REMARK Name = BDB054849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.264 -0.849 1.973 0.00 0.00 +0.121 A ATOM 2 N LIG 1 0.134 -0.842 3.279 0.00 0.00 -0.263 N ATOM 3 H LIG 1 -0.389 -0.529 4.088 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 1.369 -1.319 3.483 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 1.808 -1.655 2.256 0.00 0.00 +0.094 A ATOM 6 C LIG 1 0.804 -1.376 1.285 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.145 -2.225 2.045 0.00 0.00 +0.002 A ATOM 8 C LIG 1 3.668 -2.398 0.756 0.00 0.00 +0.010 A ATOM 9 C LIG 1 4.944 -2.941 0.568 0.00 0.00 +0.006 A ATOM 10 C LIG 1 5.726 -3.328 1.664 0.00 0.00 -0.030 A ATOM 11 C LIG 1 5.213 -3.148 2.953 0.00 0.00 +0.006 A ATOM 12 C LIG 1 3.937 -2.606 3.139 0.00 0.00 +0.010 A BRANCH 10 13 ATOM 13 C LIG 1 7.111 -3.882 1.454 0.00 0.00 +0.142 C BRANCH 13 14 ATOM 14 N LIG 1 8.054 -2.819 1.220 0.00 0.00 -0.277 N ATOM 15 H LIG 1 8.186 -2.116 1.933 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 8.433 -2.453 -0.034 0.00 0.00 +0.401 C ATOM 17 O LIG 1 8.195 -3.074 -1.058 0.00 0.00 -0.226 OA BRANCH 16 18 ATOM 18 O LIG 1 9.100 -1.276 0.034 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 9.490 -0.727 -1.230 0.00 0.00 +0.270 C BRANCH 19 20 ATOM 20 C LIG 1 8.410 0.176 -1.752 0.00 0.00 +0.008 A ATOM 21 C LIG 1 7.561 -0.239 -2.773 0.00 0.00 +0.117 A ATOM 22 N LIG 1 6.563 0.518 -3.284 0.00 0.00 -0.263 NA ATOM 23 C LIG 1 6.387 1.740 -2.738 0.00 0.00 +0.111 A ATOM 24 C LIG 1 7.167 2.242 -1.709 0.00 0.00 +0.020 A ATOM 25 C LIG 1 8.192 1.445 -1.210 0.00 0.00 +0.010 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 1 27 ATOM 26 C LIG 1 -1.950 -0.463 0.270 0.00 0.00 +0.249 C ATOM 27 N LIG 1 -1.507 -0.389 1.582 0.00 0.00 -0.267 N ATOM 28 H LIG 1 -2.146 -0.052 2.290 0.00 0.00 +0.157 HD ATOM 29 O LIG 1 -1.361 -0.977 -0.674 0.00 0.00 -0.270 OA BRANCH 26 33 ATOM 30 C LIG 1 -5.898 1.168 -0.462 0.00 0.00 +0.030 A ATOM 31 C LIG 1 -5.007 1.788 0.432 0.00 0.00 +0.024 A ATOM 32 C LIG 1 -3.724 1.280 0.681 0.00 0.00 +0.015 A ATOM 33 C LIG 1 -3.300 0.117 0.037 0.00 0.00 +0.037 A ATOM 34 C LIG 1 -4.154 -0.511 -0.869 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -5.435 0.006 -1.102 0.00 0.00 +0.024 A BRANCH 30 40 ATOM 36 C LIG 1 -10.827 3.513 -0.626 0.00 0.00 +0.105 C ATOM 37 N LIG 1 -9.824 2.845 -1.450 0.00 0.00 -0.302 NA ATOM 38 C LIG 1 -9.615 1.454 -0.991 0.00 0.00 +0.103 C ATOM 39 C LIG 1 -8.221 0.879 -1.334 0.00 0.00 +0.120 C ATOM 40 N LIG 1 -7.165 1.677 -0.688 0.00 0.00 -0.327 N ATOM 41 C LIG 1 -7.453 3.113 -0.512 0.00 0.00 +0.120 C ATOM 42 C LIG 1 -8.552 3.596 -1.489 0.00 0.00 +0.103 C ENDBRANCH 30 40 ENDBRANCH 26 33 ENDBRANCH 1 27 TORSDOF 9