REMARK Name = BDB007511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.598 -0.398 -0.284 0.00 0.00 +0.244 C ATOM 2 N LIG 1 1.384 0.247 -0.349 0.00 0.00 -0.309 N ATOM 3 H LIG 1 1.359 1.239 -0.151 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 2.791 -1.515 -0.752 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 6.085 0.720 0.592 0.00 0.00 +0.106 A ATOM 6 C LIG 1 5.020 0.058 -0.025 0.00 0.00 +0.041 A ATOM 7 C LIG 1 3.709 0.336 0.379 0.00 0.00 +0.039 A ATOM 8 C LIG 1 3.478 1.263 1.405 0.00 0.00 +0.013 A ATOM 9 C LIG 1 4.550 1.926 2.009 0.00 0.00 +0.003 A ATOM 10 C LIG 1 5.857 1.661 1.600 0.00 0.00 +0.028 A BRANCH 5 11 ATOM 11 S LIG 1 7.734 0.380 0.053 0.00 0.00 +0.056 S ATOM 12 O LIG 1 7.736 0.253 -1.385 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 8.653 1.243 0.758 0.00 0.00 -0.153 OA BRANCH 11 14 ATOM 14 N LIG 1 7.992 -1.159 0.669 0.00 0.00 -0.204 NA ATOM 15 H LIG 1 8.133 -1.823 -0.093 0.00 0.00 +0.144 HD ATOM 16 H LIG 1 8.756 -1.141 1.346 0.00 0.00 +0.144 HD ENDBRANCH 11 14 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 2 17 ATOM 17 C LIG 1 0.251 -0.286 -1.105 0.00 0.00 +0.137 C BRANCH 17 18 ATOM 18 C LIG 1 -0.324 -1.592 -0.517 0.00 0.00 +0.145 C BRANCH 18 19 ATOM 19 O LIG 1 0.437 -2.726 -0.962 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 1.386 -2.478 -0.886 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 -1.785 -1.826 -0.966 0.00 0.00 +0.117 C BRANCH 21 22 ATOM 22 N LIG 1 -2.741 -0.783 -0.546 0.00 0.00 -0.295 NA ATOM 23 C LIG 1 -4.002 -0.936 -1.305 0.00 0.00 +0.120 C ATOM 24 C LIG 1 -5.105 -0.005 -0.847 0.00 0.00 -0.030 A ATOM 25 C LIG 1 -5.080 0.566 0.437 0.00 0.00 -0.042 A ATOM 26 C LIG 1 -6.128 1.398 0.851 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -7.210 1.641 0.005 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.248 1.061 -1.261 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.895 0.333 1.338 0.00 0.00 +0.051 C ATOM 30 C LIG 1 -6.203 0.239 -1.685 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -3.037 -0.861 0.895 0.00 0.00 +0.089 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 2 17 TORSDOF 8