REMARK Name = BDB046744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.835 -0.976 0.825 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -0.217 -1.847 1.766 0.00 0.00 +0.092 A ATOM 3 C LIG 1 0.126 -3.158 1.425 0.00 0.00 +0.056 A ATOM 4 C LIG 1 -0.154 -3.563 0.138 0.00 0.00 +0.072 A ATOM 5 N LIG 1 0.078 -4.791 -0.492 0.00 0.00 -0.295 N ATOM 6 C LIG 1 -0.373 -4.719 -1.828 0.00 0.00 +0.330 A ATOM 7 N LIG 1 -0.888 -3.413 -1.995 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -1.458 -2.892 -3.203 0.00 0.00 +0.154 C ATOM 9 O LIG 1 -0.325 -5.601 -2.670 0.00 0.00 -0.246 OA ATOM 10 C LIG 1 0.689 -5.935 0.122 0.00 0.00 +0.154 C ATOM 11 C LIG 1 -0.753 -2.709 -0.792 0.00 0.00 +0.073 A ATOM 12 C LIG 1 -1.101 -1.411 -0.480 0.00 0.00 +0.076 A ENDROOT BRANCH 2 13 ATOM 13 N LIG 1 0.112 -1.348 3.068 0.00 0.00 -0.213 N ATOM 14 H LIG 1 -0.456 -0.560 3.385 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 1.748 -1.078 3.422 0.00 0.00 +0.073 S ATOM 16 O LIG 1 2.467 -2.330 3.317 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 1.780 -0.290 4.636 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 2.277 -0.024 2.090 0.00 0.00 +0.112 A ATOM 19 C LIG 1 1.995 1.344 2.152 0.00 0.00 +0.078 A ATOM 20 C LIG 1 2.367 2.174 1.092 0.00 0.00 +0.163 A ATOM 21 C LIG 1 3.040 1.628 -0.023 0.00 0.00 +0.162 A ATOM 22 C LIG 1 3.341 0.261 -0.053 0.00 0.00 +0.051 A ATOM 23 C LIG 1 2.965 -0.568 1.005 0.00 0.00 +0.032 A BRANCH 20 24 ATOM 24 O LIG 1 2.101 3.520 1.036 0.00 0.00 -0.491 OA ATOM 25 C LIG 1 1.530 4.130 2.186 0.00 0.00 +0.277 C ENDBRANCH 20 24 BRANCH 21 26 ATOM 26 O LIG 1 3.349 2.510 -1.029 0.00 0.00 -0.491 OA ATOM 27 C LIG 1 4.122 2.024 -2.118 0.00 0.00 +0.277 C ENDBRANCH 21 26 ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 2 13 BRANCH 1 28 ATOM 28 O LIG 1 -1.088 0.308 1.282 0.00 0.00 -0.454 OA BRANCH 28 32 ATOM 29 C LIG 1 -3.661 2.776 -0.864 0.00 0.00 +0.120 A ATOM 30 C LIG 1 -4.174 1.724 -0.097 0.00 0.00 +0.049 A ATOM 31 C LIG 1 -3.321 0.885 0.622 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -1.946 1.093 0.557 0.00 0.00 +0.129 A ATOM 33 C LIG 1 -1.422 2.149 -0.186 0.00 0.00 +0.050 A ATOM 34 C LIG 1 -2.281 2.987 -0.903 0.00 0.00 +0.049 A BRANCH 29 36 ATOM 35 C LIG 1 -4.140 4.611 -2.298 0.00 0.00 +0.277 C ATOM 36 O LIG 1 -4.606 3.517 -1.518 0.00 0.00 -0.495 OA ENDBRANCH 29 36 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 8