REMARK Name = BDB036686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.685 -0.645 -1.437 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.391 -0.438 -0.223 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.280 0.791 0.440 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.472 1.760 -0.150 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.767 1.597 -1.330 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.097 2.842 -1.488 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.407 3.693 -0.503 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.253 3.005 0.343 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 0.886 0.365 -2.001 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.126 -2.187 -3.179 0.00 0.00 +0.277 C ATOM 11 O LIG 1 1.857 -1.898 -1.991 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.193 -1.503 0.265 0.00 0.00 -0.297 N ATOM 13 H LIG 1 2.982 -2.352 -0.265 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.246 -1.471 1.114 0.00 0.00 +0.119 A ATOM 15 N LIG 1 4.764 -2.647 1.601 0.00 0.00 -0.264 N ATOM 16 H LIG 1 4.436 -3.586 1.416 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 5.808 -2.488 2.433 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 5.981 -1.167 2.447 0.00 0.00 +0.068 A ATOM 19 C LIG 1 5.041 -0.484 1.653 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.098 -0.470 3.267 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.512 -0.980 3.163 0.00 0.00 +0.010 C ATOM 22 C LIG 1 8.147 0.339 2.548 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.789 3.285 -2.463 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -1.153 4.222 -2.296 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.945 2.326 -3.207 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.976 3.221 -3.696 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.244 1.469 -4.139 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.673 1.373 -1.896 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.794 -0.013 -1.991 0.00 0.00 +0.152 A ATOM 30 C LIG 1 -3.325 -0.754 -0.926 0.00 0.00 +0.071 A ATOM 31 C LIG 1 -3.798 -0.130 0.230 0.00 0.00 +0.043 A ATOM 32 C LIG 1 -3.702 1.270 0.298 0.00 0.00 +0.071 A ATOM 33 C LIG 1 -3.138 2.027 -0.744 0.00 0.00 +0.152 A BRANCH 31 34 ATOM 34 N LIG 1 -4.353 -0.874 1.308 0.00 0.00 -0.271 N ATOM 35 C LIG 1 -4.727 -2.229 1.278 0.00 0.00 +0.220 C ATOM 36 O LIG 1 -4.640 -3.034 0.363 0.00 0.00 -0.275 OA ATOM 37 C LIG 1 -5.363 -2.563 2.607 0.00 0.00 +0.098 C ATOM 38 C LIG 1 -4.883 -1.445 3.510 0.00 0.00 +0.029 C ATOM 39 C LIG 1 -4.734 -0.272 2.565 0.00 0.00 +0.114 C ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 -2.337 -0.717 -3.071 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 -3.417 -1.059 -3.945 0.00 0.00 +0.277 C ENDBRANCH 29 40 BRANCH 33 42 ATOM 42 O LIG 1 -3.045 3.394 -0.710 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -3.109 4.030 0.563 0.00 0.00 +0.277 C ENDBRANCH 33 42 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10