REMARK Name = BDB041694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.336 1.313 0.642 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.472 2.142 -0.086 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.732 1.730 -1.173 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -1.318 2.921 -1.792 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -1.663 4.000 -1.090 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.646 0.305 -1.589 0.00 0.00 +0.086 C ATOM 7 C LIG 1 -2.031 -0.604 -0.399 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.211 3.504 0.057 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.243 -0.077 0.425 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.015 -0.870 0.980 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.215 0.057 -2.046 0.00 0.00 -0.001 A ATOM 12 C LIG 1 0.010 -0.559 -3.280 0.00 0.00 +0.127 A ATOM 13 F LIG 1 -1.024 -0.902 -4.060 0.00 0.00 -0.205 F ATOM 14 C LIG 1 1.296 -0.836 -3.728 0.00 0.00 +0.040 A ATOM 15 C LIG 1 2.399 -0.499 -2.940 0.00 0.00 +0.026 A ATOM 16 C LIG 1 2.218 0.112 -1.699 0.00 0.00 +0.034 A ATOM 17 C LIG 1 0.911 0.377 -1.257 0.00 0.00 +0.030 A BRANCH 16 18 ATOM 18 N LIG 1 3.275 0.496 -0.846 0.00 0.00 -0.282 N ATOM 19 H LIG 1 3.000 0.962 0.008 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 4.627 0.323 -1.062 0.00 0.00 +0.241 C ATOM 21 O LIG 1 5.160 -0.221 -2.019 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 5.442 0.892 0.052 0.00 0.00 +0.064 C ATOM 23 C LIG 1 6.783 0.810 0.024 0.00 0.00 -0.007 C BRANCH 23 24 ATOM 24 C LIG 1 7.681 1.369 1.089 0.00 0.00 +0.111 C BRANCH 24 25 ATOM 25 N LIG 1 8.513 0.396 1.800 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 9.511 -0.241 0.945 0.00 0.00 +0.104 C ATOM 27 C LIG 1 7.731 -0.597 2.531 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 22 ENDBRANCH 16 18 ENDBRANCH 6 11 BRANCH 8 28 ATOM 28 C LIG 1 -2.256 4.334 1.214 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -2.240 5.728 1.059 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -2.253 6.559 2.180 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -2.263 6.007 3.460 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.248 4.622 3.622 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -2.236 3.784 2.503 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 -2.233 -2.016 -0.753 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -1.807 -2.711 -0.157 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -3.176 -2.404 -1.680 0.00 0.00 +0.245 C ATOM 37 O LIG 1 -3.811 -1.621 -2.375 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.395 -3.865 -1.821 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -3.402 -4.718 -0.710 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -3.619 -6.098 -0.876 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -3.829 -6.603 -2.170 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -3.840 -5.748 -3.273 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -3.630 -4.381 -3.099 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -3.616 -7.010 0.326 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -4.455 -6.582 1.310 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -2.383 -7.097 0.899 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -3.989 -8.289 0.045 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -5.750 1.788 0.334 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -4.563 1.792 1.290 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 10