REMARK Name = BDB019442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.239 0.359 3.051 0.00 0.00 +0.164 C ATOM 2 N LIG 1 0.641 0.122 1.723 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.288 0.993 1.197 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -0.517 2.074 1.750 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.796 -1.278 1.343 0.00 0.00 +0.140 C ATOM 6 C LIG 1 1.792 -1.853 2.349 0.00 0.00 +0.134 C ATOM 7 C LIG 1 1.473 -1.048 3.606 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 2.704 2.004 1.940 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.978 1.996 1.237 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 2.569 1.147 3.005 0.00 0.00 +0.234 C ATOM 11 O LIG 1 3.408 1.069 3.903 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 3.946 2.674 1.633 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 6.323 0.092 -0.896 0.00 0.00 -0.010 A ATOM 14 C LIG 1 5.516 1.090 -1.458 0.00 0.00 +0.009 A ATOM 15 C LIG 1 4.757 1.936 -0.650 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.800 1.807 0.746 0.00 0.00 -0.030 A ATOM 17 C LIG 1 5.610 0.811 1.307 0.00 0.00 +0.006 A ATOM 18 C LIG 1 6.367 -0.036 0.495 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 9.512 -0.419 -0.898 0.00 0.00 +0.067 C ATOM 20 C LIG 1 8.477 -1.071 -1.742 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.115 -0.805 -1.737 0.00 0.00 +0.042 A ATOM 22 S LIG 1 6.343 -1.774 -2.928 0.00 0.00 -0.075 S ATOM 23 C LIG 1 7.852 -2.465 -3.328 0.00 0.00 +0.156 A ATOM 24 N LIG 1 8.888 -2.033 -2.653 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 1.593 -3.239 2.555 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 2.205 -3.523 3.259 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -1.008 0.628 -0.130 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 -0.365 1.289 -1.391 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -1.249 1.002 -2.627 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -0.213 2.816 -1.257 0.00 0.00 +0.013 C ATOM 31 C LIG 1 1.027 0.688 -1.668 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -2.392 1.072 0.072 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -2.510 2.055 0.306 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -3.348 0.202 0.554 0.00 0.00 +0.234 C ATOM 35 O LIG 1 -3.145 -1.005 0.692 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.670 0.873 0.963 0.00 0.00 +0.159 C ATOM 37 C LIG 1 -4.560 1.381 2.394 0.00 0.00 +0.038 C BRANCH 36 38 ATOM 38 N LIG 1 -5.733 -0.109 0.846 0.00 0.00 -0.270 N ATOM 39 H LIG 1 -5.619 -0.983 1.339 0.00 0.00 +0.153 HD ATOM 40 C LIG 1 -6.412 -0.254 -0.327 0.00 0.00 +0.401 C ATOM 41 O LIG 1 -6.390 0.549 -1.246 0.00 0.00 -0.226 OA BRANCH 40 42 ATOM 42 O LIG 1 -7.084 -1.425 -0.298 0.00 0.00 -0.445 OA BRANCH 42 43 ATOM 43 C LIG 1 -7.851 -1.865 -1.445 0.00 0.00 +0.107 C ATOM 44 C LIG 1 -9.004 -0.901 -1.754 0.00 0.00 +0.055 C ATOM 45 C LIG 1 -6.950 -2.087 -2.665 0.00 0.00 +0.055 C ATOM 46 C LIG 1 -8.444 -3.218 -1.022 0.00 0.00 +0.055 C ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 12