REMARK Name = BDB011725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.164 1.206 -0.248 0.00 0.00 +0.178 C ATOM 2 C LIG 1 -1.545 0.618 -0.007 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -2.350 1.319 0.633 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.922 -0.617 -0.523 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.103 -1.577 -1.258 0.00 0.00 +0.059 A ATOM 6 C LIG 1 0.306 -1.721 -1.217 0.00 0.00 +0.073 A ATOM 7 C LIG 1 0.884 -2.926 -1.687 0.00 0.00 +0.026 A ATOM 8 C LIG 1 0.153 -3.907 -2.345 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.189 -3.696 -2.555 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.285 -0.746 -0.775 0.00 0.00 -0.199 N ATOM 11 C LIG 1 -1.794 -2.555 -2.022 0.00 0.00 +0.025 A ATOM 12 C LIG 1 0.890 0.238 0.249 0.00 0.00 +0.163 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 0.821 3.426 0.391 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -0.154 2.471 0.518 0.00 0.00 -0.301 N ATOM 15 H LIG 1 -1.052 2.726 0.924 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 1.864 3.212 -0.223 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 0.565 4.745 1.167 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -0.741 5.407 0.739 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 2.078 6.411 2.091 0.00 0.00 +0.101 C ATOM 20 N LIG 1 1.680 5.680 0.897 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 2.474 5.127 0.555 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 10 22 ATOM 22 S LIG 1 2.341 -0.150 -2.037 0.00 0.00 +0.075 S ATOM 23 O LIG 1 1.710 1.000 -2.648 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 2.809 -1.242 -2.865 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 C LIG 1 3.778 0.388 -1.137 0.00 0.00 +0.109 A ATOM 26 C LIG 1 4.258 1.689 -1.285 0.00 0.00 +0.032 A ATOM 27 C LIG 1 5.394 2.094 -0.576 0.00 0.00 +0.047 A ATOM 28 C LIG 1 6.053 1.196 0.268 0.00 0.00 +0.120 A ATOM 29 C LIG 1 5.570 -0.111 0.395 0.00 0.00 +0.047 A ATOM 30 C LIG 1 4.436 -0.522 -0.306 0.00 0.00 +0.032 A BRANCH 28 31 ATOM 31 O LIG 1 7.167 1.467 1.014 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 7.718 2.772 0.894 0.00 0.00 +0.277 C ENDBRANCH 28 31 ENDBRANCH 22 25 ENDBRANCH 10 22 BRANCH 4 33 ATOM 33 C LIG 1 -3.358 -0.955 -0.275 0.00 0.00 +0.149 C BRANCH 33 34 ATOM 34 C LIG 1 -3.670 -2.299 0.398 0.00 0.00 -0.019 A ATOM 35 C LIG 1 -4.690 -3.161 -0.147 0.00 0.00 -0.013 A ATOM 36 C LIG 1 -4.905 -4.431 0.450 0.00 0.00 -0.018 A ATOM 37 C LIG 1 -5.864 -5.319 -0.067 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -6.645 -4.977 -1.165 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -6.480 -3.735 -1.755 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -4.168 -4.813 1.571 0.00 0.00 +0.009 A ATOM 41 C LIG 1 -3.242 -3.948 2.141 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -5.525 -2.845 -1.253 0.00 0.00 +0.009 A ATOM 43 C LIG 1 -3.003 -2.683 1.591 0.00 0.00 -0.045 A ATOM 44 C LIG 1 -2.020 -1.802 2.313 0.00 0.00 +0.044 C ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8