REMARK Name = BDB036682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 1.825 -1.560 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.603 0.949 -0.704 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.474 1.078 0.684 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.612 2.066 1.153 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.872 2.920 0.353 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.145 3.704 1.291 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.465 3.382 2.550 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.373 2.346 2.459 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.027 2.811 -1.042 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.336 2.398 -3.815 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.116 1.628 -2.907 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.425 -0.040 -1.307 0.00 0.00 -0.297 N ATOM 13 H LIG 1 3.539 0.176 -2.300 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 3.839 -1.228 -0.810 0.00 0.00 +0.119 A ATOM 15 N LIG 1 4.774 -1.967 -1.493 0.00 0.00 -0.264 N ATOM 16 H LIG 1 5.242 -1.719 -2.356 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 5.088 -3.137 -0.911 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 4.323 -3.142 0.181 0.00 0.00 +0.068 A ATOM 19 C LIG 1 3.519 -1.992 0.290 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 4.305 -4.316 1.194 0.00 0.00 +0.043 C ATOM 21 C LIG 1 5.616 -4.835 1.736 0.00 0.00 -0.005 C ATOM 22 C LIG 1 5.814 -6.297 1.938 0.00 0.00 +0.008 C ATOM 23 C LIG 1 4.691 -4.058 2.631 0.00 0.00 +0.014 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 24 ATOM 24 N LIG 1 -0.801 4.706 1.103 0.00 0.00 -0.196 N ATOM 25 H LIG 1 -1.205 5.053 1.973 0.00 0.00 +0.175 HD BRANCH 24 26 ATOM 26 S LIG 1 -1.941 4.719 -0.125 0.00 0.00 +0.081 S ATOM 27 O LIG 1 -1.239 5.055 -1.347 0.00 0.00 -0.150 OA ATOM 28 O LIG 1 -3.034 5.559 0.322 0.00 0.00 -0.150 OA BRANCH 26 29 ATOM 29 C LIG 1 -2.565 3.056 -0.202 0.00 0.00 +0.191 A ATOM 30 C LIG 1 -2.619 2.359 -1.413 0.00 0.00 +0.151 A ATOM 31 C LIG 1 -3.031 1.022 -1.445 0.00 0.00 +0.058 A ATOM 32 C LIG 1 -3.449 0.378 -0.278 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -3.443 1.103 0.926 0.00 0.00 +0.058 A ATOM 34 C LIG 1 -3.002 2.433 0.980 0.00 0.00 +0.151 A BRANCH 32 35 ATOM 35 C LIG 1 -3.890 -1.022 -0.298 0.00 0.00 +0.093 A ATOM 36 N LIG 1 -4.473 -1.589 0.773 0.00 0.00 -0.171 NA ATOM 37 N LIG 1 -4.735 -2.851 0.396 0.00 0.00 -0.274 N ATOM 38 C LIG 1 -5.374 -3.750 1.325 0.00 0.00 +0.172 C ATOM 39 C LIG 1 -4.343 -3.131 -0.876 0.00 0.00 +0.108 A ATOM 40 C LIG 1 -3.789 -1.968 -1.357 0.00 0.00 +0.049 A ENDBRANCH 32 35 BRANCH 30 41 ATOM 41 O LIG 1 -2.218 2.896 -2.606 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -3.323 3.506 -3.279 0.00 0.00 +0.277 C ENDBRANCH 30 41 BRANCH 34 43 ATOM 43 O LIG 1 -2.976 3.174 2.132 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -3.243 2.508 3.361 0.00 0.00 +0.277 C ENDBRANCH 34 43 ENDBRANCH 26 29 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 10