REMARK Name = BDB013939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.511 -0.849 0.565 0.00 0.00 +0.160 C ATOM 2 C LIG 1 -1.055 -1.175 0.268 0.00 0.00 +0.240 C ATOM 3 O LIG 1 -0.779 -1.709 -0.819 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.082 -0.876 1.220 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -0.287 -0.268 2.519 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -1.463 -0.339 3.299 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -1.495 0.318 4.562 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -0.412 1.027 5.066 0.00 0.00 +0.000 A ATOM 9 C LIG 1 0.741 1.100 4.315 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.753 -1.075 3.014 0.00 0.00 +0.039 C ATOM 11 C LIG 1 0.796 0.464 3.072 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -2.935 -1.772 1.688 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -4.543 -0.603 -0.847 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -3.281 -1.108 -0.653 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -2.786 -1.602 -1.391 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -5.137 0.013 0.038 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -5.183 -0.937 -2.222 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -4.269 -0.604 -3.401 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -6.501 1.116 -2.608 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -6.528 -0.317 -2.333 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -6.983 -0.445 -1.423 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 1.291 -1.206 0.805 0.00 0.00 +0.153 C BRANCH 22 23 ATOM 23 C LIG 1 2.119 -0.193 0.003 0.00 0.00 +0.020 A ATOM 24 C LIG 1 3.498 -0.520 -0.273 0.00 0.00 -0.009 A ATOM 25 C LIG 1 4.325 0.395 -0.988 0.00 0.00 -0.007 A ATOM 26 C LIG 1 5.692 0.072 -1.247 0.00 0.00 +0.028 A ATOM 27 C LIG 1 6.223 -1.151 -0.811 0.00 0.00 +0.012 A ATOM 28 C LIG 1 5.428 -2.052 -0.123 0.00 0.00 +0.001 A ATOM 29 C LIG 1 3.753 1.612 -1.405 0.00 0.00 +0.013 A ATOM 30 C LIG 1 2.420 1.920 -1.159 0.00 0.00 +0.046 A ATOM 31 C LIG 1 4.096 -1.738 0.139 0.00 0.00 +0.009 A ATOM 32 C LIG 1 1.596 1.020 -0.488 0.00 0.00 +0.125 A BRANCH 26 33 ATOM 33 C LIG 1 6.586 0.979 -1.964 0.00 0.00 +0.180 A ATOM 34 N LIG 1 7.784 1.423 -1.474 0.00 0.00 -0.239 N ATOM 35 H LIG 1 8.232 1.228 -0.589 0.00 0.00 +0.192 HD ATOM 36 N LIG 1 8.372 2.244 -2.353 0.00 0.00 -0.046 NA ATOM 37 N LIG 1 7.534 2.305 -3.378 0.00 0.00 -0.023 NA ATOM 38 N LIG 1 6.422 1.529 -3.151 0.00 0.00 -0.108 NA ENDBRANCH 26 33 BRANCH 32 39 ATOM 39 O LIG 1 0.294 1.362 -0.238 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 -0.419 1.788 -1.400 0.00 0.00 +0.277 C ENDBRANCH 32 39 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 7