REMARK Name = BDB033856 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.178 -0.070 -1.950 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.095 -0.553 -2.120 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.238 -1.539 -2.309 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.379 1.048 -1.460 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.264 0.126 -1.555 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.066 -0.960 -0.816 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -3.865 -0.514 0.210 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -4.010 0.488 0.338 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -2.987 -2.147 -1.146 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.786 -1.414 0.887 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -4.874 -1.151 2.395 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -3.894 -0.405 3.075 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.981 -0.184 4.452 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -5.033 -0.734 5.168 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -5.130 -0.508 6.485 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -5.989 -1.515 4.538 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -5.905 -1.731 3.160 0.00 0.00 +0.008 A ENDBRANCH 10 11 BRANCH 10 18 ATOM 18 C LIG 1 -6.125 -1.359 0.148 0.00 0.00 -0.023 A ATOM 19 C LIG 1 -7.041 -0.312 0.353 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -8.253 -0.282 -0.341 0.00 0.00 +0.038 A ATOM 21 C LIG 1 -8.546 -1.289 -1.251 0.00 0.00 +0.123 A ATOM 22 F LIG 1 -9.711 -1.261 -1.913 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.650 -2.324 -1.488 0.00 0.00 +0.038 A ATOM 24 C LIG 1 -6.439 -2.355 -0.795 0.00 0.00 +0.008 A ENDBRANCH 10 18 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 25 ATOM 25 C LIG 1 -3.079 0.758 -2.692 0.00 0.00 +0.032 C BRANCH 25 26 ATOM 26 C LIG 1 -4.136 1.763 -2.233 0.00 0.00 +0.004 C BRANCH 26 27 ATOM 27 C LIG 1 -3.535 3.056 -1.667 0.00 0.00 +0.015 C BRANCH 27 28 ATOM 28 C LIG 1 -4.319 3.588 -0.460 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 N LIG 1 -4.176 2.726 0.737 0.00 0.00 -0.308 NA ATOM 30 C LIG 1 -5.250 3.049 1.691 0.00 0.00 +0.104 C ATOM 31 C LIG 1 -2.881 2.983 1.399 0.00 0.00 +0.104 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 5 25 ENDBRANCH 2 5 BRANCH 1 32 ATOM 32 C LIG 1 1.346 -0.923 -2.529 0.00 0.00 +0.162 C BRANCH 32 33 ATOM 33 C LIG 1 1.227 -2.462 -2.460 0.00 0.00 +0.018 C ATOM 34 C LIG 1 2.561 -3.183 -2.720 0.00 0.00 +0.006 C ATOM 35 C LIG 1 2.146 -4.577 -3.149 0.00 0.00 +0.000 C ATOM 36 C LIG 1 0.979 -4.314 -4.082 0.00 0.00 +0.000 C ATOM 37 C LIG 1 0.279 -3.079 -3.513 0.00 0.00 +0.006 C ENDBRANCH 32 33 BRANCH 32 39 ATOM 38 C LIG 1 2.880 -0.654 -0.583 0.00 0.00 +0.234 C ATOM 39 N LIG 1 2.580 -0.408 -1.912 0.00 0.00 -0.302 N ATOM 40 H LIG 1 2.855 0.511 -2.236 0.00 0.00 +0.150 HD ATOM 41 O LIG 1 2.228 -1.413 0.132 0.00 0.00 -0.274 OA BRANCH 38 42 ATOM 42 C LIG 1 4.174 0.026 -0.093 0.00 0.00 +0.163 C BRANCH 42 44 ATOM 43 C LIG 1 3.745 1.291 1.978 0.00 0.00 +0.213 C ATOM 44 N LIG 1 4.101 0.105 1.364 0.00 0.00 -0.304 N ATOM 45 H LIG 1 3.828 -0.748 1.836 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 3.705 2.364 1.387 0.00 0.00 -0.276 OA BRANCH 43 48 ATOM 47 C LIG 1 2.891 2.404 4.069 0.00 0.00 +0.013 C ATOM 48 C LIG 1 3.457 1.132 3.460 0.00 0.00 +0.092 C ENDBRANCH 43 48 ENDBRANCH 42 44 BRANCH 42 49 ATOM 49 C LIG 1 5.365 -0.820 -0.575 0.00 0.00 +0.067 C BRANCH 49 50 ATOM 50 C LIG 1 6.762 -0.337 -0.245 0.00 0.00 -0.045 A ATOM 51 C LIG 1 7.055 0.983 0.127 0.00 0.00 +0.012 A ATOM 52 C LIG 1 8.374 1.392 0.395 0.00 0.00 -0.018 A ATOM 53 C LIG 1 9.431 0.464 0.270 0.00 0.00 -0.018 A ATOM 54 C LIG 1 10.748 0.878 0.531 0.00 0.00 +0.008 A ATOM 55 C LIG 1 11.018 2.194 0.911 0.00 0.00 +0.001 A ATOM 56 C LIG 1 9.977 3.107 1.042 0.00 0.00 +0.001 A ATOM 57 C LIG 1 9.140 -0.852 -0.114 0.00 0.00 +0.009 A ATOM 58 C LIG 1 8.663 2.709 0.786 0.00 0.00 +0.008 A ATOM 59 C LIG 1 7.824 -1.245 -0.369 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 42 49 ENDBRANCH 38 42 ENDBRANCH 32 39 ENDBRANCH 1 32 TORSDOF 18