REMARK Name = BDB036714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.821 -3.053 -2.533 0.00 0.00 +0.188 A ATOM 2 C LIG 1 -0.335 -2.293 -2.202 0.00 0.00 +0.068 A ATOM 3 C LIG 1 -0.857 -2.964 -1.111 0.00 0.00 +0.171 A ATOM 4 C LIG 1 -1.979 -2.566 -0.391 0.00 0.00 +0.076 A ATOM 5 C LIG 1 -2.624 -1.397 -0.819 0.00 0.00 +0.078 A ATOM 6 C LIG 1 -2.152 -0.704 -1.962 0.00 0.00 +0.142 A ATOM 7 O LIG 1 -0.109 -4.067 -0.853 0.00 0.00 -0.353 OA ATOM 8 C LIG 1 -1.015 -1.147 -2.659 0.00 0.00 +0.062 A ATOM 9 N LIG 1 0.934 -4.135 -1.754 0.00 0.00 -0.061 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 1.802 -2.848 -3.497 0.00 0.00 -0.196 N ATOM 11 H LIG 1 2.555 -3.534 -3.454 0.00 0.00 +0.175 HD BRANCH 10 12 ATOM 12 S LIG 1 2.393 -1.344 -3.942 0.00 0.00 +0.081 S ATOM 13 O LIG 1 3.726 -1.560 -4.469 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 1.387 -0.724 -4.778 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 2.888 0.913 0.030 0.00 0.00 -0.010 A ATOM 16 C LIG 1 3.467 -0.348 -0.163 0.00 0.00 +0.054 A ATOM 17 C LIG 1 3.345 -1.014 -1.391 0.00 0.00 +0.151 A ATOM 18 C LIG 1 2.588 -0.446 -2.425 0.00 0.00 +0.191 A ATOM 19 C LIG 1 2.040 0.828 -2.252 0.00 0.00 +0.151 A ATOM 20 C LIG 1 2.173 1.492 -1.028 0.00 0.00 +0.054 A BRANCH 17 21 ATOM 21 O LIG 1 3.895 -2.258 -1.568 0.00 0.00 -0.493 OA ATOM 22 C LIG 1 5.281 -2.321 -1.228 0.00 0.00 +0.277 C ENDBRANCH 17 21 BRANCH 19 23 ATOM 23 O LIG 1 1.304 1.454 -3.219 0.00 0.00 -0.493 OA ATOM 24 C LIG 1 2.117 2.377 -3.950 0.00 0.00 +0.277 C ENDBRANCH 19 23 BRANCH 15 25 ATOM 25 C LIG 1 3.034 1.630 1.364 0.00 0.00 +0.174 C BRANCH 25 26 ATOM 26 O LIG 1 3.394 3.005 1.142 0.00 0.00 -0.373 OA ATOM 27 C LIG 1 4.785 3.177 0.894 0.00 0.00 +0.194 C ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 1.720 1.610 2.170 0.00 0.00 +0.195 C BRANCH 28 30 ATOM 29 C LIG 1 0.277 0.278 3.470 0.00 0.00 +0.194 C ATOM 30 O LIG 1 1.440 0.290 2.648 0.00 0.00 -0.380 OA ENDBRANCH 28 30 ENDBRANCH 25 28 ENDBRANCH 15 25 ENDBRANCH 12 18 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 6 31 ATOM 31 O LIG 1 -2.894 0.405 -2.308 0.00 0.00 -0.493 OA ATOM 32 C LIG 1 -2.394 1.213 -3.367 0.00 0.00 +0.277 C ENDBRANCH 6 31 BRANCH 5 33 ATOM 33 N LIG 1 -3.727 -0.855 -0.106 0.00 0.00 -0.297 N ATOM 34 H LIG 1 -4.247 -0.210 -0.707 0.00 0.00 +0.154 HD BRANCH 33 35 ATOM 35 C LIG 1 -3.876 -0.729 1.235 0.00 0.00 +0.119 A ATOM 36 N LIG 1 -2.919 -1.060 2.158 0.00 0.00 -0.264 N ATOM 37 H LIG 1 -1.997 -1.438 1.983 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 -3.262 -0.784 3.429 0.00 0.00 -0.177 NA ATOM 39 C LIG 1 -4.485 -0.263 3.309 0.00 0.00 +0.068 A ATOM 40 C LIG 1 -4.912 -0.195 1.967 0.00 0.00 +0.068 A BRANCH 39 41 ATOM 41 C LIG 1 -5.284 0.225 4.551 0.00 0.00 +0.040 C ATOM 42 C LIG 1 -6.787 0.323 4.524 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -5.955 1.574 4.522 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 33 35 ENDBRANCH 5 33 TORSDOF 13