REMARK Name = BDB058639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.890 0.139 -0.884 0.00 0.00 +0.136 A ATOM 2 S LIG 1 1.676 0.283 -2.080 0.00 0.00 -0.061 S ATOM 3 C LIG 1 0.466 0.173 -0.860 0.00 0.00 +0.042 A ATOM 4 C LIG 1 1.088 0.044 0.381 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.284 -0.044 1.529 0.00 0.00 +0.031 A ATOM 6 C LIG 1 -1.112 -0.014 1.399 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -1.739 0.074 0.150 0.00 0.00 +0.029 A ATOM 8 C LIG 1 -0.936 0.206 -0.992 0.00 0.00 +0.040 A ATOM 9 N LIG 1 2.472 0.027 0.354 0.00 0.00 -0.233 NA ENDROOT BRANCH 7 10 ATOM 10 N LIG 1 -3.133 0.165 0.118 0.00 0.00 -0.340 N ATOM 11 H LIG 1 -3.573 -0.280 0.921 0.00 0.00 +0.146 HD BRANCH 10 12 ATOM 12 C LIG 1 -3.855 -0.099 -1.119 0.00 0.00 +0.136 C BRANCH 12 13 ATOM 13 C LIG 1 -5.338 -0.123 -0.834 0.00 0.00 -0.030 A ATOM 14 C LIG 1 -6.025 1.061 -0.550 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -7.395 1.040 -0.273 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -8.127 -0.163 -0.264 0.00 0.00 -0.042 A ATOM 17 C LIG 1 -7.421 -1.345 -0.542 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -6.049 -1.327 -0.820 0.00 0.00 +0.005 A BRANCH 16 19 ATOM 19 C LIG 1 -9.634 -0.147 0.045 0.00 0.00 -0.013 C ATOM 20 C LIG 1 -9.868 0.435 1.456 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -10.294 -1.544 0.013 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -10.369 0.728 -0.993 0.00 0.00 +0.015 C ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 10 BRANCH 1 23 ATOM 23 S LIG 1 4.594 0.149 -1.284 0.00 0.00 -0.084 S BRANCH 23 24 ATOM 24 C LIG 1 5.335 -0.260 0.342 0.00 0.00 +0.161 C BRANCH 24 25 ATOM 25 C LIG 1 4.918 -1.634 0.839 0.00 0.00 +0.318 C ATOM 26 O LIG 1 4.798 -1.952 2.015 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 4.778 -2.578 -0.114 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 4.522 -3.380 0.388 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 29 ATOM 29 C LIG 1 6.871 -0.206 0.288 0.00 0.00 +0.026 C BRANCH 29 30 ATOM 30 C LIG 1 7.427 1.209 0.087 0.00 0.00 +0.002 C BRANCH 30 31 ATOM 31 C LIG 1 8.951 1.287 0.239 0.00 0.00 +0.000 C BRANCH 31 32 ATOM 32 C LIG 1 9.706 0.502 -0.837 0.00 0.00 -0.000 C BRANCH 32 34 ATOM 33 C LIG 1 11.897 0.271 0.450 0.00 0.00 +0.004 C ATOM 34 C LIG 1 11.215 0.755 -0.821 0.00 0.00 -0.003 C ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 13