REMARK Name = BDB037364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.780 -0.602 0.808 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.559 -0.759 0.386 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.544 0.209 -0.166 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -2.750 -0.561 -0.751 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -3.188 -1.752 0.142 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -2.179 -2.592 0.653 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -4.391 -1.973 0.326 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.874 -2.076 0.656 0.00 0.00 +0.135 A ATOM 9 N LIG 1 0.334 -2.693 0.973 0.00 0.00 -0.218 N ATOM 10 N LIG 1 1.281 -1.758 1.273 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.874 1.198 0.948 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.697 2.573 0.694 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.013 3.530 1.661 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.513 3.121 2.889 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -2.817 4.037 3.818 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.704 1.774 3.166 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.390 0.815 2.199 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 0.727 -4.056 0.866 0.00 0.00 +0.067 A ATOM 19 C LIG 1 0.062 -4.934 -0.000 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.489 -6.260 -0.113 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.586 -6.708 0.622 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.271 -5.830 1.460 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.852 -4.504 1.576 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -3.919 0.286 -1.004 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.793 -0.028 -0.594 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.903 1.275 -1.956 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -2.933 1.479 -2.680 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.139 2.096 -2.090 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.049 2.253 -1.035 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.199 3.047 -1.196 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.407 3.703 -2.419 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.494 3.563 -3.464 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.362 2.763 -3.300 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -8.175 3.226 -0.059 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -8.189 2.170 0.801 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -7.897 4.321 0.698 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -9.461 3.377 -0.482 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -2.619 -3.702 1.509 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -2.941 -3.245 2.926 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 1.610 0.643 0.825 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 3.262 1.144 -0.928 0.00 0.00 +0.241 C ATOM 42 N LIG 1 2.847 0.380 0.127 0.00 0.00 -0.306 N ATOM 43 H LIG 1 3.315 -0.484 0.373 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 2.645 2.110 -1.359 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 4.620 0.705 -2.869 0.00 0.00 +0.019 C ATOM 46 C LIG 1 4.555 0.709 -1.528 0.00 0.00 +0.021 C BRANCH 46 47 ATOM 47 C LIG 1 5.694 0.402 -0.589 0.00 0.00 +0.124 C BRANCH 47 48 ATOM 48 N LIG 1 7.031 0.745 -1.099 0.00 0.00 -0.292 NA ATOM 49 C LIG 1 8.111 0.232 -0.222 0.00 0.00 +0.160 C ATOM 50 C LIG 1 9.203 1.304 -0.224 0.00 0.00 +0.262 C ATOM 51 F LIG 1 10.424 0.805 -0.504 0.00 0.00 -0.204 F ATOM 52 F LIG 1 9.272 1.894 0.997 0.00 0.00 -0.204 F ATOM 53 C LIG 1 8.763 2.314 -1.255 0.00 0.00 +0.092 C ATOM 54 C LIG 1 7.251 2.200 -1.175 0.00 0.00 +0.091 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11