REMARK Name = BDB013389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.104 -2.210 -1.395 0.00 0.00 -0.039 A ATOM 2 C LIG 1 0.131 -1.194 -1.436 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.192 -1.396 -0.994 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -1.567 -2.673 -0.535 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.963 -2.977 -0.066 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -0.605 -3.692 -0.506 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.709 -3.466 -0.930 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.520 -1.881 -1.873 0.00 0.00 +0.060 C BRANCH 8 15 ATOM 9 C LIG 1 3.731 0.322 1.075 0.00 0.00 +0.147 A ATOM 10 C LIG 1 4.455 1.267 0.340 0.00 0.00 +0.130 A ATOM 11 C LIG 1 4.582 1.229 -1.042 0.00 0.00 +0.117 A ATOM 12 N LIG 1 5.363 2.270 -1.467 0.00 0.00 -0.129 NA ATOM 13 N LIG 1 5.732 2.968 -0.401 0.00 0.00 -0.065 NA ATOM 14 C LIG 1 3.952 0.211 -1.771 0.00 0.00 +0.036 A ATOM 15 C LIG 1 3.198 -0.757 -1.082 0.00 0.00 -0.034 A ATOM 16 N LIG 1 5.180 2.378 0.677 0.00 0.00 -0.243 N ATOM 17 C LIG 1 5.394 2.929 1.989 0.00 0.00 +0.175 C ATOM 18 C LIG 1 3.106 -0.688 0.324 0.00 0.00 +0.052 A BRANCH 9 20 ATOM 19 C LIG 1 3.106 -0.626 3.158 0.00 0.00 +0.277 C ATOM 20 O LIG 1 3.688 0.452 2.433 0.00 0.00 -0.493 OA ENDBRANCH 9 20 ENDBRANCH 8 15 BRANCH 8 21 ATOM 21 C LIG 1 3.489 -3.054 -2.118 0.00 0.00 +0.133 C BRANCH 21 22 ATOM 22 C LIG 1 4.156 -3.609 -0.885 0.00 0.00 +0.306 C ATOM 23 O LIG 1 3.652 -3.832 0.202 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 5.449 -3.920 -1.106 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 5.769 -4.262 -0.245 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 1 8 BRANCH 3 26 ATOM 26 C LIG 1 -2.169 -0.232 -1.069 0.00 0.00 +0.144 C BRANCH 26 27 ATOM 27 N LIG 1 -1.607 1.036 -0.543 0.00 0.00 -0.171 NA ATOM 28 S LIG 1 -2.243 2.456 -1.200 0.00 0.00 +0.063 S ATOM 29 O LIG 1 -2.218 2.293 -2.642 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -1.572 3.581 -0.582 0.00 0.00 -0.153 OA ATOM 31 C LIG 1 -3.960 2.542 -0.718 0.00 0.00 +0.126 A ATOM 32 C LIG 1 -4.500 1.934 0.437 0.00 0.00 +0.056 A ATOM 33 C LIG 1 -5.902 2.052 0.585 0.00 0.00 +0.025 A ATOM 34 C LIG 1 -6.713 2.738 -0.329 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -6.150 3.333 -1.444 0.00 0.00 +0.002 A ATOM 36 N LIG 1 -3.760 1.234 1.392 0.00 0.00 -0.330 N ATOM 37 C LIG 1 -4.413 0.424 2.418 0.00 0.00 +0.129 C ATOM 38 C LIG 1 -2.429 1.752 1.742 0.00 0.00 +0.122 C ATOM 39 C LIG 1 -4.780 3.233 -1.640 0.00 0.00 +0.030 A ATOM 40 C LIG 1 -1.342 1.047 0.920 0.00 0.00 +0.128 C ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 8