REMARK Name = BDB031798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.637 0.907 2.079 0.00 0.00 -0.041 A ATOM 2 C LIG 1 1.665 -0.086 2.307 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.379 0.103 1.789 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.001 1.239 1.085 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.368 1.019 0.732 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -1.805 -0.150 1.210 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 0.955 2.252 0.884 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -0.737 -0.685 1.816 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -0.835 -1.605 2.232 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.253 2.069 1.386 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 3.584 -2.625 -0.755 0.00 0.00 +0.120 A ATOM 12 C LIG 1 3.789 -1.428 -0.056 0.00 0.00 +0.052 A ATOM 13 C LIG 1 4.564 -1.444 1.097 0.00 0.00 -0.007 A ATOM 14 C LIG 1 4.955 -0.386 2.092 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.050 0.729 2.587 0.00 0.00 +0.040 C ATOM 16 C LIG 1 5.841 -1.115 3.076 0.00 0.00 +0.228 C ATOM 17 N LIG 1 5.896 -2.437 2.670 0.00 0.00 -0.284 N ATOM 18 H LIG 1 6.432 -3.137 3.162 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 6.387 -0.611 4.043 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.234 1.033 1.687 0.00 0.00 +0.031 C ATOM 21 C LIG 1 5.152 -2.651 1.508 0.00 0.00 +0.038 A ATOM 22 C LIG 1 4.989 -3.841 0.836 0.00 0.00 +0.027 A ATOM 23 C LIG 1 4.188 -3.817 -0.308 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 2.086 -1.627 -2.312 0.00 0.00 +0.277 C ATOM 25 O LIG 1 2.818 -2.770 -1.879 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -2.091 1.937 0.049 0.00 0.00 -0.279 N ATOM 27 H LIG 1 -1.631 2.799 -0.220 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.198 1.712 -0.808 0.00 0.00 +0.170 A ATOM 29 C LIG 1 -4.001 2.804 -1.127 0.00 0.00 +0.185 A ATOM 30 C LIG 1 -5.066 2.569 -1.969 0.00 0.00 +0.162 A ATOM 31 N LIG 1 -5.369 1.351 -2.450 0.00 0.00 -0.236 NA ATOM 32 C LIG 1 -4.554 0.342 -2.076 0.00 0.00 +0.134 A ATOM 33 N LIG 1 -3.482 0.483 -1.275 0.00 0.00 -0.213 NA BRANCH 32 34 ATOM 34 C LIG 1 -4.857 -1.054 -2.577 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -4.905 -1.093 -4.105 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -6.157 -1.578 -1.970 0.00 0.00 +0.015 C ENDBRANCH 32 34 BRANCH 29 37 ATOM 37 O LIG 1 -3.687 4.046 -0.654 0.00 0.00 -0.429 OA BRANCH 37 38 ATOM 38 C LIG 1 -4.674 4.479 0.277 0.00 0.00 +0.541 C ATOM 39 F LIG 1 -5.703 5.026 -0.417 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -4.118 5.482 1.002 0.00 0.00 -0.166 F ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7