REMARK Name = BDB010713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.531 1.618 -0.519 0.00 0.00 -0.319 N ATOM 2 C LIG 1 -1.859 1.259 -0.394 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -2.427 2.336 0.271 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -3.720 2.424 0.611 0.00 0.00 -0.200 NA ATOM 5 C LIG 1 -4.425 1.360 0.215 0.00 0.00 +0.242 A ATOM 6 N LIG 1 -3.961 0.273 -0.444 0.00 0.00 -0.205 NA ATOM 7 N LIG 1 -1.512 3.308 0.535 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -2.658 0.173 -0.759 0.00 0.00 +0.149 A ATOM 9 C LIG 1 -0.379 2.894 0.006 0.00 0.00 +0.144 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 0.859 3.673 0.021 0.00 0.00 +0.018 A ATOM 11 C LIG 1 1.456 4.112 -1.169 0.00 0.00 +0.015 A ATOM 12 C LIG 1 2.647 4.851 -1.145 0.00 0.00 -0.050 A ATOM 13 C LIG 1 3.260 5.344 -2.423 0.00 0.00 +0.044 C ATOM 14 C LIG 1 3.217 5.183 0.089 0.00 0.00 +0.003 A ATOM 15 C LIG 1 2.615 4.775 1.279 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.437 4.028 1.245 0.00 0.00 +0.011 A ENDBRANCH 9 10 BRANCH 5 17 ATOM 17 C LIG 1 -5.893 1.384 0.553 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -6.501 2.271 1.130 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -6.558 0.274 0.152 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -7.479 0.444 0.436 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 5 17 BRANCH 8 21 ATOM 21 N LIG 1 -2.183 -0.938 -1.423 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.197 -1.109 -1.315 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.948 -2.159 -1.685 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -4.319 -1.921 -2.314 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -3.043 -3.156 -0.516 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -1.730 -3.508 0.235 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -2.214 -2.638 1.409 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -3.645 -2.780 0.864 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 1 29 ATOM 29 C LIG 1 0.528 0.810 -1.100 0.00 0.00 +0.127 C BRANCH 29 33 ATOM 30 C LIG 1 3.345 -1.768 1.098 0.00 0.00 -0.011 C ATOM 31 C LIG 1 2.480 -0.779 1.895 0.00 0.00 +0.004 C ATOM 32 C LIG 1 1.884 0.311 1.007 0.00 0.00 +0.005 C ATOM 33 C LIG 1 1.074 -0.280 -0.156 0.00 0.00 +0.009 C ATOM 34 C LIG 1 1.937 -1.268 -0.954 0.00 0.00 +0.005 C ATOM 35 C LIG 1 2.538 -2.357 -0.068 0.00 0.00 +0.004 C BRANCH 30 37 ATOM 36 C LIG 1 4.885 -3.797 1.376 0.00 0.00 +0.004 C ATOM 37 C LIG 1 3.891 -2.856 2.041 0.00 0.00 -0.000 C ENDBRANCH 30 37 ENDBRANCH 29 33 ENDBRANCH 1 29 TORSDOF 9