REMARK Name = BDB037398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.967 -0.268 0.105 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.659 0.214 -0.178 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.714 -0.357 -0.001 0.00 0.00 +0.083 C ATOM 4 C LIG 1 1.713 0.330 -0.953 0.00 0.00 +0.172 C ATOM 5 C LIG 1 1.476 1.854 -1.084 0.00 0.00 +0.242 C ATOM 6 N LIG 1 0.155 2.294 -1.236 0.00 0.00 -0.254 N ATOM 7 O LIG 1 2.438 2.628 -1.165 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.851 1.485 -0.693 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -2.199 1.773 -0.480 0.00 0.00 -0.218 N ATOM 10 N LIG 1 -2.896 0.624 -0.284 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.630 -1.861 -0.210 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.251 -2.430 -1.442 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.199 -3.816 -1.602 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.527 -4.643 -0.536 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.476 -5.972 -0.691 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.909 -4.110 0.688 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.966 -2.725 0.851 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -2.861 3.008 -0.231 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.246 3.096 -0.437 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.919 4.288 -0.164 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.221 5.386 0.336 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.851 5.292 0.578 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.170 4.103 0.305 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 3.113 0.143 -0.532 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.583 0.992 -0.233 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.899 -0.836 -1.101 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.474 -1.666 -1.895 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 5.344 -0.820 -0.736 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.802 -0.259 0.464 0.00 0.00 +0.025 A ATOM 30 C LIG 1 7.174 -0.263 0.776 0.00 0.00 +0.056 A ATOM 31 C LIG 1 8.075 -0.856 -0.121 0.00 0.00 +0.012 A ATOM 32 C LIG 1 7.620 -1.428 -1.309 0.00 0.00 +0.001 A ATOM 33 C LIG 1 6.258 -1.413 -1.614 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.663 0.320 2.080 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.676 -0.598 3.084 0.00 0.00 -0.166 F ATOM 36 F LIG 1 6.886 1.349 2.524 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.928 0.816 2.005 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -0.049 3.534 -1.987 0.00 0.00 +0.112 C ATOM 39 C LIG 1 0.382 3.402 -3.446 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 -2.396 -1.571 0.720 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 -4.282 -2.381 2.064 0.00 0.00 +0.242 C ATOM 42 N LIG 1 -3.713 -1.409 1.292 0.00 0.00 -0.306 N ATOM 43 H LIG 1 -4.291 -0.692 0.866 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 -3.702 -3.398 2.424 0.00 0.00 -0.270 OA BRANCH 41 46 ATOM 45 C LIG 1 -6.107 -0.919 2.822 0.00 0.00 +0.020 C ATOM 46 C LIG 1 -5.710 -2.136 2.412 0.00 0.00 +0.032 C BRANCH 46 47 ATOM 47 C LIG 1 -6.603 -3.334 2.382 0.00 0.00 +0.195 C BRANCH 47 48 ATOM 48 O LIG 1 -7.188 -3.436 1.089 0.00 0.00 -0.390 OA ATOM 49 H LIG 1 -7.599 -4.315 1.040 0.00 0.00 +0.210 HD ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11