REMARK Name = BDB046528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.474 0.529 -0.090 0.00 0.00 -0.265 N ATOM 2 C LIG 1 -1.453 1.447 1.001 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -0.218 1.854 1.531 0.00 0.00 +0.143 A ATOM 4 C LIG 1 -0.152 2.699 2.641 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -1.323 3.175 3.225 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -2.556 2.793 2.706 0.00 0.00 +0.002 A ATOM 7 O LIG 1 0.988 1.415 1.055 0.00 0.00 -0.478 OA ATOM 8 C LIG 1 0.925 1.019 -0.308 0.00 0.00 +0.262 C ATOM 9 C LIG 1 -2.622 1.930 1.605 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -0.273 0.132 -0.677 0.00 0.00 +0.261 C ATOM 11 O LIG 1 -0.189 -0.787 -1.492 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -2.703 -0.145 -0.503 0.00 0.00 +0.114 C BRANCH 12 13 ATOM 13 C LIG 1 -3.024 -1.350 0.387 0.00 0.00 +0.019 C BRANCH 13 14 ATOM 14 C LIG 1 -4.261 -2.129 -0.071 0.00 0.00 +0.004 C BRANCH 14 15 ATOM 15 C LIG 1 -5.565 -1.356 0.147 0.00 0.00 +0.034 C BRANCH 15 17 ATOM 16 C LIG 1 -7.066 -3.383 0.579 0.00 0.00 +0.041 C ATOM 17 C LIG 1 -6.855 -2.109 -0.242 0.00 0.00 +0.061 C ATOM 18 C LIG 1 -6.908 -2.427 -1.736 0.00 0.00 +0.041 C BRANCH 17 19 ATOM 19 O LIG 1 -7.953 -1.227 0.028 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -8.006 -1.099 0.991 0.00 0.00 +0.210 HD ENDBRANCH 17 19 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 8 21 ATOM 21 C LIG 1 2.240 0.319 -0.664 0.00 0.00 +0.095 C BRANCH 21 22 ATOM 22 C LIG 1 3.458 1.196 -0.387 0.00 0.00 +0.233 C BRANCH 22 23 ATOM 23 O LIG 1 4.617 0.481 -0.833 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 5.838 1.028 -0.521 0.00 0.00 +0.124 A ATOM 25 C LIG 1 6.948 0.185 -0.720 0.00 0.00 +0.005 A ATOM 26 C LIG 1 8.240 0.681 -0.479 0.00 0.00 +0.008 A ATOM 27 C LIG 1 8.425 1.988 -0.032 0.00 0.00 +0.001 A ATOM 28 C LIG 1 7.324 2.813 0.172 0.00 0.00 +0.004 A ATOM 29 C LIG 1 6.034 2.339 -0.076 0.00 0.00 +0.046 A BRANCH 25 30 ATOM 30 C LIG 1 6.783 -1.238 -1.203 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 6.607 -1.353 -2.699 0.00 0.00 +0.309 C ATOM 32 O LIG 1 7.407 -1.915 -3.436 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 5.461 -0.805 -3.166 0.00 0.00 -0.480 OA ATOM 34 H LIG 1 4.946 -0.372 -2.450 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 8 21 TORSDOF 13