REMARK Name = BDB027083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.537 -0.636 0.304 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.273 -1.249 -1.066 0.00 0.00 -0.023 A ATOM 3 C LIG 1 -0.538 -2.604 -1.323 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.280 -3.153 -2.581 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.247 -2.357 -3.595 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.518 -1.012 -3.355 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.261 -0.461 -2.099 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -2.025 -0.852 0.718 0.00 0.00 +0.186 C ATOM 9 O LIG 1 -2.348 -1.835 1.395 0.00 0.00 -0.290 OA BRANCH 8 13 ATOM 10 C LIG 1 -6.397 1.507 0.025 0.00 0.00 +0.144 A ATOM 11 C LIG 1 -5.033 1.192 -0.062 0.00 0.00 +0.089 A ATOM 12 C LIG 1 -4.442 0.108 0.586 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -3.040 0.112 0.261 0.00 0.00 +0.044 A ATOM 14 C LIG 1 -2.838 1.199 -0.573 0.00 0.00 +0.095 A ATOM 15 C LIG 1 -5.267 -0.719 1.375 0.00 0.00 +0.011 A ATOM 16 C LIG 1 -6.631 -0.431 1.482 0.00 0.00 +0.004 A ATOM 17 N LIG 1 -4.037 1.834 -0.759 0.00 0.00 -0.357 N ATOM 18 H LIG 1 -4.197 2.656 -1.325 0.00 0.00 +0.165 HD ATOM 19 C LIG 1 -7.185 0.664 0.818 0.00 0.00 +0.048 A BRANCH 10 21 ATOM 20 C LIG 1 -8.218 2.904 -0.584 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -6.830 2.603 -0.668 0.00 0.00 -0.493 OA ENDBRANCH 10 21 ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 N LIG 1 0.333 -1.188 1.377 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 0.034 -2.150 1.549 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 1.773 -1.151 1.116 0.00 0.00 +0.086 C BRANCH 24 25 ATOM 25 C LIG 1 2.354 0.267 1.039 0.00 0.00 +0.050 C BRANCH 25 26 ATOM 26 C LIG 1 3.851 0.245 0.824 0.00 0.00 -0.046 A ATOM 27 C LIG 1 4.726 0.362 1.914 0.00 0.00 +0.005 A ATOM 28 C LIG 1 6.107 0.320 1.720 0.00 0.00 +0.029 A ATOM 29 C LIG 1 6.614 0.166 0.428 0.00 0.00 +0.105 A ATOM 30 C LIG 1 5.756 0.030 -0.666 0.00 0.00 +0.029 A ATOM 31 C LIG 1 4.376 0.071 -0.465 0.00 0.00 +0.005 A BRANCH 29 32 ATOM 32 S LIG 1 8.367 0.109 0.168 0.00 0.00 +0.056 S ATOM 33 O LIG 1 8.631 -0.668 -1.019 0.00 0.00 -0.153 OA ATOM 34 O LIG 1 9.012 -0.157 1.433 0.00 0.00 -0.153 OA BRANCH 32 35 ATOM 35 N LIG 1 8.704 1.722 -0.181 0.00 0.00 -0.204 NA ATOM 36 H LIG 1 9.306 2.097 0.554 0.00 0.00 +0.144 HD ATOM 37 H LIG 1 7.866 2.287 -0.312 0.00 0.00 +0.144 HD ENDBRANCH 32 35 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 10