REMARK Name = BDB049398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.965 1.944 0.573 0.00 0.00 -0.079 S ENDROOT BRANCH 1 8 ATOM 2 C LIG 1 4.765 -0.215 -0.472 0.00 0.00 +0.123 A ATOM 3 C LIG 1 4.030 0.951 -0.222 0.00 0.00 +0.075 A ATOM 4 C LIG 1 2.640 0.848 -0.052 0.00 0.00 +0.093 A ATOM 5 C LIG 1 2.030 -0.400 -0.135 0.00 0.00 +0.067 A ATOM 6 N LIG 1 0.701 -0.140 0.078 0.00 0.00 -0.333 N ATOM 7 H LIG 1 -0.056 -0.815 0.070 0.00 0.00 +0.168 HD ATOM 8 C LIG 1 0.565 1.207 0.258 0.00 0.00 +0.168 A ATOM 9 C LIG 1 2.730 -1.579 -0.386 0.00 0.00 +0.031 A ATOM 10 N LIG 1 1.714 1.834 0.195 0.00 0.00 -0.222 NA ATOM 11 C LIG 1 4.115 -1.453 -0.553 0.00 0.00 +0.048 A BRANCH 2 12 ATOM 12 O LIG 1 6.121 -0.277 -0.660 0.00 0.00 -0.492 OA BRANCH 12 13 ATOM 13 C LIG 1 6.847 0.947 -0.551 0.00 0.00 +0.229 C BRANCH 13 15 ATOM 14 C LIG 1 8.911 -0.249 0.306 0.00 0.00 +0.007 C ATOM 15 C LIG 1 8.332 0.660 -0.769 0.00 0.00 +0.038 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 2 12 ENDBRANCH 1 8 BRANCH 1 16 ATOM 16 C LIG 1 -1.948 1.362 -0.833 0.00 0.00 +0.173 C BRANCH 16 17 ATOM 17 C LIG 1 -2.549 0.003 -0.503 0.00 0.00 +0.228 C ATOM 18 N LIG 1 -3.879 0.071 -0.131 0.00 0.00 -0.284 N ATOM 19 H LIG 1 -4.273 1.004 -0.018 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 -1.854 -1.012 -0.544 0.00 0.00 -0.275 OA BRANCH 18 21 ATOM 21 C LIG 1 -4.762 -0.981 0.218 0.00 0.00 +0.047 A ATOM 22 C LIG 1 -6.069 -0.694 0.685 0.00 0.00 +0.080 A ATOM 23 C LIG 1 -6.934 -1.756 1.022 0.00 0.00 +0.017 A ATOM 24 C LIG 1 -6.526 -3.082 0.900 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -5.249 -3.365 0.439 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -4.377 -2.325 0.100 0.00 0.00 +0.024 A BRANCH 22 27 ATOM 27 C LIG 1 -6.651 0.674 0.870 0.00 0.00 +0.341 C ATOM 28 O LIG 1 -7.787 0.870 1.276 0.00 0.00 -0.245 OA BRANCH 27 29 ATOM 29 O LIG 1 -5.772 1.656 0.535 0.00 0.00 -0.464 OA ATOM 30 C LIG 1 -6.287 2.980 0.718 0.00 0.00 +0.280 C ENDBRANCH 27 29 ENDBRANCH 22 27 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 9