REMARK Name = BDB036704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.887 1.718 1.082 0.00 0.00 -0.196 N ATOM 2 H LIG 1 1.291 2.269 1.842 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -2.862 0.063 -1.291 0.00 0.00 +0.142 A ATOM 4 C LIG 1 -4.050 0.519 -0.660 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -3.963 1.355 0.462 0.00 0.00 +0.076 A ATOM 6 C LIG 1 -2.686 1.683 0.911 0.00 0.00 +0.171 A ATOM 7 C LIG 1 -1.508 1.253 0.328 0.00 0.00 +0.068 A ATOM 8 C LIG 1 -0.502 1.842 1.140 0.00 0.00 +0.188 A ATOM 9 N LIG 1 -1.031 2.534 2.155 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 -2.402 2.460 1.988 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 -1.594 0.410 -0.795 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 -1.919 -1.060 -3.176 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -3.067 -0.735 -2.398 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 -5.292 0.088 -1.199 0.00 0.00 -0.297 N ATOM 15 H LIG 1 -5.133 -0.331 -2.118 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 -6.504 0.000 -0.605 0.00 0.00 +0.119 A ATOM 17 N LIG 1 -7.617 -0.266 -1.363 0.00 0.00 -0.264 N ATOM 18 H LIG 1 -7.663 -0.390 -2.366 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 -8.760 -0.344 -0.659 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 -8.360 -0.133 0.596 0.00 0.00 +0.068 A ATOM 21 C LIG 1 -6.969 0.081 0.689 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 -9.366 -0.147 1.781 0.00 0.00 +0.040 C ATOM 23 C LIG 1 -8.965 -0.726 3.113 0.00 0.00 +0.010 C ATOM 24 C LIG 1 -9.160 0.757 2.969 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 1.728 2.131 -0.326 0.00 0.00 +0.081 S ATOM 26 O LIG 1 0.901 1.977 -1.502 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 2.321 3.408 0.021 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 3.019 0.896 -0.434 0.00 0.00 +0.191 A ATOM 29 C LIG 1 4.315 1.286 -0.831 0.00 0.00 +0.151 A ATOM 30 C LIG 1 5.338 0.331 -0.858 0.00 0.00 +0.061 A ATOM 31 C LIG 1 5.077 -0.991 -0.492 0.00 0.00 +0.044 A ATOM 32 C LIG 1 3.777 -1.384 -0.157 0.00 0.00 +0.061 A ATOM 33 C LIG 1 2.736 -0.450 -0.130 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 6.141 -2.028 -0.523 0.00 0.00 +0.247 C ATOM 35 N LIG 1 7.414 -1.649 -0.149 0.00 0.00 -0.286 N ATOM 36 C LIG 1 8.493 -2.603 0.130 0.00 0.00 +0.185 C ATOM 37 C LIG 1 9.123 -1.537 1.039 0.00 0.00 +0.280 C ATOM 38 F LIG 1 10.190 -0.879 0.523 0.00 0.00 -0.202 F ATOM 39 F LIG 1 9.492 -1.955 2.273 0.00 0.00 -0.202 F ATOM 40 C LIG 1 7.785 -0.779 0.968 0.00 0.00 +0.185 C ATOM 41 O LIG 1 5.857 -3.171 -0.867 0.00 0.00 -0.270 OA ENDBRANCH 31 34 BRANCH 29 42 ATOM 42 O LIG 1 4.498 2.578 -1.236 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 5.821 3.049 -1.460 0.00 0.00 +0.277 C ENDBRANCH 29 42 BRANCH 33 44 ATOM 44 O LIG 1 1.441 -0.789 0.146 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 1.146 -2.135 0.502 0.00 0.00 +0.277 C ENDBRANCH 33 44 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10