REMARK Name = BDB041672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.605 0.502 -0.856 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.280 0.117 0.476 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -1.727 1.347 1.305 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -1.680 1.289 2.538 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.333 2.431 0.633 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.144 2.495 -0.758 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.653 3.390 -1.700 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.917 3.348 -2.849 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.169 2.253 -2.729 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.283 1.675 -1.457 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.204 0.155 -0.971 0.00 0.00 -0.030 A ATOM 12 C LIG 1 1.829 -0.088 -1.113 0.00 0.00 +0.009 A ATOM 13 C LIG 1 0.870 0.854 -0.692 0.00 0.00 -0.037 A ATOM 14 C LIG 1 1.325 2.042 -0.091 0.00 0.00 +0.004 A ATOM 15 C LIG 1 2.691 2.290 0.059 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.624 1.354 -0.379 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 4.220 -0.871 -1.406 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 5.806 -1.348 0.421 0.00 0.00 +0.218 C ATOM 19 N LIG 1 4.663 -1.664 -0.281 0.00 0.00 -0.311 N ATOM 20 H LIG 1 3.999 -2.313 0.120 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 6.565 -0.438 0.094 0.00 0.00 -0.275 OA BRANCH 18 22 ATOM 22 C LIG 1 6.010 -2.207 1.667 0.00 0.00 +0.137 C BRANCH 22 24 ATOM 23 C LIG 1 7.894 -1.660 3.232 0.00 0.00 +0.020 C ATOM 24 C LIG 1 7.457 -2.213 2.086 0.00 0.00 +0.038 C BRANCH 24 25 ATOM 25 C LIG 1 8.376 -2.896 1.135 0.00 0.00 +0.335 C ATOM 26 O LIG 1 7.985 -3.699 0.296 0.00 0.00 -0.245 OA BRANCH 25 27 ATOM 27 O LIG 1 9.662 -2.499 1.323 0.00 0.00 -0.465 OA ATOM 28 C LIG 1 10.586 -3.070 0.397 0.00 0.00 +0.280 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 29 ATOM 29 C LIG 1 -3.828 4.189 -1.677 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -4.936 3.822 -0.906 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -6.082 4.620 -0.906 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -6.131 5.775 -1.687 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.045 6.123 -2.486 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -3.900 5.327 -2.493 0.00 0.00 +0.028 A ENDBRANCH 7 29 BRANCH 2 35 ATOM 35 N LIG 1 -2.465 -0.746 0.314 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -3.276 -0.516 0.878 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -2.328 -2.045 -0.125 0.00 0.00 +0.245 C ATOM 38 O LIG 1 -1.258 -2.516 -0.496 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -3.556 -2.891 -0.092 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -3.402 -4.283 0.006 0.00 0.00 +0.025 A ATOM 41 C LIG 1 -4.525 -5.126 0.050 0.00 0.00 +0.056 A ATOM 42 C LIG 1 -5.805 -4.553 -0.004 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -5.962 -3.170 -0.123 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -4.840 -2.339 -0.173 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 -4.373 -6.622 0.195 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -5.226 -7.318 -0.608 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.631 -7.042 1.465 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -3.128 -7.076 -0.104 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 2 35 BRANCH 5 49 ATOM 49 C LIG 1 -2.698 3.595 1.454 0.00 0.00 +0.112 C ATOM 50 C LIG 1 -3.870 3.351 2.395 0.00 0.00 +0.025 C ENDBRANCH 5 49 TORSDOF 12