REMARK Name = BDB026601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.730 -0.293 1.804 0.00 0.00 +0.078 A ATOM 2 C LIG 1 -0.665 0.510 2.272 0.00 0.00 +0.010 A ATOM 3 C LIG 1 0.604 0.376 1.660 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.679 1.177 2.115 0.00 0.00 +0.012 A ATOM 5 C LIG 1 1.510 2.090 3.155 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.269 2.220 3.761 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.725 -0.569 0.622 0.00 0.00 +0.149 A ATOM 8 N LIG 1 -0.263 -1.383 0.202 0.00 0.00 -0.236 NA ATOM 9 C LIG 1 -0.804 1.439 3.328 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -1.463 -1.216 0.791 0.00 0.00 +0.138 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -3.086 -0.083 2.268 0.00 0.00 -0.190 N BRANCH 11 12 ATOM 12 S LIG 1 -3.967 1.166 1.477 0.00 0.00 +0.075 S ATOM 13 O LIG 1 -3.196 2.389 1.508 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -5.329 1.142 1.970 0.00 0.00 -0.150 OA BRANCH 12 15 ATOM 15 C LIG 1 -4.021 0.627 -0.223 0.00 0.00 +0.109 A ATOM 16 C LIG 1 -5.084 -0.162 -0.672 0.00 0.00 +0.032 A ATOM 17 C LIG 1 -5.096 -0.599 -1.997 0.00 0.00 +0.047 A ATOM 18 C LIG 1 -4.060 -0.237 -2.855 0.00 0.00 +0.117 A ATOM 19 C LIG 1 -3.017 0.577 -2.422 0.00 0.00 +0.047 A ATOM 20 C LIG 1 -3.005 1.028 -1.102 0.00 0.00 +0.032 A BRANCH 18 21 ATOM 21 O LIG 1 -4.104 -0.708 -4.134 0.00 0.00 -0.507 OA ATOM 22 H LIG 1 -3.305 -0.408 -4.601 0.00 0.00 +0.292 HD ENDBRANCH 18 21 ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 -3.869 -1.289 2.644 0.00 0.00 +0.251 C BRANCH 23 25 ATOM 24 O LIG 1 -5.918 -1.654 3.897 0.00 0.00 -0.249 OA ATOM 25 C LIG 1 -4.872 -1.040 3.747 0.00 0.00 +0.324 C BRANCH 25 26 ATOM 26 O LIG 1 -4.489 -0.111 4.646 0.00 0.00 -0.479 OA ATOM 27 H LIG 1 -5.260 -0.018 5.245 0.00 0.00 +0.295 HD ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 11 23 ENDBRANCH 1 11 BRANCH 7 28 ATOM 28 N LIG 1 1.921 -0.662 -0.155 0.00 0.00 -0.175 N BRANCH 28 29 ATOM 29 S LIG 1 1.784 0.254 -1.590 0.00 0.00 +0.076 S ATOM 30 O LIG 1 1.342 1.596 -1.266 0.00 0.00 -0.150 OA ATOM 31 O LIG 1 1.084 -0.526 -2.590 0.00 0.00 -0.150 OA BRANCH 29 32 ATOM 32 C LIG 1 3.476 0.400 -2.125 0.00 0.00 +0.109 A ATOM 33 C LIG 1 4.316 1.319 -1.487 0.00 0.00 +0.032 A ATOM 34 C LIG 1 5.645 1.439 -1.896 0.00 0.00 +0.047 A ATOM 35 C LIG 1 6.112 0.648 -2.943 0.00 0.00 +0.117 A ATOM 36 C LIG 1 5.273 -0.253 -3.594 0.00 0.00 +0.047 A ATOM 37 C LIG 1 3.944 -0.377 -3.191 0.00 0.00 +0.032 A BRANCH 35 38 ATOM 38 O LIG 1 7.404 0.728 -3.370 0.00 0.00 -0.507 OA ATOM 39 H LIG 1 7.858 1.420 -2.861 0.00 0.00 +0.292 HD ENDBRANCH 35 38 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 2.431 -2.049 -0.325 0.00 0.00 +0.253 C BRANCH 40 41 ATOM 41 C LIG 1 3.927 -2.070 -0.109 0.00 0.00 +0.324 C ATOM 42 O LIG 1 4.585 -1.297 0.570 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 O LIG 1 4.530 -3.096 -0.745 0.00 0.00 -0.479 OA ATOM 44 H LIG 1 5.483 -2.979 -0.541 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 7 28 TORSDOF 14