REMARK Name = BDB033367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.118 -0.730 -2.370 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -3.706 0.535 -2.356 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -4.886 0.661 -3.066 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -5.494 -0.354 -3.709 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -4.863 -1.531 -3.638 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -3.708 -1.771 -3.004 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 2.688 -1.497 0.172 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 1.528 -1.236 1.054 0.00 0.00 +0.085 C ATOM 9 C LIG 1 0.277 -1.996 0.612 0.00 0.00 +0.025 C ATOM 10 C LIG 1 -0.163 -1.460 -0.754 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -1.216 -0.319 -0.694 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.860 -0.974 -1.792 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -1.315 -2.252 -1.434 0.00 0.00 +0.115 C ATOM 14 C LIG 1 1.030 -1.117 -1.669 0.00 0.00 +0.025 C ATOM 15 C LIG 1 2.288 -1.847 -1.202 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 3.619 -0.352 0.230 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 7.683 -0.078 1.002 0.00 0.00 +0.102 C ATOM 18 C LIG 1 7.155 0.510 -0.316 0.00 0.00 +0.180 C ATOM 19 O LIG 1 5.740 0.647 -0.273 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 5.056 -0.622 -0.283 0.00 0.00 +0.132 C ATOM 21 C LIG 1 5.794 -1.691 0.546 0.00 0.00 +0.034 C ATOM 22 C LIG 1 6.681 -1.064 1.617 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 8.973 -0.750 0.737 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 8.945 -1.657 0.268 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 10.193 -0.663 1.881 0.00 0.00 +0.029 S ATOM 26 O LIG 1 9.579 -0.698 3.189 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 11.170 -1.652 1.483 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 11.353 1.178 0.177 0.00 0.00 +0.029 C ATOM 29 C LIG 1 10.883 0.966 1.603 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -3.073 1.575 -1.720 0.00 0.00 -0.450 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.825 2.651 -1.316 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -4.624 2.626 -0.163 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -5.280 3.788 0.254 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -5.161 4.946 -0.506 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -5.812 6.051 -0.125 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.373 4.979 -1.653 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -3.685 3.834 -2.049 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -4.699 1.412 0.673 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -5.894 0.672 0.742 0.00 0.00 -0.292 N ATOM 40 O LIG 1 -3.666 1.127 1.271 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -5.971 -0.578 1.576 0.00 0.00 +0.082 C ATOM 42 C LIG 1 -4.943 -1.683 1.252 0.00 0.00 +0.059 C ATOM 43 C LIG 1 -4.936 -2.012 2.764 0.00 0.00 +0.170 C ATOM 44 F LIG 1 -3.745 -2.363 3.296 0.00 0.00 -0.245 F ATOM 45 C LIG 1 -5.401 -0.555 3.012 0.00 0.00 +0.059 C ENDBRANCH 39 41 BRANCH 39 46 ATOM 46 C LIG 1 -7.138 1.075 0.032 0.00 0.00 +0.070 C ATOM 47 C LIG 1 -7.763 -0.061 -0.787 0.00 0.00 +0.028 C ATOM 48 C LIG 1 -8.159 1.653 1.015 0.00 0.00 +0.028 C ENDBRANCH 39 46 ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 11