REMARK Name = BDB044864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.352 -1.999 1.190 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.833 -0.812 0.747 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.911 -1.796 0.474 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.968 -2.230 -0.441 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.802 -0.101 1.754 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.977 -0.704 -0.282 0.00 0.00 +0.163 C BRANCH 6 8 ATOM 7 C LIG 1 4.332 1.212 -1.080 0.00 0.00 +0.214 C ATOM 8 N LIG 1 3.617 0.598 -0.080 0.00 0.00 -0.304 N ATOM 9 H LIG 1 3.373 1.105 0.767 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 4.538 0.686 -2.168 0.00 0.00 -0.276 OA BRANCH 7 11 ATOM 11 C LIG 1 4.851 2.581 -0.686 0.00 0.00 +0.096 C BRANCH 11 12 ATOM 12 C LIG 1 5.507 3.305 -1.862 0.00 0.00 +0.010 C BRANCH 12 13 ATOM 13 C LIG 1 5.988 4.718 -1.515 0.00 0.00 +0.012 C BRANCH 13 14 ATOM 14 C LIG 1 7.149 4.766 -0.522 0.00 0.00 +0.120 C BRANCH 14 15 ATOM 15 C LIG 1 8.407 4.149 -1.087 0.00 0.00 +0.307 C ATOM 16 O LIG 1 8.839 4.361 -2.212 0.00 0.00 -0.251 OA BRANCH 15 17 ATOM 17 O LIG 1 8.990 3.338 -0.161 0.00 0.00 -0.465 OA BRANCH 17 19 ATOM 18 C LIG 1 10.740 1.864 0.524 0.00 0.00 +0.048 C ATOM 19 C LIG 1 10.187 2.695 -0.618 0.00 0.00 +0.229 C ENDBRANCH 17 19 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 20 ATOM 20 C LIG 1 3.990 -1.849 -0.103 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 3.520 -3.169 -0.668 0.00 0.00 -0.045 A ATOM 22 C LIG 1 3.463 -3.362 -2.055 0.00 0.00 +0.004 A ATOM 23 C LIG 1 3.012 -4.573 -2.580 0.00 0.00 +0.000 A ATOM 24 C LIG 1 2.614 -5.600 -1.727 0.00 0.00 +0.000 A ATOM 25 C LIG 1 2.669 -5.419 -0.347 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.123 -4.211 0.181 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 27 ATOM 27 C LIG 1 -1.427 -1.057 0.607 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -2.732 -1.411 0.893 0.00 0.00 -0.308 N ATOM 29 H LIG 1 -2.904 -2.127 1.589 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 -1.170 -0.059 -0.065 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -3.871 -0.579 0.473 0.00 0.00 +0.104 C BRANCH 31 32 ATOM 32 C LIG 1 -4.075 0.592 1.481 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 O LIG 1 -2.909 1.439 1.562 0.00 0.00 -0.387 OA ATOM 34 H LIG 1 -2.297 1.200 0.831 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 -5.286 1.515 1.201 0.00 0.00 +0.145 C BRANCH 35 36 ATOM 36 O LIG 1 -5.317 2.510 2.230 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -4.398 2.852 2.282 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -5.235 2.200 -0.174 0.00 0.00 +0.040 C BRANCH 38 39 ATOM 39 C LIG 1 -6.436 3.119 -0.437 0.00 0.00 +0.058 C BRANCH 39 40 ATOM 40 C LIG 1 -6.210 4.546 -0.009 0.00 0.00 +0.041 A ATOM 41 N LIG 1 -5.443 5.315 -0.822 0.00 0.00 -0.260 NA ATOM 42 C LIG 1 -5.254 6.604 -0.462 0.00 0.00 +0.111 A ATOM 43 C LIG 1 -5.798 7.176 0.675 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -6.580 6.376 1.498 0.00 0.00 +0.003 A ATOM 45 C LIG 1 -6.789 5.042 1.155 0.00 0.00 +0.023 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 46 ATOM 46 C LIG 1 -5.125 -1.462 0.325 0.00 0.00 +0.028 C BRANCH 46 47 ATOM 47 C LIG 1 -4.990 -2.591 -0.722 0.00 0.00 -0.009 C ATOM 48 C LIG 1 -4.700 -2.038 -2.133 0.00 0.00 +0.003 C ATOM 49 C LIG 1 -5.185 -2.944 -3.267 0.00 0.00 +0.000 C ATOM 50 C LIG 1 -5.186 -4.409 -2.863 0.00 0.00 +0.000 C ATOM 51 C LIG 1 -6.108 -4.667 -1.671 0.00 0.00 +0.000 C ATOM 52 C LIG 1 -6.251 -3.465 -0.735 0.00 0.00 +0.003 C ENDBRANCH 46 47 ENDBRANCH 31 46 ENDBRANCH 28 31 ENDBRANCH 1 27 BRANCH 1 53 ATOM 53 C LIG 1 -0.307 -1.883 2.724 0.00 0.00 +0.086 C BRANCH 53 54 ATOM 54 C LIG 1 0.740 -2.739 3.348 0.00 0.00 +0.038 A ATOM 55 N LIG 1 1.955 -2.235 3.742 0.00 0.00 -0.348 N ATOM 56 H LIG 1 2.257 -1.272 3.632 0.00 0.00 +0.166 HD ATOM 57 C LIG 1 2.686 -3.268 4.249 0.00 0.00 +0.196 A ATOM 58 N LIG 1 2.013 -4.397 4.209 0.00 0.00 -0.244 NA ATOM 59 C LIG 1 0.798 -4.079 3.660 0.00 0.00 +0.133 A ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 25