REMARK Name = BDB023069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.159 -1.161 0.909 0.00 0.00 +0.252 C ATOM 2 C LIG 1 0.601 0.182 1.394 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -0.846 -0.182 1.662 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -1.169 -1.184 0.553 0.00 0.00 +0.185 C ATOM 5 O LIG 1 0.086 -1.839 0.216 0.00 0.00 -0.345 OA ENDROOT BRANCH 1 11 ATOM 6 N LIG 1 6.461 0.100 -1.643 0.00 0.00 -0.064 NA ATOM 7 C LIG 1 5.651 0.182 -0.634 0.00 0.00 +0.203 A ATOM 8 C LIG 1 4.342 -0.446 -0.742 0.00 0.00 +0.064 A ATOM 9 C LIG 1 3.679 -1.181 -1.753 0.00 0.00 +0.033 A ATOM 10 C LIG 1 2.434 -1.528 -1.259 0.00 0.00 +0.091 A ATOM 11 N LIG 1 2.307 -1.014 0.017 0.00 0.00 -0.305 N ATOM 12 C LIG 1 3.474 -0.373 0.319 0.00 0.00 +0.125 A ATOM 13 N LIG 1 3.806 0.263 1.456 0.00 0.00 -0.332 N ATOM 14 H LIG 1 3.164 0.395 2.238 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 5.052 0.846 1.493 0.00 0.00 +0.200 A ATOM 16 N LIG 1 5.948 0.839 0.555 0.00 0.00 -0.215 NA BRANCH 6 18 ATOM 17 C LIG 1 8.521 0.622 -2.505 0.00 0.00 +0.313 C ATOM 18 O LIG 1 7.675 0.759 -1.373 0.00 0.00 -0.395 OA ENDBRANCH 6 18 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 O LIG 1 1.236 0.681 2.583 0.00 0.00 -0.385 OA ATOM 20 H LIG 1 0.867 1.573 2.736 0.00 0.00 +0.210 HD ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 O LIG 1 -0.931 -0.846 2.937 0.00 0.00 -0.386 OA ATOM 22 H LIG 1 -0.310 -0.393 3.538 0.00 0.00 +0.210 HD ENDBRANCH 3 21 BRANCH 4 23 ATOM 23 C LIG 1 -1.738 -0.558 -0.741 0.00 0.00 +0.176 C BRANCH 23 24 ATOM 24 C LIG 1 -3.107 0.066 -0.544 0.00 0.00 -0.016 A ATOM 25 C LIG 1 -4.211 -0.755 -0.259 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -5.496 -0.220 -0.057 0.00 0.00 -0.038 A ATOM 27 C LIG 1 -6.640 -1.152 0.244 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -5.690 1.175 -0.154 0.00 0.00 +0.058 A ATOM 29 C LIG 1 -4.586 1.992 -0.448 0.00 0.00 +0.013 A ATOM 30 C LIG 1 -3.315 1.446 -0.641 0.00 0.00 +0.007 A BRANCH 28 31 ATOM 31 C LIG 1 -7.051 1.805 0.049 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -7.989 1.327 -0.815 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -7.055 3.159 -0.118 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -7.547 1.591 1.300 0.00 0.00 -0.166 F ENDBRANCH 28 31 ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 O LIG 1 -0.813 0.400 -1.266 0.00 0.00 -0.385 OA ATOM 36 H LIG 1 -0.120 -0.117 -1.720 0.00 0.00 +0.210 HD ENDBRANCH 23 35 ENDBRANCH 4 23 TORSDOF 8