATOM 26 C LIG 1 3.051 0.007 2.506 0.00 0.00 -0.005 C ATOM 27 C LIG 1 4.584 -0.012 2.476 0.00 0.00 +0.008 C ATOM 28 C LIG 1 2.610 1.129 3.457 0.00 0.00 +0.008 C ENDBRANCH 5 26 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 29 ATOM 29 C LIG 1 -1.361 -1.088 1.594 0.00 0.00 +0.080 C BRANCH 29 30 ATOM 30 N LIG 1 -1.926 -2.212 2.366 0.00 0.00 -0.325 NA ATOM 31 H LIG 1 -1.862 -1.995 3.361 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 -1.269 -2.993 2.250 0.00 0.00 +0.119 HD ENDBRANCH 29 30 BRANCH 29 33 ATOM 33 C LIG 1 -2.164 0.206 1.843 0.00 0.00 +0.025 C BRANCH 33 34 ATOM 34 C LIG 1 -3.711 0.102 1.665 0.00 0.00 -0.003 C BRANCH 34 35 ATOM 35 C LIG 1 -4.376 1.412 2.207 0.00 0.00 -0.014 C ATOM 36 C LIG 1 -5.859 1.236 2.550 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -4.196 2.634 1.303 0.00 0.00 +0.007 C ENDBRANCH 34 35 BRANCH 34 38 ATOM 38 C LIG 1 -4.064 -0.260 0.199 0.00 0.00 +0.039 C BRANCH 38 43 ATOM 39 C LIG 1 -7.637 -0.473 -1.150 0.00 0.00 +0.162 A ATOM 40 C LIG 1 -8.103 -1.641 -0.514 0.00 0.00 +0.162 A ATOM 41 C LIG 1 -7.254 -2.341 0.348 0.00 0.00 +0.049 A ATOM 42 C LIG 1 -5.953 -1.890 0.579 0.00 0.00 +0.007 A ATOM 43 C LIG 1 -5.480 -0.729 -0.040 0.00 0.00 -0.043 A ATOM 44 C LIG 1 -6.327 -0.033 -0.916 0.00 0.00 +0.053 A BRANCH 40 45 ATOM 45 O LIG 1 -9.397 -2.007 -0.792 0.00 0.00 -0.491 OA ATOM 46 C LIG 1 -9.851 -3.251 -0.283 0.00 0.00 +0.277 C ENDBRANCH 40 45 BRANCH 39 47 ATOM 47 O LIG 1 -8.529 0.154 -1.986 0.00 0.00 -0.488 OA BRANCH 47 48 ATOM 48 C LIG 1 -8.145 1.398 -2.559 0.00 0.00 +0.231 C BRANCH 48 49 ATOM 49 C LIG 1 -9.293 1.979 -3.388 0.00 0.00 +0.069 C BRANCH 49 50 ATOM 50 C LIG 1 -10.514 2.335 -2.542 0.00 0.00 +0.163 C BRANCH 50 52 ATOM 51 C LIG 1 -12.367 1.410 -1.415 0.00 0.00 +0.193 C ATOM 52 O LIG 1 -11.320 1.177 -2.345 0.00 0.00 -0.383 OA ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 39 47 ENDBRANCH 38 43 ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 1 29 TORSDOF 24