REMARK Name = BDB009718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.256 -1.429 0.056 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.743 -0.086 -0.374 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.263 0.009 -0.701 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.846 -1.365 -1.024 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.603 -2.354 0.125 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -3.170 -3.724 -0.311 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.095 -2.509 0.333 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.653 -3.569 0.785 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.392 1.010 0.639 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.426 0.785 2.026 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.120 1.812 2.923 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.214 3.075 2.444 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.604 4.333 3.549 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.246 3.322 1.075 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.055 2.295 0.177 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.579 1.006 -1.812 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.103 0.839 -3.123 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.407 1.777 -4.111 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.807 1.555 -5.708 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.188 2.890 -3.814 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.675 3.065 -2.521 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.374 2.129 -1.528 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.201 -1.765 -0.063 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 1.349 -1.782 -2.661 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.488 -2.564 -1.365 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.203 -0.601 0.153 0.00 0.00 +0.128 C BRANCH 26 27 ATOM 27 N LIG 1 3.591 -1.095 0.143 0.00 0.00 -0.192 NA ATOM 28 H LIG 1 3.847 -1.776 0.859 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 S LIG 1 4.818 0.015 -0.157 0.00 0.00 +0.035 S ATOM 30 O LIG 1 4.486 0.698 -1.388 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 6.055 -0.719 -0.008 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 4.786 1.229 1.193 0.00 0.00 +0.101 C ATOM 33 C LIG 1 3.902 2.429 0.981 0.00 0.00 +0.033 C ATOM 34 C LIG 1 5.399 2.561 0.846 0.00 0.00 +0.033 C ATOM 35 C LIG 1 4.978 0.621 2.534 0.00 0.00 +0.037 C ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -3.208 -1.960 1.486 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -4.688 -1.686 1.435 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -5.161 -0.615 1.087 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -5.454 -2.737 1.791 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -4.960 -3.540 2.046 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11