REMARK Name = BDB013468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.961 2.010 -2.439 0.00 0.00 +0.060 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.513 2.863 -1.280 0.00 0.00 -0.034 A ATOM 3 C LIG 1 -1.222 2.642 0.099 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -0.274 1.583 0.590 0.00 0.00 +0.046 C ATOM 5 C LIG 1 -1.851 3.495 1.039 0.00 0.00 +0.116 A ATOM 6 N LIG 1 -1.763 3.515 2.411 0.00 0.00 -0.129 NA ATOM 7 N LIG 1 -2.540 4.487 2.867 0.00 0.00 -0.065 NA ATOM 8 N LIG 1 -3.102 5.082 1.802 0.00 0.00 -0.247 N ATOM 9 C LIG 1 -3.999 6.188 2.007 0.00 0.00 +0.175 C ATOM 10 C LIG 1 -2.717 4.500 0.625 0.00 0.00 +0.089 A ATOM 11 C LIG 1 -3.025 4.735 -0.711 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -2.410 3.897 -1.645 0.00 0.00 +0.007 A ENDBRANCH 1 2 BRANCH 1 17 ATOM 13 C LIG 1 4.838 1.125 -2.246 0.00 0.00 +0.044 C ATOM 14 C LIG 1 3.347 1.289 -2.337 0.00 0.00 -0.046 A ATOM 15 C LIG 1 2.467 0.188 -2.342 0.00 0.00 -0.028 A ATOM 16 C LIG 1 1.075 0.419 -2.388 0.00 0.00 +0.009 A ATOM 17 C LIG 1 0.536 1.713 -2.396 0.00 0.00 -0.039 A ATOM 18 C LIG 1 1.435 2.792 -2.383 0.00 0.00 +0.004 A ATOM 19 C LIG 1 2.814 2.584 -2.347 0.00 0.00 +0.004 A BRANCH 15 20 ATOM 20 C LIG 1 2.958 -1.246 -2.316 0.00 0.00 +0.144 C BRANCH 20 21 ATOM 21 N LIG 1 3.791 -1.604 -1.146 0.00 0.00 -0.171 NA ATOM 22 S LIG 1 2.928 -1.768 0.313 0.00 0.00 +0.063 S ATOM 23 O LIG 1 2.029 -2.891 0.107 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 2.411 -0.480 0.721 0.00 0.00 -0.153 OA ATOM 25 C LIG 1 4.082 -2.294 1.565 0.00 0.00 +0.126 A ATOM 26 C LIG 1 5.475 -2.134 1.465 0.00 0.00 +0.056 A ATOM 27 C LIG 1 6.242 -2.614 2.548 0.00 0.00 +0.025 A ATOM 28 C LIG 1 5.660 -3.223 3.666 0.00 0.00 +0.002 A ATOM 29 C LIG 1 4.283 -3.372 3.737 0.00 0.00 +0.002 A ATOM 30 N LIG 1 6.093 -1.535 0.362 0.00 0.00 -0.330 N ATOM 31 C LIG 1 7.311 -0.763 0.602 0.00 0.00 +0.129 C ATOM 32 C LIG 1 6.118 -2.364 -0.863 0.00 0.00 +0.122 C ATOM 33 C LIG 1 3.494 -2.911 2.689 0.00 0.00 +0.030 A ATOM 34 C LIG 1 4.726 -2.730 -1.403 0.00 0.00 +0.128 C ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 1 17 BRANCH 1 35 ATOM 35 C LIG 1 -1.927 0.881 -2.854 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 -2.272 -0.129 -1.791 0.00 0.00 +0.308 C ATOM 37 O LIG 1 -1.795 -1.254 -1.742 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.215 0.361 -0.944 0.00 0.00 -0.463 OA BRANCH 38 39 ATOM 39 C LIG 1 -3.554 -0.477 0.176 0.00 0.00 +0.247 C BRANCH 39 40 ATOM 40 C LIG 1 -4.688 -1.441 -0.207 0.00 0.00 +0.125 C BRANCH 40 41 ATOM 41 N LIG 1 -5.168 -2.284 0.901 0.00 0.00 -0.295 NA ATOM 42 C LIG 1 -5.744 -1.482 2.003 0.00 0.00 +0.112 C ATOM 43 C LIG 1 -6.758 -2.285 2.833 0.00 0.00 +0.175 C ATOM 44 O LIG 1 -7.903 -2.684 2.067 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -7.601 -2.909 0.683 0.00 0.00 +0.175 C ATOM 46 C LIG 1 -6.136 -3.302 0.436 0.00 0.00 +0.112 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 10