REMARK Name = BDB044515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.260 0.191 -0.596 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.656 0.255 -1.032 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.828 0.957 -1.744 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.710 -0.082 -0.208 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.565 -0.625 0.886 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.102 0.266 -0.776 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -5.113 -0.405 0.034 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.840 -0.645 0.984 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -6.406 -0.587 -0.397 0.00 0.00 +0.239 C ATOM 10 O LIG 1 -6.769 -0.273 -1.532 0.00 0.00 -0.273 OA BRANCH 9 11 ATOM 11 C LIG 1 -7.354 -1.242 0.641 0.00 0.00 +0.192 C BRANCH 11 12 ATOM 12 C LIG 1 -7.192 -2.751 0.682 0.00 0.00 -0.018 A ATOM 13 C LIG 1 -7.068 -3.406 1.917 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.933 -4.794 1.976 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -6.928 -5.546 0.803 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.061 -4.912 -0.430 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -7.196 -3.524 -0.492 0.00 0.00 +0.006 A ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 N LIG 1 -8.723 -0.899 0.307 0.00 0.00 -0.266 N ATOM 19 H LIG 1 -9.095 -1.243 -0.567 0.00 0.00 +0.153 HD ATOM 20 C LIG 1 -9.255 0.287 0.705 0.00 0.00 +0.402 C ATOM 21 O LIG 1 -8.774 1.020 1.555 0.00 0.00 -0.226 OA BRANCH 20 22 ATOM 22 O LIG 1 -10.378 0.521 -0.009 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 -11.138 1.742 0.181 0.00 0.00 +0.107 C ATOM 24 C LIG 1 -12.304 1.635 -0.813 0.00 0.00 +0.055 C ATOM 25 C LIG 1 -11.710 1.825 1.601 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -10.305 2.980 -0.173 0.00 0.00 +0.055 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 11 18 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 27 ATOM 27 C LIG 1 -4.329 1.788 -0.880 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -4.374 2.508 0.450 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -5.596 2.689 1.114 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -5.643 3.319 2.357 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -4.469 3.783 2.947 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -3.249 3.617 2.293 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.201 2.983 1.050 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 6 27 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 0.617 1.039 -1.562 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 -0.079 2.290 -1.786 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 0.401 2.760 -2.491 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 2.006 1.357 -0.993 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 4.327 0.699 -1.006 0.00 0.00 -0.304 N ATOM 39 H LIG 1 4.435 1.325 -0.212 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 3.098 0.488 -1.579 0.00 0.00 +0.216 C ATOM 41 O LIG 1 2.922 -0.303 -2.497 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 5.516 -0.040 -1.417 0.00 0.00 +0.156 C ATOM 43 C LIG 1 6.061 0.485 -2.743 0.00 0.00 +0.038 C BRANCH 42 46 ATOM 44 N LIG 1 7.650 -0.747 -0.426 0.00 0.00 -0.308 N ATOM 45 H LIG 1 7.785 -1.244 -1.300 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 6.578 0.108 -0.312 0.00 0.00 +0.233 C ATOM 47 O LIG 1 6.475 0.945 0.585 0.00 0.00 -0.274 OA BRANCH 44 48 ATOM 48 C LIG 1 8.853 -0.634 0.410 0.00 0.00 +0.102 C BRANCH 48 49 ATOM 49 C LIG 1 9.932 0.207 -0.324 0.00 0.00 +0.145 C BRANCH 49 50 ATOM 50 O LIG 1 10.189 -0.402 -1.601 0.00 0.00 -0.389 OA ATOM 51 H LIG 1 10.962 0.068 -1.979 0.00 0.00 +0.210 HD ENDBRANCH 49 50 BRANCH 49 52 ATOM 52 C LIG 1 9.502 1.664 -0.527 0.00 0.00 +0.153 C BRANCH 52 53 ATOM 53 C LIG 1 10.676 2.493 -0.978 0.00 0.00 +0.309 C ATOM 54 O LIG 1 11.653 2.041 -1.562 0.00 0.00 -0.251 OA BRANCH 53 56 ATOM 55 C LIG 1 11.534 4.668 -1.087 0.00 0.00 +0.280 C ATOM 56 O LIG 1 10.473 3.804 -0.678 0.00 0.00 -0.468 OA ENDBRANCH 53 56 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 48 49 BRANCH 48 57 ATOM 57 C LIG 1 9.331 -2.066 0.739 0.00 0.00 +0.028 C BRANCH 57 58 ATOM 58 C LIG 1 10.566 -2.179 1.654 0.00 0.00 -0.015 C ATOM 59 C LIG 1 10.375 -1.462 2.991 0.00 0.00 +0.007 C ATOM 60 C LIG 1 10.889 -3.657 1.901 0.00 0.00 +0.007 C ENDBRANCH 57 58 ENDBRANCH 48 57 ENDBRANCH 44 48 ENDBRANCH 42 46 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 1 34 BRANCH 1 61 ATOM 61 C LIG 1 0.256 -1.249 -0.379 0.00 0.00 +0.028 C BRANCH 61 62 ATOM 62 C LIG 1 0.301 -2.183 -1.609 0.00 0.00 -0.015 C ATOM 63 C LIG 1 1.163 -3.408 -1.281 0.00 0.00 +0.007 C ATOM 64 C LIG 1 -1.083 -2.654 -2.060 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 1 61 TORSDOF 26