REMARK Name = BDB034063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.082 -2.046 -1.037 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.789 -1.109 -0.031 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.093 -0.810 -0.341 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.505 -1.150 -1.205 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.224 -0.665 0.967 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.899 0.108 0.453 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -4.385 -0.158 0.138 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -5.285 0.460 0.977 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -4.972 1.251 1.527 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -4.745 -0.877 -0.797 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -6.729 0.321 0.777 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -7.111 1.296 -0.352 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -7.350 2.488 -0.180 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -7.033 0.771 -1.614 0.00 0.00 -0.328 N ATOM 15 H LIG 1 -6.400 -0.016 -1.754 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 -7.072 1.440 -2.374 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -7.506 0.654 2.059 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C LIG 1 -7.631 -0.522 3.049 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -6.283 -1.022 3.566 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -8.512 -0.106 4.231 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -2.468 1.578 0.280 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -2.362 2.093 -1.166 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -3.683 2.514 -1.816 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -4.238 3.820 -1.247 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -5.515 4.141 -1.876 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -5.757 5.107 -1.658 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -6.254 3.596 -1.411 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 1.230 -1.437 -1.236 0.00 0.00 -0.302 N ATOM 29 H LIG 1 1.850 -1.441 -0.429 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 1.383 -0.407 -2.142 0.00 0.00 +0.234 C ATOM 31 O LIG 1 0.492 -0.057 -2.916 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 2.736 0.317 -2.059 0.00 0.00 +0.168 C BRANCH 32 33 ATOM 33 N LIG 1 2.939 1.040 -3.313 0.00 0.00 -0.269 N ATOM 34 H LIG 1 2.169 1.604 -3.652 0.00 0.00 +0.153 HD ATOM 35 C LIG 1 3.662 0.489 -4.328 0.00 0.00 +0.401 C ATOM 36 O LIG 1 4.415 -0.466 -4.225 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 3.398 1.163 -5.472 0.00 0.00 -0.454 OA ATOM 38 C LIG 1 4.098 0.662 -6.611 0.00 0.00 +0.282 C ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 2.715 1.270 -0.857 0.00 0.00 +0.094 C BRANCH 39 40 ATOM 40 C LIG 1 3.986 1.148 -0.077 0.00 0.00 +0.082 A ATOM 41 S LIG 1 5.148 2.406 -0.091 0.00 0.00 -0.072 S ATOM 42 C LIG 1 6.160 1.482 0.951 0.00 0.00 +0.039 A ATOM 43 C LIG 1 5.532 0.269 1.233 0.00 0.00 +0.078 A ATOM 44 C LIG 1 6.192 -0.653 2.068 0.00 0.00 +0.029 A ATOM 45 C LIG 1 7.450 -0.339 2.598 0.00 0.00 +0.006 A ATOM 46 C LIG 1 8.071 0.884 2.316 0.00 0.00 -0.044 A ATOM 47 C LIG 1 7.421 1.810 1.480 0.00 0.00 +0.021 A ATOM 48 N LIG 1 4.289 0.091 0.645 0.00 0.00 -0.244 NA BRANCH 46 49 ATOM 49 C LIG 1 9.437 1.231 2.886 0.00 0.00 +0.013 C ATOM 50 C LIG 1 10.521 0.292 2.352 0.00 0.00 +0.012 C ATOM 51 C LIG 1 9.429 1.242 4.417 0.00 0.00 +0.012 C ENDBRANCH 46 49 ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 52 ATOM 52 C LIG 1 0.022 -3.492 -0.495 0.00 0.00 +0.015 C ATOM 53 C LIG 1 -1.348 -4.010 -0.024 0.00 0.00 +0.010 C BRANCH 52 55 ATOM 54 C LIG 1 2.029 -4.293 -1.925 0.00 0.00 +0.004 C ATOM 55 C LIG 1 0.569 -4.490 -1.544 0.00 0.00 +0.002 C ENDBRANCH 52 55 ENDBRANCH 1 52 TORSDOF 21