REMARK Name = BDB039948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.413 0.812 -0.520 0.00 0.00 -0.248 N ATOM 2 C LIG 1 -0.470 -0.258 -0.494 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.295 -1.429 -0.219 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.782 0.275 -0.888 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.986 -0.393 -1.012 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.111 0.344 -1.410 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.983 1.731 -1.665 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.749 2.398 -1.532 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.652 1.638 -1.138 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.233 2.054 -0.910 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.742 2.032 -0.025 0.00 0.00 +0.217 A ATOM 12 N LIG 1 2.425 1.999 -0.310 0.00 0.00 -0.198 NA ATOM 13 C LIG 1 1.788 0.807 -0.220 0.00 0.00 +0.132 A ATOM 14 C LIG 1 2.463 -0.355 0.150 0.00 0.00 +0.048 A ATOM 15 C LIG 1 3.835 -0.308 0.443 0.00 0.00 -0.036 A ATOM 16 C LIG 1 4.481 0.925 0.350 0.00 0.00 +0.071 A BRANCH 15 17 ATOM 17 C LIG 1 4.573 -1.579 0.840 0.00 0.00 +0.023 C ATOM 18 C LIG 1 5.190 -1.430 2.237 0.00 0.00 +0.013 C BRANCH 17 19 ATOM 19 C LIG 1 5.622 -1.951 -0.228 0.00 0.00 +0.084 C BRANCH 19 20 ATOM 20 C LIG 1 6.220 -3.298 0.005 0.00 0.00 +0.134 A ATOM 21 N LIG 1 7.534 -3.544 0.311 0.00 0.00 -0.320 N ATOM 22 C LIG 1 8.595 -2.587 0.470 0.00 0.00 +0.151 C ATOM 23 C LIG 1 7.647 -4.893 0.442 0.00 0.00 +0.224 A ATOM 24 N LIG 1 6.481 -5.453 0.229 0.00 0.00 -0.138 NA ATOM 25 N LIG 1 5.583 -4.450 -0.049 0.00 0.00 -0.135 NA ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 15 17 BRANCH 11 26 ATOM 26 O LIG 1 4.435 3.225 -0.103 0.00 0.00 -0.477 OA BRANCH 26 28 ATOM 27 C LIG 1 4.493 5.570 -0.525 0.00 0.00 +0.048 C ATOM 28 C LIG 1 3.615 4.331 -0.483 0.00 0.00 +0.227 C ENDBRANCH 26 28 ENDBRANCH 11 26 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -2.614 3.873 -1.798 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -2.177 4.558 -0.705 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.716 4.139 -2.786 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.777 4.470 -2.175 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.454 -0.344 -1.553 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.980 -0.814 -0.273 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -7.172 -1.657 -0.452 0.00 0.00 +0.091 C ATOM 36 C LIG 1 -7.831 -1.577 0.904 0.00 0.00 -0.015 C ATOM 37 C LIG 1 -8.299 -2.831 1.611 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -9.308 -1.871 1.054 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -7.189 -0.470 1.692 0.00 0.00 +0.023 C ATOM 40 C LIG 1 -6.386 0.271 0.630 0.00 0.00 +0.085 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 9