REMARK Name = BDB010706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.344 -0.459 0.584 0.00 0.00 -0.318 N ATOM 2 C LIG 1 0.742 -1.297 0.384 0.00 0.00 +0.128 A ATOM 3 C LIG 1 0.161 -2.514 0.064 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.838 -3.640 -0.195 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 2.153 -3.475 -0.082 0.00 0.00 +0.203 A ATOM 6 N LIG 1 2.822 -2.340 0.224 0.00 0.00 -0.208 NA ATOM 7 N LIG 1 -1.194 -2.440 0.045 0.00 0.00 -0.206 NA ATOM 8 C LIG 1 2.136 -1.201 0.452 0.00 0.00 +0.149 A ATOM 9 C LIG 1 -1.509 -1.206 0.405 0.00 0.00 +0.162 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.009 -4.656 -0.330 0.00 0.00 +0.220 A ATOM 11 N LIG 1 4.342 -4.527 -0.230 0.00 0.00 -0.269 N ATOM 12 H LIG 1 4.853 -3.693 0.007 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 4.873 -5.725 -0.499 0.00 0.00 +0.440 A ATOM 14 O LIG 1 6.063 -5.995 -0.505 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 3.852 -6.601 -0.770 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 2.635 -5.853 -0.648 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 9 17 ATOM 17 C LIG 1 -2.904 -0.752 0.562 0.00 0.00 +0.106 A ATOM 18 N LIG 1 -3.113 0.402 1.235 0.00 0.00 -0.252 NA ATOM 19 C LIG 1 -4.394 0.802 1.392 0.00 0.00 +0.112 A ATOM 20 C LIG 1 -5.489 0.105 0.909 0.00 0.00 +0.023 A ATOM 21 C LIG 1 -5.274 -1.089 0.218 0.00 0.00 -0.041 A ATOM 22 C LIG 1 -3.952 -1.518 0.051 0.00 0.00 +0.035 A BRANCH 21 23 ATOM 23 C LIG 1 -6.417 -1.919 -0.336 0.00 0.00 +0.013 C ATOM 24 C LIG 1 -7.317 -2.448 0.783 0.00 0.00 +0.012 C ATOM 25 C LIG 1 -7.233 -1.136 -1.368 0.00 0.00 +0.012 C ENDBRANCH 21 23 ENDBRANCH 9 17 BRANCH 8 26 ATOM 26 N LIG 1 2.816 -0.033 0.743 0.00 0.00 -0.324 N ATOM 27 H LIG 1 2.373 0.785 0.350 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 4.279 0.079 0.735 0.00 0.00 +0.072 C ATOM 29 C LIG 1 4.862 -0.141 -0.659 0.00 0.00 +0.028 C BRANCH 28 30 ATOM 30 C LIG 1 4.965 -0.807 1.774 0.00 0.00 +0.009 C ATOM 31 C LIG 1 4.581 -0.558 3.260 0.00 0.00 +0.005 C ATOM 32 C LIG 1 6.053 -0.849 3.615 0.00 0.00 +0.001 C ATOM 33 C LIG 1 6.411 -0.403 2.183 0.00 0.00 +0.005 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 8 26 BRANCH 1 34 ATOM 34 C LIG 1 -0.292 0.947 0.953 0.00 0.00 +0.128 C BRANCH 34 38 ATOM 35 C LIG 1 -0.617 4.089 -2.084 0.00 0.00 -0.074 C ATOM 36 C LIG 1 -1.243 4.322 -0.729 0.00 0.00 +0.031 C ATOM 37 C LIG 1 -0.746 3.355 0.350 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -0.684 1.916 -0.180 0.00 0.00 +0.013 C ATOM 39 C LIG 1 0.272 1.846 -1.384 0.00 0.00 +0.032 C ATOM 40 C LIG 1 0.081 2.972 -2.358 0.00 0.00 -0.027 C BRANCH 35 42 ATOM 41 C LIG 1 -2.229 5.300 -3.602 0.00 0.00 +0.008 C ATOM 42 C LIG 1 -0.793 5.184 -3.111 0.00 0.00 +0.027 C ENDBRANCH 35 42 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 9