REMARK Name = BDB045219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.426 1.925 -1.838 0.00 0.00 +0.116 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.442 2.212 -0.715 0.00 0.00 +0.062 C ATOM 3 C LIG 1 2.866 2.267 -1.270 0.00 0.00 +0.197 C ATOM 4 C LIG 1 3.066 3.744 -1.651 0.00 0.00 +0.126 C ATOM 5 N LIG 1 1.956 4.518 -1.055 0.00 0.00 -0.312 NA ATOM 6 H LIG 1 1.303 4.781 -1.792 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 1.292 3.606 -0.117 0.00 0.00 +0.089 C BRANCH 3 8 ATOM 8 O LIG 1 3.768 1.893 -0.209 0.00 0.00 -0.445 OA BRANCH 8 9 ATOM 9 C LIG 1 5.054 1.666 -0.588 0.00 0.00 +0.403 C ATOM 10 N LIG 1 5.864 1.307 0.470 0.00 0.00 -0.264 N ATOM 11 C LIG 1 5.339 1.059 1.805 0.00 0.00 +0.136 C ATOM 12 O LIG 1 5.444 1.776 -1.745 0.00 0.00 -0.226 OA BRANCH 10 13 ATOM 13 C LIG 1 7.223 0.858 0.182 0.00 0.00 +0.173 C BRANCH 13 14 ATOM 14 C LIG 1 7.296 -0.643 0.145 0.00 0.00 +0.097 A ATOM 15 S LIG 1 7.070 -1.490 -1.333 0.00 0.00 -0.071 S ATOM 16 C LIG 1 7.288 -2.987 -0.511 0.00 0.00 +0.039 A ATOM 17 C LIG 1 7.524 -2.732 0.841 0.00 0.00 +0.079 A ATOM 18 C LIG 1 7.735 -3.823 1.708 0.00 0.00 +0.029 A ATOM 19 C LIG 1 7.703 -5.128 1.206 0.00 0.00 +0.002 A ATOM 20 C LIG 1 7.465 -5.358 -0.145 0.00 0.00 +0.001 A ATOM 21 C LIG 1 7.253 -4.293 -1.026 0.00 0.00 +0.017 A ATOM 22 N LIG 1 7.529 -1.395 1.202 0.00 0.00 -0.242 NA ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 8 9 ENDBRANCH 3 8 ENDBRANCH 1 2 BRANCH 1 24 ATOM 23 C LIG 1 -1.298 0.781 -0.554 0.00 0.00 +0.247 C ATOM 24 N LIG 1 -0.968 1.881 -1.366 0.00 0.00 -0.295 N ATOM 25 O LIG 1 -0.534 -0.157 -0.334 0.00 0.00 -0.270 OA BRANCH 23 30 ATOM 26 C LIG 1 -4.612 -0.469 0.726 0.00 0.00 +0.163 A ATOM 27 C LIG 1 -5.076 0.655 1.444 0.00 0.00 +0.162 A ATOM 28 C LIG 1 -4.291 1.813 1.505 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -3.058 1.862 0.852 0.00 0.00 +0.017 A ATOM 30 C LIG 1 -2.616 0.757 0.121 0.00 0.00 +0.041 A ATOM 31 C LIG 1 -3.378 -0.414 0.071 0.00 0.00 +0.062 A BRANCH 27 32 ATOM 32 O LIG 1 -6.301 0.516 2.049 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 -6.741 1.571 2.892 0.00 0.00 +0.277 C ENDBRANCH 27 32 BRANCH 26 34 ATOM 34 O LIG 1 -5.442 -1.562 0.718 0.00 0.00 -0.488 OA BRANCH 34 35 ATOM 35 C LIG 1 -4.921 -2.789 0.213 0.00 0.00 +0.231 C BRANCH 35 36 ATOM 36 C LIG 1 -5.955 -3.885 0.445 0.00 0.00 +0.069 C BRANCH 36 37 ATOM 37 C LIG 1 -6.238 -4.097 1.931 0.00 0.00 +0.163 C BRANCH 37 39 ATOM 38 C LIG 1 -8.462 -4.936 1.946 0.00 0.00 +0.193 C ATOM 39 O LIG 1 -7.084 -5.231 2.134 0.00 0.00 -0.383 OA ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 26 34 ENDBRANCH 23 30 BRANCH 24 40 ATOM 40 C LIG 1 -2.005 2.535 -2.202 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -1.801 4.046 -2.314 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -2.105 1.880 -3.583 0.00 0.00 +0.028 C ENDBRANCH 24 40 ENDBRANCH 1 24 TORSDOF 14