REMARK Name = BDB052043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.328 -0.290 1.596 0.00 0.00 +0.087 A ATOM 2 C LIG 1 -1.513 1.088 1.589 0.00 0.00 +0.048 A ATOM 3 S LIG 1 -0.459 1.798 2.755 0.00 0.00 -0.060 S ATOM 4 C LIG 1 0.141 0.251 3.154 0.00 0.00 +0.136 A ATOM 5 N LIG 1 -0.410 -0.759 2.525 0.00 0.00 -0.232 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -3.325 -3.129 -0.901 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -3.165 -3.362 0.466 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -2.512 -2.429 1.277 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.015 -1.241 0.731 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.159 -1.019 -0.644 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -2.815 -1.955 -1.455 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -4.186 -3.920 -2.970 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -3.983 -4.118 -1.577 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -2.425 1.947 0.830 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -1.938 2.998 0.040 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -2.813 3.807 -0.696 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -4.187 3.575 -0.653 0.00 0.00 +0.120 A ATOM 18 C LIG 1 -4.676 2.528 0.131 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -3.805 1.720 0.868 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 -5.145 4.285 -1.321 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 -4.700 5.382 -2.110 0.00 0.00 +0.277 C ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 22 ATOM 22 S LIG 1 1.408 0.014 4.336 0.00 0.00 -0.094 S BRANCH 22 23 ATOM 23 C LIG 1 2.312 -1.366 3.575 0.00 0.00 +0.111 C BRANCH 23 24 ATOM 24 C LIG 1 3.048 -0.967 2.318 0.00 0.00 -0.037 A ATOM 25 C LIG 1 2.531 -1.295 1.058 0.00 0.00 +0.011 A ATOM 26 C LIG 1 3.188 -0.907 -0.120 0.00 0.00 -0.008 A ATOM 27 C LIG 1 2.594 -1.271 -1.454 0.00 0.00 +0.047 C ATOM 28 C LIG 1 4.392 -0.185 -0.039 0.00 0.00 +0.124 A ATOM 29 C LIG 1 4.910 0.143 1.217 0.00 0.00 +0.046 A ATOM 30 C LIG 1 4.244 -0.244 2.384 0.00 0.00 +0.008 A BRANCH 28 31 ATOM 31 O LIG 1 4.959 0.150 -1.241 0.00 0.00 -0.481 OA BRANCH 31 32 ATOM 32 C LIG 1 6.241 0.754 -1.241 0.00 0.00 +0.349 C BRANCH 32 33 ATOM 33 C LIG 1 7.396 -0.162 -0.874 0.00 0.00 +0.343 C ATOM 34 O LIG 1 8.300 0.104 -0.096 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 7.380 -1.342 -1.526 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 8.155 -1.828 -1.177 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11