REMARK Name = BDB031962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.379 0.967 1.251 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -0.329 1.785 2.313 0.00 0.00 +0.057 A ATOM 3 C LIG 1 0.850 1.952 3.222 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -1.520 2.626 2.619 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -1.482 3.392 3.579 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -2.619 2.493 1.775 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -3.742 3.400 2.001 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -2.693 1.560 0.728 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.590 0.812 0.459 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -1.670 -0.148 -0.694 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -1.133 -1.394 -0.463 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -0.640 -1.566 0.406 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -2.230 0.171 -1.742 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -1.132 -2.420 -1.455 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -0.106 -3.519 -1.417 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -0.053 -2.482 -2.500 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -3.872 1.450 -0.019 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -3.664 1.198 -1.000 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.971 0.628 0.377 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -5.981 0.354 -0.562 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -5.856 0.813 -1.817 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -7.111 -0.392 -0.237 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -7.256 -0.867 1.062 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -8.931 -1.983 1.574 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -6.284 -0.593 2.024 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -5.152 0.159 1.684 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 0.694 0.155 0.923 0.00 0.00 -0.451 OA BRANCH 27 30 ATOM 28 C LIG 1 3.519 -0.044 -1.397 0.00 0.00 +0.094 A ATOM 29 C LIG 1 2.610 -0.345 -0.373 0.00 0.00 +0.184 A ATOM 30 C LIG 1 1.602 0.569 -0.032 0.00 0.00 +0.172 A ATOM 31 C LIG 1 1.559 1.809 -0.679 0.00 0.00 +0.050 A ATOM 32 C LIG 1 2.494 2.120 -1.671 0.00 0.00 +0.006 A ATOM 33 C LIG 1 3.471 1.193 -2.033 0.00 0.00 +0.028 A BRANCH 28 34 ATOM 34 N LIG 1 4.536 -1.000 -1.754 0.00 0.00 -0.203 N ATOM 35 H LIG 1 4.243 -1.921 -1.419 0.00 0.00 +0.175 HD BRANCH 34 36 ATOM 36 S LIG 1 6.047 -0.696 -1.067 0.00 0.00 +0.109 S ATOM 37 O LIG 1 6.044 -1.295 0.245 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 6.445 0.668 -1.305 0.00 0.00 -0.138 OA BRANCH 36 40 ATOM 39 C LIG 1 7.060 -1.369 -3.461 0.00 0.00 +0.129 C ATOM 40 N LIG 1 6.963 -1.695 -2.041 0.00 0.00 -0.180 NA ATOM 41 H LIG 1 6.872 -2.679 -1.801 0.00 0.00 +0.149 HD ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 28 34 BRANCH 29 42 ATOM 42 O LIG 1 2.703 -1.591 0.207 0.00 0.00 -0.490 OA ATOM 43 C LIG 1 3.101 -1.495 1.578 0.00 0.00 +0.277 C ENDBRANCH 29 42 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 10