REMARK Name = BDB043356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.320 0.741 -1.199 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.987 0.321 -1.912 0.00 0.00 +0.242 C ATOM 3 N LIG 1 -2.179 0.442 -1.244 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.931 0.096 -1.840 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.020 -0.142 -3.053 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.384 0.121 0.172 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.193 -1.409 0.426 0.00 0.00 +0.163 C BRANCH 7 8 ATOM 8 O LIG 1 -2.129 -1.678 1.831 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 -1.444 -1.110 2.223 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.276 -2.314 -0.222 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 O LIG 1 -3.499 -1.953 -1.587 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 -2.717 -2.217 -2.110 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -2.876 -3.798 -0.142 0.00 0.00 +0.037 C BRANCH 13 14 ATOM 14 C LIG 1 -3.860 -4.773 -0.823 0.00 0.00 -0.015 C ATOM 15 C LIG 1 -5.254 -4.731 -0.195 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -3.305 -6.199 -0.756 0.00 0.00 +0.007 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -3.761 0.631 0.646 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -3.903 2.171 0.644 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -3.051 2.831 1.742 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -3.250 4.345 1.784 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.720 4.717 1.944 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.578 4.070 0.864 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -5.383 2.556 0.822 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 O LIG 1 1.436 0.308 -1.974 0.00 0.00 -0.355 OA BRANCH 24 25 ATOM 25 C LIG 1 2.491 -0.318 -1.237 0.00 0.00 +0.209 C BRANCH 25 26 ATOM 26 C LIG 1 3.352 0.704 -0.449 0.00 0.00 +0.245 C ATOM 27 N LIG 1 3.730 0.393 0.856 0.00 0.00 -0.299 N ATOM 28 C LIG 1 3.219 -0.753 1.608 0.00 0.00 +0.110 C ATOM 29 C LIG 1 3.792 -0.850 3.017 0.00 0.00 +0.050 C ATOM 30 C LIG 1 5.307 -0.685 2.974 0.00 0.00 +0.118 C ATOM 31 C LIG 1 5.739 0.614 2.286 0.00 0.00 +0.050 C ATOM 32 C LIG 1 4.588 1.328 1.581 0.00 0.00 +0.110 C ATOM 33 O LIG 1 3.691 1.768 -0.977 0.00 0.00 -0.273 OA BRANCH 30 34 ATOM 34 O LIG 1 5.828 -0.742 4.300 0.00 0.00 -0.392 OA ATOM 35 H LIG 1 5.582 0.074 4.767 0.00 0.00 +0.210 HD ENDBRANCH 30 34 ENDBRANCH 25 26 BRANCH 25 36 ATOM 36 C LIG 1 3.393 -1.013 -2.276 0.00 0.00 +0.076 C BRANCH 36 37 ATOM 37 C LIG 1 4.334 -2.029 -1.675 0.00 0.00 -0.044 A ATOM 38 C LIG 1 5.645 -1.668 -1.334 0.00 0.00 +0.004 A ATOM 39 C LIG 1 6.503 -2.600 -0.749 0.00 0.00 +0.000 A ATOM 40 C LIG 1 6.057 -3.897 -0.498 0.00 0.00 +0.000 A ATOM 41 C LIG 1 4.757 -4.266 -0.836 0.00 0.00 +0.000 A ATOM 42 C LIG 1 3.898 -3.337 -1.426 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 25 36 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 1 43 ATOM 43 C LIG 1 0.360 2.260 -0.982 0.00 0.00 +0.041 C BRANCH 43 44 ATOM 44 C LIG 1 0.500 3.061 -2.281 0.00 0.00 +0.003 C BRANCH 44 46 ATOM 45 C LIG 1 0.820 5.359 -3.271 0.00 0.00 +0.004 C ATOM 46 C LIG 1 0.684 4.550 -1.989 0.00 0.00 -0.003 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 19