REMARK Name = BDB000500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.272 0.999 0.388 0.00 0.00 -0.005 A ATOM 2 C LIG 1 2.289 0.947 -0.614 0.00 0.00 +0.124 A ATOM 3 C LIG 1 2.598 0.362 -1.843 0.00 0.00 +0.046 A ATOM 4 C LIG 1 3.871 -0.177 -2.080 0.00 0.00 +0.014 A ATOM 5 C LIG 1 4.868 -0.144 -1.097 0.00 0.00 +0.008 A ATOM 6 C LIG 1 4.545 0.454 0.133 0.00 0.00 +0.017 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 6.227 -0.697 -1.287 0.00 0.00 +0.109 A ATOM 8 S LIG 1 6.693 -1.526 -2.726 0.00 0.00 -0.075 S ATOM 9 C LIG 1 8.259 -1.772 -2.088 0.00 0.00 +0.071 A ATOM 10 C LIG 1 8.356 -1.211 -0.830 0.00 0.00 +0.060 A ATOM 11 N LIG 1 7.185 -0.617 -0.380 0.00 0.00 -0.243 NA BRANCH 10 12 ATOM 12 C LIG 1 9.544 -1.221 0.075 0.00 0.00 +0.176 C BRANCH 12 13 ATOM 13 C LIG 1 10.725 -0.479 -0.496 0.00 0.00 +0.311 C ATOM 14 O LIG 1 10.918 -0.137 -1.651 0.00 0.00 -0.251 OA BRANCH 13 15 ATOM 15 O LIG 1 11.673 -0.243 0.438 0.00 0.00 -0.480 OA ATOM 16 H LIG 1 12.376 0.233 -0.052 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 5 7 BRANCH 1 17 ATOM 17 C LIG 1 2.994 1.612 1.743 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 18 C LIG 1 2.973 -0.524 3.139 0.00 0.00 +0.004 C ATOM 19 C LIG 1 2.195 0.702 2.681 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 2 20 ATOM 20 O LIG 1 1.079 1.503 -0.295 0.00 0.00 -0.492 OA BRANCH 20 21 ATOM 21 C LIG 1 0.017 1.366 -1.235 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 C LIG 1 -1.245 1.990 -0.650 0.00 0.00 +0.082 C BRANCH 22 23 ATOM 23 C LIG 1 -1.654 1.337 0.668 0.00 0.00 +0.232 C BRANCH 23 24 ATOM 24 O LIG 1 -2.888 1.885 1.135 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 -4.061 1.311 0.727 0.00 0.00 +0.121 A ATOM 26 C LIG 1 -4.195 0.275 -0.200 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -5.471 -0.180 -0.507 0.00 0.00 -0.040 A ATOM 28 C LIG 1 -5.846 -1.289 -1.439 0.00 0.00 +0.036 C ATOM 29 C LIG 1 -7.340 -1.007 -1.652 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -7.862 -0.318 -0.368 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -6.605 0.367 0.101 0.00 0.00 -0.040 A ATOM 32 C LIG 1 -6.488 1.394 1.020 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -5.208 1.865 1.325 0.00 0.00 +0.046 A BRANCH 30 34 ATOM 34 C LIG 1 -8.382 -1.305 0.678 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 -9.719 -1.873 0.290 0.00 0.00 +0.305 C ATOM 36 O LIG 1 -10.398 -1.579 -0.678 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -10.145 -2.800 1.169 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -11.016 -3.084 0.818 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 15