REMARK Name = BDB044212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.186 -0.578 1.468 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.930 -0.076 0.528 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.165 0.070 1.109 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.275 -0.139 2.100 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.716 0.189 -0.656 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.366 0.422 0.351 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.843 -0.835 -0.419 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.065 -0.643 -1.346 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.468 -1.982 -1.996 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.490 -2.444 -3.078 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.254 -1.365 -4.129 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.850 -0.031 -3.505 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.851 0.414 -2.441 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.468 1.022 1.270 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -5.007 -0.006 2.122 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.376 -0.083 2.864 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.017 2.186 2.185 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.147 1.651 3.203 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -2.955 2.377 3.823 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -3.310 3.351 1.482 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -4.113 4.032 0.360 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -3.261 5.119 -0.302 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -5.422 4.639 0.867 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.397 -0.684 0.654 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.272 -0.580 -0.353 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.646 -0.856 1.191 0.00 0.00 +0.234 C ATOM 27 O LIG 1 2.831 -0.943 2.406 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.793 -0.968 0.167 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 5.035 -0.732 0.891 0.00 0.00 -0.269 N ATOM 30 H LIG 1 5.040 -0.827 1.901 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 6.158 -0.257 0.296 0.00 0.00 +0.401 C ATOM 32 O LIG 1 6.260 -0.020 -0.897 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 7.115 -0.091 1.235 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 8.414 0.447 0.881 0.00 0.00 +0.107 C ATOM 35 C LIG 1 9.141 -0.447 -0.130 0.00 0.00 +0.055 C ATOM 36 C LIG 1 8.292 1.892 0.383 0.00 0.00 +0.055 C ATOM 37 C LIG 1 9.208 0.446 2.196 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.811 -2.350 -0.511 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 2.681 -2.558 -1.492 0.00 0.00 -0.045 A ATOM 40 C LIG 1 2.653 -1.843 -2.698 0.00 0.00 +0.004 A ATOM 41 C LIG 1 1.577 -1.983 -3.575 0.00 0.00 +0.000 A ATOM 42 C LIG 1 0.524 -2.839 -3.260 0.00 0.00 +0.000 A ATOM 43 C LIG 1 0.551 -3.567 -2.072 0.00 0.00 +0.000 A ATOM 44 C LIG 1 1.627 -3.433 -1.194 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 -0.187 -1.934 2.091 0.00 0.00 +0.100 C BRANCH 45 47 ATOM 46 C LIG 1 0.160 -1.296 4.766 0.00 0.00 +0.084 C ATOM 47 S LIG 1 -1.170 -1.784 3.633 0.00 0.00 -0.162 S ENDBRANCH 45 47 ENDBRANCH 1 45 TORSDOF 19