REMARK Name = BDB052723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.629 -2.256 -0.820 0.00 0.00 +0.135 A ATOM 2 C LIG 1 -1.794 -1.546 -0.882 0.00 0.00 +0.079 A ATOM 3 C LIG 1 -2.673 -2.620 -1.051 0.00 0.00 +0.102 A ATOM 4 C LIG 1 -3.971 -2.063 -1.145 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -3.989 -0.654 -1.029 0.00 0.00 +0.077 A ATOM 6 N LIG 1 -2.227 -3.865 -1.101 0.00 0.00 -0.172 NA ATOM 7 S LIG 1 -2.385 0.096 -0.822 0.00 0.00 -0.079 S ATOM 8 N LIG 1 -0.871 -3.627 -0.947 0.00 0.00 -0.262 N ATOM 9 H LIG 1 -0.194 -4.388 -0.932 0.00 0.00 +0.190 HD ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.762 -2.494 -0.575 0.00 0.00 +0.249 C ATOM 11 N LIG 1 0.629 -1.702 -0.656 0.00 0.00 -0.266 N ATOM 12 H LIG 1 0.688 -0.697 -0.539 0.00 0.00 +0.157 HD ATOM 13 O LIG 1 1.752 -3.723 -0.600 0.00 0.00 -0.270 OA BRANCH 10 17 ATOM 14 C LIG 1 5.562 -0.460 -0.069 0.00 0.00 +0.030 A ATOM 15 C LIG 1 4.503 0.140 -0.770 0.00 0.00 +0.024 A ATOM 16 C LIG 1 3.266 -0.496 -0.949 0.00 0.00 +0.015 A ATOM 17 C LIG 1 3.053 -1.768 -0.417 0.00 0.00 +0.037 A ATOM 18 C LIG 1 4.093 -2.399 0.266 0.00 0.00 +0.015 A ATOM 19 C LIG 1 5.322 -1.748 0.438 0.00 0.00 +0.024 A BRANCH 14 24 ATOM 20 C LIG 1 10.763 1.166 0.500 0.00 0.00 +0.105 C ATOM 21 N LIG 1 9.376 1.621 0.526 0.00 0.00 -0.302 NA ATOM 22 C LIG 1 8.604 0.973 1.607 0.00 0.00 +0.103 C ATOM 23 C LIG 1 7.710 -0.215 1.178 0.00 0.00 +0.120 C ATOM 24 N LIG 1 6.778 0.176 0.106 0.00 0.00 -0.327 N ATOM 25 C LIG 1 7.194 1.311 -0.736 0.00 0.00 +0.120 C ATOM 26 C LIG 1 8.736 1.413 -0.791 0.00 0.00 +0.103 C ENDBRANCH 14 24 ENDBRANCH 10 17 ENDBRANCH 1 11 BRANCH 5 27 ATOM 27 C LIG 1 -5.139 0.253 -1.067 0.00 0.00 +0.251 C ATOM 28 N LIG 1 -6.356 -0.362 -0.827 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -6.319 -1.285 -0.423 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -5.040 1.457 -1.282 0.00 0.00 -0.270 OA BRANCH 28 31 ATOM 31 C LIG 1 -7.623 0.366 -0.639 0.00 0.00 +0.054 C ATOM 32 C LIG 1 -7.945 1.218 -1.890 0.00 0.00 +0.036 C ATOM 33 C LIG 1 -8.759 -0.685 -0.550 0.00 0.00 +0.036 C BRANCH 31 34 ATOM 34 C LIG 1 -7.584 1.145 0.687 0.00 0.00 -0.025 A ATOM 35 C LIG 1 -7.818 2.528 0.758 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -7.778 3.208 1.980 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.500 2.521 3.157 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.258 1.153 3.114 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.297 0.473 1.894 0.00 0.00 +0.006 A ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 5 27 TORSDOF 6