REMARK Name = BDB040899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.419 3.379 -0.016 0.00 0.00 +0.068 C ATOM 2 C LIG 1 -2.649 1.931 0.208 0.00 0.00 +0.066 A ATOM 3 C LIG 1 -1.692 0.905 0.358 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.208 0.947 0.377 0.00 0.00 +0.083 C ATOM 5 C LIG 1 0.322 -0.147 1.323 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -0.461 -1.486 1.245 0.00 0.00 +0.242 C ATOM 7 N LIG 1 -1.858 -1.429 1.111 0.00 0.00 -0.257 N ATOM 8 C LIG 1 -2.596 -2.609 1.528 0.00 0.00 +0.140 C ATOM 9 O LIG 1 0.138 -2.559 1.396 0.00 0.00 -0.273 OA ATOM 10 C LIG 1 -2.417 -0.235 0.640 0.00 0.00 +0.135 A ATOM 11 N LIG 1 -3.741 0.099 0.354 0.00 0.00 -0.218 N ATOM 12 N LIG 1 -3.891 1.454 0.342 0.00 0.00 -0.170 NA ENDROOT BRANCH 4 13 ATOM 13 C LIG 1 0.237 0.851 -1.079 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.000 -0.275 -1.889 0.00 0.00 +0.007 A ATOM 15 C LIG 1 0.451 -0.312 -3.210 0.00 0.00 +0.038 A ATOM 16 C LIG 1 1.146 0.770 -3.731 0.00 0.00 +0.123 A ATOM 17 F LIG 1 1.579 0.730 -4.998 0.00 0.00 -0.205 F ATOM 18 C LIG 1 1.403 1.892 -2.955 0.00 0.00 +0.038 A ATOM 19 C LIG 1 0.952 1.932 -1.635 0.00 0.00 +0.007 A ENDBRANCH 4 13 BRANCH 11 20 ATOM 20 C LIG 1 -4.843 -0.710 -0.032 0.00 0.00 +0.067 A ATOM 21 C LIG 1 -6.147 -0.246 0.193 0.00 0.00 +0.028 A ATOM 22 C LIG 1 -7.243 -1.015 -0.203 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -7.043 -2.235 -0.847 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.748 -2.681 -1.112 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -4.649 -1.916 -0.715 0.00 0.00 +0.028 A ENDBRANCH 11 20 BRANCH 5 26 ATOM 26 N LIG 1 1.754 -0.428 1.187 0.00 0.00 -0.299 N ATOM 27 H LIG 1 2.000 -1.369 0.901 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 2.714 0.521 1.436 0.00 0.00 +0.245 C ATOM 29 O LIG 1 2.442 1.679 1.734 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 4.133 0.096 1.290 0.00 0.00 +0.037 A ATOM 31 C LIG 1 5.085 1.072 0.965 0.00 0.00 +0.025 A ATOM 32 C LIG 1 6.440 0.733 0.817 0.00 0.00 +0.056 A ATOM 33 C LIG 1 6.826 -0.604 0.996 0.00 0.00 +0.012 A ATOM 34 C LIG 1 5.884 -1.576 1.336 0.00 0.00 +0.001 A ATOM 35 C LIG 1 4.540 -1.229 1.488 0.00 0.00 +0.013 A BRANCH 32 36 ATOM 36 C LIG 1 7.451 1.786 0.436 0.00 0.00 +0.417 C ATOM 37 F LIG 1 8.726 1.460 0.790 0.00 0.00 -0.166 F ATOM 38 F LIG 1 7.482 2.010 -0.906 0.00 0.00 -0.166 F ATOM 39 F LIG 1 7.205 2.995 1.013 0.00 0.00 -0.166 F ENDBRANCH 32 36 ENDBRANCH 28 30 ENDBRANCH 5 26 TORSDOF 5