REMARK Name = BDB044845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.616 2.031 -1.149 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.399 1.285 -0.042 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.596 0.695 -0.367 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.872 0.642 -1.341 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.965 1.284 1.116 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.466 -0.013 0.583 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.775 -1.202 1.294 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.534 -2.474 0.450 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -1.720 -2.248 -0.828 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.319 -3.573 -1.484 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.352 -4.686 -1.291 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.754 -4.130 -1.094 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.842 -3.233 0.145 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.146 0.954 1.609 0.00 0.00 +0.137 C BRANCH 14 15 ATOM 15 O LIG 1 -3.217 1.631 2.456 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -2.311 1.324 2.234 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.006 2.015 0.899 0.00 0.00 +0.064 C BRANCH 17 18 ATOM 18 C LIG 1 -5.960 2.735 1.863 0.00 0.00 +0.117 C BRANCH 18 19 ATOM 19 O LIG 1 -6.909 1.796 2.372 0.00 0.00 -0.392 OA ATOM 20 H LIG 1 -7.518 1.556 1.650 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 -6.702 3.869 1.150 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -7.628 4.634 2.087 0.00 0.00 +0.006 C ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 N LIG 1 0.800 1.710 -0.921 0.00 0.00 -0.302 N ATOM 24 H LIG 1 1.129 2.012 -0.011 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 1.398 0.565 -1.406 0.00 0.00 +0.233 C ATOM 26 O LIG 1 0.883 -0.189 -2.230 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 2.820 0.314 -0.876 0.00 0.00 +0.167 C BRANCH 27 28 ATOM 28 N LIG 1 3.174 -1.112 -1.179 0.00 0.00 -0.168 NA ATOM 29 H LIG 1 2.740 -1.372 -2.074 0.00 0.00 +0.150 HD BRANCH 28 30 ATOM 30 S LIG 1 2.613 -2.245 -0.073 0.00 0.00 +0.098 S ATOM 31 O LIG 1 1.561 -1.647 0.709 0.00 0.00 -0.141 OA ATOM 32 O LIG 1 2.420 -3.466 -0.816 0.00 0.00 -0.141 OA BRANCH 30 33 ATOM 33 N LIG 1 3.961 -2.439 0.895 0.00 0.00 -0.162 NA ATOM 34 C LIG 1 5.178 -3.016 0.261 0.00 0.00 +0.138 C ATOM 35 C LIG 1 6.130 -3.500 1.360 0.00 0.00 +0.177 C ATOM 36 O LIG 1 6.487 -2.431 2.252 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 5.313 -1.894 2.880 0.00 0.00 +0.177 C ATOM 38 C LIG 1 4.317 -1.355 1.844 0.00 0.00 +0.138 C ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.791 1.268 -1.591 0.00 0.00 +0.065 C BRANCH 39 40 ATOM 40 C LIG 1 5.104 1.405 -0.859 0.00 0.00 -0.045 A ATOM 41 C LIG 1 6.217 0.644 -1.239 0.00 0.00 +0.004 A ATOM 42 C LIG 1 7.417 0.745 -0.533 0.00 0.00 +0.000 A ATOM 43 C LIG 1 7.510 1.597 0.566 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.412 2.365 0.950 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.213 2.271 0.242 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 46 ATOM 46 C LIG 1 -1.131 1.890 -2.592 0.00 0.00 +0.058 C BRANCH 46 48 ATOM 47 C LIG 1 0.469 3.653 -3.541 0.00 0.00 +0.004 C ATOM 48 C LIG 1 -0.424 2.664 -3.682 0.00 0.00 -0.032 C ENDBRANCH 46 48 ENDBRANCH 1 46 TORSDOF 19