REMARK Name = BDB010700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.443 -1.209 -0.471 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.258 -0.490 -0.584 0.00 0.00 -0.318 N ATOM 3 C LIG 1 -0.760 -1.261 -0.049 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -0.102 -2.348 0.497 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.696 -3.318 1.202 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.011 -3.119 1.338 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.742 -2.101 0.824 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -2.143 -1.147 0.090 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.232 -2.309 0.236 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.176 -0.957 -0.900 0.00 0.00 -0.041 A ATOM 11 C LIG 1 3.924 -1.299 -0.374 0.00 0.00 +0.035 A ATOM 12 C LIG 1 2.765 -0.831 -0.992 0.00 0.00 +0.106 A ATOM 13 N LIG 1 2.791 -0.062 -2.105 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 4.006 0.252 -2.604 0.00 0.00 +0.112 A ATOM 15 C LIG 1 5.206 -0.159 -2.045 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 6.620 -0.920 1.165 0.00 0.00 +0.012 C ATOM 17 C LIG 1 6.469 -1.437 -0.268 0.00 0.00 +0.013 C ATOM 18 C LIG 1 6.583 -2.962 -0.312 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -2.745 -4.151 2.155 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -2.271 -5.147 2.677 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -4.067 -3.892 2.295 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -4.391 -4.636 2.842 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.871 -0.113 -0.477 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.528 0.100 -1.407 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -4.340 -0.065 -0.424 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.866 0.083 1.000 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -5.010 -1.169 -1.250 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -6.526 -0.995 -1.565 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -6.619 -2.534 -1.604 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -5.399 -2.557 -0.660 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.111 0.886 -1.032 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 -0.099 1.898 0.116 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -0.467 3.289 -0.442 0.00 0.00 +0.006 C ATOM 34 C LIG 1 0.747 4.206 -0.566 0.00 0.00 +0.012 C ATOM 35 C LIG 1 1.440 4.451 0.788 0.00 0.00 +0.093 C ATOM 36 C LIG 1 1.218 3.291 1.774 0.00 0.00 +0.012 C ATOM 37 C LIG 1 1.132 1.956 1.045 0.00 0.00 +0.006 C BRANCH 35 38 ATOM 38 C LIG 1 1.008 5.771 1.413 0.00 0.00 +0.393 C ATOM 39 F LIG 1 -0.319 5.794 1.663 0.00 0.00 -0.170 F ATOM 40 F LIG 1 1.653 5.989 2.580 0.00 0.00 -0.170 F ATOM 41 F LIG 1 1.290 6.809 0.596 0.00 0.00 -0.170 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10