REMARK Name = BDB051081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.443 2.465 2.270 0.00 0.00 +0.231 C ATOM 2 N LIG 1 -0.458 1.093 2.354 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.815 0.618 1.527 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.197 3.171 3.045 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.325 3.041 1.152 0.00 0.00 +0.200 C BRANCH 5 7 ATOM 6 C LIG 1 -1.604 1.592 -0.852 0.00 0.00 +0.245 C ATOM 7 N LIG 1 -2.027 2.010 0.389 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -2.861 1.611 0.800 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -0.647 2.069 -1.451 0.00 0.00 -0.270 OA BRANCH 6 12 ATOM 10 C LIG 1 -3.283 -0.510 -3.510 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -2.568 0.509 -2.862 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -2.384 0.492 -1.472 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -2.885 -0.569 -0.713 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -3.589 -1.591 -1.345 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -3.785 -1.559 -2.730 0.00 0.00 +0.026 A BRANCH 10 16 ATOM 16 N LIG 1 -3.402 -0.450 -4.913 0.00 0.00 -0.327 N ATOM 17 H LIG 1 -3.625 0.485 -5.240 0.00 0.00 +0.169 HD BRANCH 16 20 ATOM 18 N LIG 1 -4.506 -1.042 -6.832 0.00 0.00 -0.269 NA ATOM 19 H LIG 1 -4.757 -1.877 -7.365 0.00 0.00 +0.190 HD ATOM 20 C LIG 1 -3.847 -1.390 -5.782 0.00 0.00 +0.192 C BRANCH 20 21 ATOM 21 N LIG 1 -3.498 -2.673 -5.546 0.00 0.00 -0.370 N ATOM 22 H LIG 1 -2.623 -2.752 -5.038 0.00 0.00 +0.159 HD ATOM 23 H LIG 1 -3.513 -3.281 -6.354 0.00 0.00 +0.159 HD ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 10 16 ENDBRANCH 6 12 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 2 24 ATOM 24 C LIG 1 0.581 0.347 3.069 0.00 0.00 +0.169 C BRANCH 24 25 ATOM 25 C LIG 1 0.534 -1.066 2.446 0.00 0.00 +0.234 C ATOM 26 N LIG 1 1.621 -1.871 2.712 0.00 0.00 -0.313 N ATOM 27 H LIG 1 2.372 -1.470 3.277 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 -0.413 -1.423 1.738 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 1.984 -2.927 1.780 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 3.022 -2.472 0.736 0.00 0.00 +0.056 C BRANCH 30 31 ATOM 31 C LIG 1 2.699 -1.154 0.096 0.00 0.00 -0.021 A ATOM 32 C LIG 1 3.259 0.119 0.447 0.00 0.00 +0.003 A ATOM 33 C LIG 1 2.593 1.088 -0.301 0.00 0.00 +0.047 A ATOM 34 C LIG 1 2.845 2.458 -0.169 0.00 0.00 +0.026 A ATOM 35 C LIG 1 3.815 2.852 0.756 0.00 0.00 +0.002 A ATOM 36 C LIG 1 4.503 1.910 1.516 0.00 0.00 +0.001 A ATOM 37 N LIG 1 1.691 0.433 -1.106 0.00 0.00 -0.360 N ATOM 38 H LIG 1 1.027 0.907 -1.710 0.00 0.00 +0.165 HD ATOM 39 C LIG 1 4.235 0.543 1.373 0.00 0.00 +0.010 A ATOM 40 C LIG 1 1.754 -0.917 -0.885 0.00 0.00 +0.087 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 24 25 BRANCH 24 41 ATOM 41 C LIG 1 0.335 0.313 4.572 0.00 0.00 +0.152 C BRANCH 41 42 ATOM 42 C LIG 1 1.636 0.104 5.303 0.00 0.00 +0.307 C ATOM 43 O LIG 1 2.619 -0.450 4.830 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 1.604 0.538 6.582 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 0.772 0.984 6.836 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 24 41 ENDBRANCH 2 24 TORSDOF 14