REMARK Name = BDB050929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.650 1.228 -1.231 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.629 0.490 -0.291 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.890 1.042 -0.189 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -3.137 1.817 -0.792 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.329 -0.556 0.289 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.946 0.393 0.599 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -5.000 1.429 1.038 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.448 2.596 1.887 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.790 2.105 3.193 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.800 3.144 4.319 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.800 4.568 3.782 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.030 4.845 2.917 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.564 3.604 2.196 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.598 -0.786 -0.197 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 -3.600 -1.629 -0.784 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -2.813 -1.629 -0.202 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.513 -1.643 0.686 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 -5.894 -2.969 0.062 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -6.513 -2.894 -1.167 0.00 0.00 -0.314 N ATOM 20 H LIG 1 -6.679 -1.992 -1.599 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -5.684 -4.036 0.636 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -6.807 -4.095 -1.929 0.00 0.00 +0.125 C BRANCH 22 23 ATOM 23 C LIG 1 -5.543 -4.810 -2.411 0.00 0.00 +0.141 C BRANCH 23 24 ATOM 24 N LIG 1 -5.852 -5.958 -3.236 0.00 0.00 -0.335 N ATOM 25 C LIG 1 -6.087 -7.223 -2.777 0.00 0.00 +0.199 A ATOM 26 N LIG 1 -6.314 -8.056 -3.768 0.00 0.00 -0.244 NA ATOM 27 C LIG 1 -6.207 -7.298 -4.908 0.00 0.00 +0.130 A ATOM 28 C LIG 1 -5.918 -5.988 -4.600 0.00 0.00 +0.107 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 N LIG 1 0.670 0.650 -0.996 0.00 0.00 -0.302 N ATOM 30 H LIG 1 0.727 -0.354 -1.121 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 1.538 1.209 -0.081 0.00 0.00 +0.234 C ATOM 32 O LIG 1 1.372 2.323 0.415 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 2.710 0.295 0.321 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 N LIG 1 3.817 1.147 0.756 0.00 0.00 -0.304 N ATOM 35 H LIG 1 3.577 1.867 1.427 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 4.888 1.384 -0.074 0.00 0.00 +0.214 C ATOM 37 O LIG 1 5.020 0.860 -1.174 0.00 0.00 -0.276 OA BRANCH 36 38 ATOM 38 C LIG 1 5.891 2.358 0.508 0.00 0.00 +0.105 C BRANCH 38 39 ATOM 39 C LIG 1 7.301 2.160 -0.061 0.00 0.00 +0.051 C ATOM 40 C LIG 1 8.091 1.008 0.539 0.00 0.00 -0.017 A ATOM 41 C LIG 1 9.469 1.245 0.630 0.00 0.00 +0.092 A ATOM 42 C LIG 1 10.383 0.324 1.117 0.00 0.00 +0.027 A ATOM 43 C LIG 1 9.892 -0.917 1.510 0.00 0.00 +0.002 A ATOM 44 C LIG 1 8.520 -1.197 1.410 0.00 0.00 +0.000 A ATOM 45 S LIG 1 9.861 2.881 0.154 0.00 0.00 -0.002 S ATOM 46 O LIG 1 10.589 3.511 1.236 0.00 0.00 -0.169 OA ATOM 47 O LIG 1 10.335 2.855 -1.213 0.00 0.00 -0.169 OA ATOM 48 C LIG 1 7.619 -0.242 0.918 0.00 0.00 +0.006 A ATOM 49 C LIG 1 8.152 3.422 0.189 0.00 0.00 +0.180 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 50 ATOM 50 C LIG 1 2.239 -0.643 1.444 0.00 0.00 +0.067 C BRANCH 50 51 ATOM 51 C LIG 1 3.278 -1.670 1.829 0.00 0.00 -0.045 A ATOM 52 C LIG 1 3.490 -2.801 1.029 0.00 0.00 +0.004 A ATOM 53 C LIG 1 4.459 -3.744 1.379 0.00 0.00 +0.000 A ATOM 54 C LIG 1 5.223 -3.565 2.531 0.00 0.00 +0.000 A ATOM 55 C LIG 1 5.021 -2.443 3.333 0.00 0.00 +0.000 A ATOM 56 C LIG 1 4.054 -1.499 2.984 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 33 50 ENDBRANCH 31 33 ENDBRANCH 1 29 BRANCH 1 57 ATOM 57 C LIG 1 -1.077 1.032 -2.693 0.00 0.00 +0.034 C BRANCH 57 59 ATOM 58 C LIG 1 -0.161 3.250 -3.566 0.00 0.00 +0.007 C ATOM 59 C LIG 1 -0.163 1.728 -3.724 0.00 0.00 -0.015 C ATOM 60 C LIG 1 -0.611 1.363 -5.142 0.00 0.00 +0.007 C ENDBRANCH 57 59 ENDBRANCH 1 57 TORSDOF 20