REMARK Name = BDB019445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.533 -1.018 0.388 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.654 -0.307 -0.218 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.796 -0.052 0.501 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.917 -0.449 1.667 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.447 -0.126 -1.647 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.005 -0.572 -1.899 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.230 -1.603 -0.797 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.205 -0.684 2.079 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.213 -1.694 2.126 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.377 -0.053 1.174 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.417 1.156 0.957 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.248 0.027 2.782 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 6.012 -0.561 0.725 0.00 0.00 -0.010 A ATOM 14 C LIG 1 5.662 -1.373 1.811 0.00 0.00 +0.009 A ATOM 15 C LIG 1 4.451 -1.180 2.485 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.571 -0.166 2.086 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.918 0.641 0.994 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.127 0.447 0.322 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 6.473 -1.299 -2.386 0.00 0.00 +0.067 C ATOM 20 C LIG 1 7.497 -1.073 -1.331 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.267 -0.768 0.005 0.00 0.00 +0.042 A ATOM 22 S LIG 1 8.771 -0.614 0.826 0.00 0.00 -0.075 S ATOM 23 C LIG 1 9.590 -0.953 -0.637 0.00 0.00 +0.156 A ATOM 24 N LIG 1 8.834 -1.174 -1.688 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 0.177 -1.172 -3.170 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.012 -0.499 -3.847 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -3.945 0.734 -0.182 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 -4.028 2.229 0.263 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -4.213 2.396 1.784 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -2.755 2.988 -0.156 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -5.226 2.902 -0.444 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -5.164 -0.009 0.155 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -5.323 -0.138 1.149 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -5.600 -1.033 -0.661 0.00 0.00 +0.227 C ATOM 35 O LIG 1 -5.129 -1.256 -1.774 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -6.738 -1.862 -0.050 0.00 0.00 +0.174 C BRANCH 36 37 ATOM 37 N LIG 1 -7.180 -2.910 -0.983 0.00 0.00 -0.322 NA ATOM 38 H LIG 1 -6.357 -3.459 -1.240 0.00 0.00 +0.119 HD ATOM 39 H LIG 1 -7.437 -2.451 -1.861 0.00 0.00 +0.119 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 10