REMARK Name = BDB008684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.659 -0.742 -1.802 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.406 -1.003 -1.253 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.550 -1.659 -2.005 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.715 -1.805 -1.318 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 1.521 -1.255 -0.129 0.00 0.00 +0.162 A ATOM 6 N LIG 1 0.361 -2.101 -3.255 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -0.873 -1.847 -3.707 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.208 -0.803 -0.031 0.00 0.00 -0.314 N ATOM 9 N LIG 1 -1.867 -1.206 -3.050 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.567 -1.164 0.902 0.00 0.00 +0.107 A ATOM 11 N LIG 1 2.365 -0.272 1.898 0.00 0.00 -0.252 NA ATOM 12 C LIG 1 3.334 -0.159 2.829 0.00 0.00 +0.112 A ATOM 13 C LIG 1 4.507 -0.895 2.817 0.00 0.00 +0.028 A ATOM 14 C LIG 1 4.721 -1.813 1.784 0.00 0.00 -0.014 A ATOM 15 C LIG 1 3.722 -1.936 0.810 0.00 0.00 +0.040 A BRANCH 14 16 ATOM 16 C LIG 1 5.952 -2.618 1.721 0.00 0.00 -0.018 A ATOM 17 C LIG 1 5.898 -4.013 1.559 0.00 0.00 +0.008 A ATOM 18 C LIG 1 7.066 -4.779 1.501 0.00 0.00 +0.001 A ATOM 19 C LIG 1 8.310 -4.163 1.602 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.387 -2.782 1.761 0.00 0.00 +0.001 A ATOM 21 C LIG 1 7.219 -2.017 1.820 0.00 0.00 +0.008 A ENDBRANCH 14 16 ENDBRANCH 5 10 BRANCH 1 22 ATOM 22 N LIG 1 -2.662 -0.051 -1.130 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -2.291 0.683 -0.537 0.00 0.00 +0.148 HD BRANCH 22 25 ATOM 24 C LIG 1 -3.481 1.669 -2.674 0.00 0.00 +0.028 C ATOM 25 C LIG 1 -3.828 0.390 -1.910 0.00 0.00 +0.072 C BRANCH 25 26 ATOM 26 C LIG 1 -5.009 0.575 -0.945 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -5.045 1.743 0.081 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -6.581 1.734 -0.077 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -6.366 1.122 -1.476 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 7 30 ATOM 30 C LIG 1 -1.171 -2.326 -5.103 0.00 0.00 +0.375 C ATOM 31 O LIG 1 -0.421 -2.935 -5.848 0.00 0.00 -0.242 OA BRANCH 30 32 ATOM 32 O LIG 1 -2.421 -2.017 -5.524 0.00 0.00 -0.475 OA ATOM 33 H LIG 1 -2.459 -2.390 -6.428 0.00 0.00 +0.296 HD ENDBRANCH 30 32 ENDBRANCH 7 30 BRANCH 8 34 ATOM 34 C LIG 1 -0.467 -0.361 1.185 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 -0.644 1.139 1.293 0.00 0.00 -0.028 A ATOM 36 C LIG 1 -1.729 1.634 2.034 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -1.940 3.009 2.170 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -1.064 3.925 1.575 0.00 0.00 +0.055 A ATOM 39 C LIG 1 0.039 3.436 0.863 0.00 0.00 +0.013 A ATOM 40 C LIG 1 0.248 2.060 0.728 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 -1.278 5.410 1.740 0.00 0.00 +0.417 C ATOM 42 F LIG 1 -2.596 5.751 1.813 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -0.704 5.893 2.875 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -0.762 6.144 0.716 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 10