REMARK Name = BDB045044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.658 2.853 0.769 0.00 0.00 +0.172 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.137 2.456 1.008 0.00 0.00 +0.236 C ATOM 3 N LIG 1 -2.878 2.399 -0.162 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -2.304 2.384 -1.009 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.591 2.137 2.106 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -4.113 1.652 -0.225 0.00 0.00 +0.139 C BRANCH 6 7 ATOM 7 C LIG 1 -3.827 0.247 -0.702 0.00 0.00 -0.027 A ATOM 8 C LIG 1 -3.313 -0.706 0.195 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -2.908 -1.967 -0.252 0.00 0.00 +0.162 A ATOM 10 C LIG 1 -3.043 -2.285 -1.613 0.00 0.00 +0.162 A ATOM 11 C LIG 1 -3.561 -1.346 -2.511 0.00 0.00 +0.050 A ATOM 12 C LIG 1 -3.951 -0.086 -2.056 0.00 0.00 +0.009 A BRANCH 9 13 ATOM 13 O LIG 1 -2.344 -2.932 0.544 0.00 0.00 -0.491 OA ATOM 14 C LIG 1 -2.330 -2.691 1.947 0.00 0.00 +0.277 C ENDBRANCH 9 13 BRANCH 10 15 ATOM 15 O LIG 1 -2.570 -3.504 -2.034 0.00 0.00 -0.491 OA ATOM 16 C LIG 1 -3.452 -4.187 -2.921 0.00 0.00 +0.277 C ENDBRANCH 10 15 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 N LIG 1 0.076 1.653 0.334 0.00 0.00 -0.346 N ATOM 18 H LIG 1 0.311 1.013 1.097 0.00 0.00 +0.163 HD BRANCH 17 21 ATOM 19 N LIG 1 -0.720 1.627 -1.843 0.00 0.00 -0.270 NA ATOM 20 H LIG 1 -0.812 0.990 -2.637 0.00 0.00 +0.190 HD ATOM 21 C LIG 1 -0.170 1.024 -0.844 0.00 0.00 +0.188 C BRANCH 21 22 ATOM 22 N LIG 1 0.148 -0.300 -0.988 0.00 0.00 -0.256 N ATOM 23 H LIG 1 -0.075 -0.728 -1.872 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 0.612 -1.150 0.010 0.00 0.00 +0.224 C ATOM 25 O LIG 1 0.842 -0.795 1.167 0.00 0.00 -0.275 OA BRANCH 24 26 ATOM 26 C LIG 1 0.839 -2.578 -0.457 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 C LIG 1 2.252 -2.800 -0.937 0.00 0.00 -0.035 A ATOM 28 C LIG 1 3.315 -2.810 -0.014 0.00 0.00 +0.053 A ATOM 29 C LIG 1 4.636 -3.005 -0.435 0.00 0.00 +0.162 A ATOM 30 C LIG 1 4.884 -3.164 -1.806 0.00 0.00 +0.161 A ATOM 31 C LIG 1 3.835 -3.183 -2.728 0.00 0.00 +0.049 A ATOM 32 C LIG 1 2.523 -2.996 -2.297 0.00 0.00 +0.008 A BRANCH 29 33 ATOM 33 O LIG 1 5.721 -3.055 0.399 0.00 0.00 -0.491 OA ATOM 34 C LIG 1 5.468 -3.067 1.798 0.00 0.00 +0.277 C ENDBRANCH 29 33 BRANCH 30 35 ATOM 35 O LIG 1 6.144 -3.385 -2.306 0.00 0.00 -0.491 OA ATOM 36 C LIG 1 6.913 -2.183 -2.287 0.00 0.00 +0.277 C ENDBRANCH 30 35 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 1 17 BRANCH 1 37 ATOM 37 C LIG 1 -0.003 3.405 2.045 0.00 0.00 +0.069 C BRANCH 37 38 ATOM 38 C LIG 1 -0.425 4.822 2.356 0.00 0.00 -0.045 A ATOM 39 C LIG 1 0.209 5.904 1.728 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -0.190 7.213 2.003 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -1.226 7.453 2.903 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -1.865 6.385 3.529 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -1.468 5.075 3.256 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 14