REMARK Name = BDB037846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.161 1.923 1.984 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.946 1.537 1.212 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.898 0.600 0.200 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.248 0.250 -0.051 0.00 0.00 +0.091 A ATOM 5 N LIG 1 -3.074 0.986 0.709 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 0.384 0.092 -0.360 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.531 1.040 0.053 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.281 1.919 1.304 0.00 0.00 -0.218 N ATOM 9 C LIG 1 1.423 1.485 1.532 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.432 1.510 2.247 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.538 -1.356 0.088 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.467 -1.770 1.431 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.637 -3.114 1.774 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.891 -4.052 0.782 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.056 -5.339 1.113 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.983 -3.671 -0.550 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.809 -2.330 -0.895 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -2.863 3.139 1.750 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -2.105 4.312 1.861 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -2.714 5.503 2.266 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.079 5.537 2.542 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.846 4.381 2.402 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.244 3.189 1.997 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.866 0.495 -0.193 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.500 0.477 0.603 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.346 0.330 -1.470 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.692 0.590 -2.472 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.742 -0.160 -1.584 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.537 0.323 -2.633 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.865 -0.108 -2.773 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.376 -1.041 -1.852 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.577 -1.538 -0.822 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.259 -1.099 -0.683 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.754 0.451 -3.859 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.519 -0.503 -4.461 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.625 1.378 -3.373 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.068 1.069 -4.861 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 0.009 1.137 4.338 0.00 0.00 +0.025 C ATOM 39 C LIG 1 0.066 2.331 3.391 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.770 -0.829 -0.972 0.00 0.00 +0.139 C BRANCH 40 41 ATOM 41 N LIG 1 -3.820 -0.330 -1.865 0.00 0.00 -0.290 N ATOM 42 H LIG 1 -4.508 -1.043 -2.083 0.00 0.00 +0.151 HD ATOM 43 C LIG 1 -3.625 0.466 -2.936 0.00 0.00 +0.298 C ATOM 44 O LIG 1 -4.310 0.379 -3.946 0.00 0.00 -0.253 OA ATOM 45 N LIG 1 -2.632 1.373 -2.851 0.00 0.00 -0.313 N ATOM 46 H LIG 1 -2.637 1.992 -3.652 0.00 0.00 +0.146 HD ATOM 47 H LIG 1 -2.627 1.876 -1.973 0.00 0.00 +0.146 HD ENDBRANCH 40 41 BRANCH 40 48 ATOM 48 C LIG 1 -3.312 -2.033 -0.147 0.00 0.00 +0.112 C BRANCH 48 49 ATOM 49 N LIG 1 -3.951 -3.090 -0.973 0.00 0.00 -0.306 NA ATOM 50 C LIG 1 -4.702 -4.009 -0.111 0.00 0.00 +0.104 C ATOM 51 C LIG 1 -2.960 -3.840 -1.749 0.00 0.00 +0.104 C ENDBRANCH 48 49 ENDBRANCH 40 48 ENDBRANCH 4 40 TORSDOF 10