REMARK Name = BDB044910 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.537 0.640 -0.129 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.743 0.675 0.812 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.808 1.561 0.317 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.624 -0.090 0.581 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.568 -1.287 0.876 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.977 0.145 1.403 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.636 1.232 2.291 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.167 2.506 1.591 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.642 2.374 1.144 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.599 3.254 1.941 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.200 4.727 1.883 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.691 4.952 1.976 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.959 3.728 2.509 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.921 -0.474 0.333 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.144 0.478 -0.715 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.268 0.705 -1.090 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.423 -1.809 -0.280 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -2.897 -2.677 0.730 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -1.974 -2.384 0.903 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.521 -2.628 -0.993 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -5.334 -3.048 -3.341 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -5.136 -1.988 -2.252 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -6.488 -1.335 -1.951 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.755 -0.135 0.126 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.734 -1.103 -0.176 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.545 0.146 1.224 0.00 0.00 +0.217 C ATOM 27 O LIG 1 2.353 1.118 1.944 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.627 -0.901 1.474 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 4.807 -0.294 2.246 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 5.682 0.552 1.337 0.00 0.00 +0.216 C ATOM 31 N LIG 1 6.468 -0.087 0.384 0.00 0.00 -0.303 N ATOM 32 C LIG 1 6.665 -1.528 0.290 0.00 0.00 +0.132 C ATOM 33 O LIG 1 5.668 1.780 1.456 0.00 0.00 -0.276 OA BRANCH 31 34 ATOM 34 C LIG 1 7.058 0.725 -0.686 0.00 0.00 +0.122 C BRANCH 34 35 ATOM 35 C LIG 1 6.449 0.463 -2.086 0.00 0.00 +0.102 C BRANCH 35 36 ATOM 36 N LIG 1 4.975 0.553 -2.187 0.00 0.00 -0.307 NA ATOM 37 C LIG 1 4.505 1.916 -1.924 0.00 0.00 +0.104 C ATOM 38 C LIG 1 4.541 0.134 -3.523 0.00 0.00 +0.104 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 2.982 -2.065 2.250 0.00 0.00 +0.048 C BRANCH 39 40 ATOM 40 C LIG 1 3.794 -3.338 2.186 0.00 0.00 -0.047 A ATOM 41 C LIG 1 4.519 -3.779 3.301 0.00 0.00 +0.003 A ATOM 42 C LIG 1 5.276 -4.950 3.234 0.00 0.00 +0.000 A ATOM 43 C LIG 1 5.314 -5.691 2.055 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.593 -5.264 0.941 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.836 -4.094 1.005 0.00 0.00 +0.003 A ENDBRANCH 39 40 ENDBRANCH 28 39 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 0.267 0.723 -1.635 0.00 0.00 +0.087 C BRANCH 46 47 ATOM 47 C LIG 1 -0.563 1.909 -2.021 0.00 0.00 +0.051 A ATOM 48 N LIG 1 -1.928 1.883 -1.766 0.00 0.00 -0.252 NA ATOM 49 C LIG 1 -2.481 2.990 -2.220 0.00 0.00 +0.156 A ATOM 50 S LIG 1 -1.417 4.132 -2.923 0.00 0.00 -0.084 S ATOM 51 C LIG 1 -0.109 3.064 -2.631 0.00 0.00 +0.070 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 21