REMARK Name = BDB045937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.565 -1.889 -0.593 0.00 0.00 +0.060 A ATOM 2 C LIG 1 1.243 -1.588 0.622 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.475 -1.466 1.812 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.140 -1.155 3.021 0.00 0.00 +0.010 A ATOM 5 C LIG 1 2.520 -0.959 3.078 0.00 0.00 +0.001 A ATOM 6 C LIG 1 3.273 -1.073 1.923 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.930 -1.657 1.755 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -1.554 -2.023 0.561 0.00 0.00 +0.027 A ATOM 9 C LIG 1 2.644 -1.385 0.717 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.813 -2.125 -0.606 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 1.205 -1.911 -1.878 0.00 0.00 -0.192 N BRANCH 11 12 ATOM 12 S LIG 1 1.129 -0.521 -2.850 0.00 0.00 +0.075 S ATOM 13 O LIG 1 -0.202 0.050 -2.773 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 1.732 -0.827 -4.131 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 3.942 2.372 -0.678 0.00 0.00 +0.033 A ATOM 16 C LIG 1 2.570 2.359 -0.390 0.00 0.00 +0.025 A ATOM 17 C LIG 1 1.709 1.491 -1.063 0.00 0.00 +0.030 A ATOM 18 C LIG 1 2.223 0.615 -2.022 0.00 0.00 +0.109 A ATOM 19 C LIG 1 3.577 0.652 -2.357 0.00 0.00 +0.030 A ATOM 20 C LIG 1 4.433 1.525 -1.677 0.00 0.00 +0.025 A BRANCH 15 23 ATOM 21 C LIG 1 6.630 4.441 0.972 0.00 0.00 +0.109 C ATOM 22 C LIG 1 6.125 3.372 0.035 0.00 0.00 +0.214 C ATOM 23 N LIG 1 4.746 3.257 0.067 0.00 0.00 -0.286 N ATOM 24 H LIG 1 4.261 3.842 0.738 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 6.906 2.694 -0.622 0.00 0.00 -0.276 OA ENDBRANCH 15 23 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 26 ATOM 26 C LIG 1 2.230 -2.929 -2.176 0.00 0.00 +0.251 C BRANCH 26 27 ATOM 27 C LIG 1 1.964 -3.678 -3.464 0.00 0.00 +0.324 C ATOM 28 O LIG 1 2.813 -4.242 -4.138 0.00 0.00 -0.249 OA BRANCH 27 29 ATOM 29 O LIG 1 0.661 -3.761 -3.806 0.00 0.00 -0.479 OA ATOM 30 H LIG 1 0.668 -4.212 -4.676 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 11 26 ENDBRANCH 1 11 BRANCH 7 31 ATOM 31 N LIG 1 -1.750 -1.430 2.909 0.00 0.00 -0.192 N BRANCH 31 32 ATOM 32 S LIG 1 -2.324 0.135 3.223 0.00 0.00 +0.075 S ATOM 33 O LIG 1 -3.216 0.054 4.364 0.00 0.00 -0.150 OA ATOM 34 O LIG 1 -1.198 1.047 3.246 0.00 0.00 -0.150 OA BRANCH 32 35 ATOM 35 C LIG 1 -3.297 0.589 1.804 0.00 0.00 +0.109 A ATOM 36 C LIG 1 -4.686 0.537 1.852 0.00 0.00 +0.030 A ATOM 37 C LIG 1 -5.427 0.913 0.726 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -4.800 1.359 -0.450 0.00 0.00 +0.033 A ATOM 39 C LIG 1 -3.410 1.455 -0.461 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -2.661 1.089 0.666 0.00 0.00 +0.030 A BRANCH 38 41 ATOM 41 N LIG 1 -5.656 1.681 -1.516 0.00 0.00 -0.286 N ATOM 42 H LIG 1 -6.648 1.606 -1.320 0.00 0.00 +0.155 HD ATOM 43 C LIG 1 -5.476 2.066 -2.810 0.00 0.00 +0.214 C ATOM 44 O LIG 1 -6.486 2.284 -3.488 0.00 0.00 -0.276 OA ATOM 45 C LIG 1 -4.112 2.212 -3.415 0.00 0.00 +0.109 C ENDBRANCH 38 41 ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 46 ATOM 46 C LIG 1 -2.372 -2.578 3.595 0.00 0.00 +0.251 C BRANCH 46 47 ATOM 47 C LIG 1 -3.829 -2.821 3.297 0.00 0.00 +0.324 C ATOM 48 O LIG 1 -4.461 -2.437 2.325 0.00 0.00 -0.249 OA BRANCH 47 49 ATOM 49 O LIG 1 -4.426 -3.599 4.226 0.00 0.00 -0.479 OA ATOM 50 H LIG 1 -5.365 -3.645 3.946 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 31 46 ENDBRANCH 7 31 TORSDOF 14