REMARK Name = BDB036562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.093 2.081 -0.413 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.437 0.721 -0.175 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.585 -0.303 -0.618 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.425 0.088 -1.282 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.064 1.397 -1.531 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.176 1.284 -2.215 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.530 0.005 -2.368 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.472 -0.743 -1.778 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.910 2.430 -1.087 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.798 4.363 -0.258 0.00 0.00 +0.277 C ATOM 11 O LIG 1 3.996 2.997 0.085 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.672 0.456 0.475 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.966 1.269 1.021 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.411 -0.674 0.525 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.410 -1.639 -0.449 0.00 0.00 -0.264 N ATOM 16 H LIG 1 4.890 -1.639 -1.317 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 6.241 -2.667 -0.201 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.820 -2.316 0.948 0.00 0.00 +0.068 A ATOM 19 C LIG 1 6.365 -1.075 1.432 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.901 -3.180 1.647 0.00 0.00 +0.040 C ATOM 21 C LIG 1 7.641 -4.649 1.859 0.00 0.00 +0.010 C ATOM 22 C LIG 1 7.639 -3.713 3.032 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.928 2.365 -2.650 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.703 3.300 -2.329 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -2.492 2.241 -3.241 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.994 3.603 -3.290 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.426 1.445 -4.447 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.388 1.412 -1.959 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -4.195 0.307 -2.228 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -4.868 -0.341 -1.182 0.00 0.00 +0.058 A ATOM 31 C LIG 1 -4.722 0.077 0.149 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -3.917 1.193 0.407 0.00 0.00 +0.058 A ATOM 33 C LIG 1 -3.282 1.874 -0.640 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -5.410 -0.637 1.232 0.00 0.00 +0.093 A ATOM 35 N LIG 1 -6.127 -1.749 0.993 0.00 0.00 -0.171 NA ATOM 36 N LIG 1 -6.599 -2.121 2.193 0.00 0.00 -0.274 N ATOM 37 C LIG 1 -7.422 -3.301 2.294 0.00 0.00 +0.172 C ATOM 38 C LIG 1 -6.221 -1.296 3.206 0.00 0.00 +0.108 A ATOM 39 C LIG 1 -5.448 -0.322 2.620 0.00 0.00 +0.049 A ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 -4.443 -0.099 -3.510 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 -3.864 -1.378 -3.777 0.00 0.00 +0.277 C ENDBRANCH 29 40 BRANCH 33 42 ATOM 42 O LIG 1 -2.507 2.966 -0.335 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -3.329 4.084 0.021 0.00 0.00 +0.277 C ENDBRANCH 33 42 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10