REMARK Name = BDB010717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.053 -0.193 -0.938 0.00 0.00 -0.318 N ATOM 2 C LIG 1 -0.677 0.884 -1.551 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -0.486 0.652 -2.901 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.871 1.481 -3.882 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -1.468 2.579 -3.402 0.00 0.00 +0.203 A ATOM 6 N LIG 1 -1.727 2.885 -2.118 0.00 0.00 -0.208 NA ATOM 7 N LIG 1 0.112 -0.544 -3.129 0.00 0.00 -0.206 NA ATOM 8 C LIG 1 -1.356 2.034 -1.139 0.00 0.00 +0.149 A ATOM 9 C LIG 1 0.370 -1.064 -1.938 0.00 0.00 +0.162 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -1.876 3.571 -4.424 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -1.543 3.365 -5.709 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -1.018 2.592 -6.084 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -2.005 4.412 -6.406 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -1.872 4.592 -7.605 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.651 5.258 -5.540 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -2.537 4.667 -4.237 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 9 17 ATOM 17 C LIG 1 0.964 -2.398 -1.770 0.00 0.00 +0.106 A ATOM 18 N LIG 1 1.764 -2.586 -0.700 0.00 0.00 -0.252 NA ATOM 19 C LIG 1 2.333 -3.806 -0.570 0.00 0.00 +0.112 A ATOM 20 C LIG 1 2.123 -4.861 -1.443 0.00 0.00 +0.023 A ATOM 21 C LIG 1 1.287 -4.666 -2.544 0.00 0.00 -0.041 A ATOM 22 C LIG 1 0.713 -3.400 -2.709 0.00 0.00 +0.035 A BRANCH 21 23 ATOM 23 C LIG 1 0.997 -5.771 -3.543 0.00 0.00 +0.013 C ATOM 24 C LIG 1 2.263 -6.195 -4.293 0.00 0.00 +0.012 C ATOM 25 C LIG 1 0.335 -6.976 -2.867 0.00 0.00 +0.012 C ENDBRANCH 21 23 ENDBRANCH 9 17 BRANCH 8 26 ATOM 26 N LIG 1 -1.655 2.328 0.189 0.00 0.00 -0.324 N ATOM 27 H LIG 1 -1.924 1.507 0.712 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.496 3.507 0.459 0.00 0.00 +0.072 C ATOM 29 C LIG 1 -1.602 4.744 0.563 0.00 0.00 +0.028 C BRANCH 28 30 ATOM 30 C LIG 1 -3.323 3.257 1.738 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -2.647 3.259 3.136 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -3.239 4.658 3.385 0.00 0.00 +0.001 C ATOM 33 C LIG 1 -4.253 4.386 2.261 0.00 0.00 +0.005 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 8 26 BRANCH 1 34 ATOM 34 C LIG 1 0.033 -0.393 0.506 0.00 0.00 +0.127 C BRANCH 34 38 ATOM 35 C LIG 1 1.665 -1.079 3.444 0.00 0.00 -0.011 C ATOM 36 C LIG 1 2.666 -1.043 2.276 0.00 0.00 +0.004 C ATOM 37 C LIG 1 2.430 0.109 1.290 0.00 0.00 +0.005 C ATOM 38 C LIG 1 0.979 0.604 1.222 0.00 0.00 +0.009 C ATOM 39 C LIG 1 0.458 0.980 2.630 0.00 0.00 +0.005 C ATOM 40 C LIG 1 1.219 0.339 3.793 0.00 0.00 +0.004 C BRANCH 35 42 ATOM 41 C LIG 1 3.320 -1.204 5.439 0.00 0.00 +0.004 C ATOM 42 C LIG 1 2.197 -1.869 4.654 0.00 0.00 -0.000 C ENDBRANCH 35 42 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 9