REMARK Name = BDB035289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.963 1.297 0.479 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.687 0.852 0.857 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -1.626 0.855 -0.049 0.00 0.00 +0.141 A ATOM 4 N LIG 1 -1.835 1.321 -1.298 0.00 0.00 -0.234 NA ATOM 5 C LIG 1 -3.048 1.774 -1.695 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -4.127 1.769 -0.822 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.306 0.374 0.317 0.00 0.00 -0.266 N ATOM 8 C LIG 1 0.681 0.251 -0.718 0.00 0.00 +0.281 A ATOM 9 O LIG 1 0.552 0.503 -1.912 0.00 0.00 -0.265 OA ATOM 10 C LIG 1 1.952 -0.261 -0.248 0.00 0.00 +0.113 A ATOM 11 C LIG 1 2.248 -0.605 1.048 0.00 0.00 +0.010 A ATOM 12 C LIG 1 3.574 -1.082 1.086 0.00 0.00 +0.033 A ATOM 13 C LIG 1 4.067 -1.015 -0.206 0.00 0.00 +0.031 A ATOM 14 C LIG 1 1.237 -0.441 2.040 0.00 0.00 -0.018 A ATOM 15 N LIG 1 3.065 -0.508 -1.006 0.00 0.00 -0.353 N ATOM 16 H LIG 1 3.149 -0.325 -1.999 0.00 0.00 +0.166 HD ATOM 17 C LIG 1 0.027 0.013 1.643 0.00 0.00 +0.100 A BRANCH 14 18 ATOM 18 C LIG 1 1.563 -0.829 3.426 0.00 0.00 +0.021 C ATOM 19 C LIG 1 2.613 -0.062 4.194 0.00 0.00 +0.009 C ATOM 20 C LIG 1 1.171 0.069 4.577 0.00 0.00 +0.009 C ENDBRANCH 14 18 BRANCH 13 21 ATOM 21 C LIG 1 5.395 -1.404 -0.767 0.00 0.00 +0.137 C BRANCH 21 22 ATOM 22 N LIG 1 5.884 -0.429 -1.751 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 6.989 -0.977 -2.555 0.00 0.00 +0.088 C ATOM 24 C LIG 1 8.315 -1.125 -1.788 0.00 0.00 +0.000 C ATOM 25 C LIG 1 9.418 -1.643 -2.710 0.00 0.00 +0.009 C ATOM 26 C LIG 1 8.721 0.214 -1.161 0.00 0.00 +0.006 C ATOM 27 C LIG 1 7.577 0.802 -0.340 0.00 0.00 +0.016 C ATOM 28 C LIG 1 6.278 0.855 -1.147 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 13 21 ENDBRANCH 3 7 BRANCH 1 30 ATOM 29 C LIG 1 -5.578 0.094 2.030 0.00 0.00 +0.047 A ATOM 30 C LIG 1 -5.095 1.276 1.425 0.00 0.00 -0.005 A ATOM 31 C LIG 1 -5.741 2.483 1.758 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.812 2.506 2.656 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -7.250 1.323 3.237 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -8.275 1.352 4.097 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -6.642 0.115 2.940 0.00 0.00 +0.052 A BRANCH 29 39 ATOM 36 C LIG 1 -6.683 -1.057 -1.249 0.00 0.00 +0.028 C ATOM 37 C LIG 1 -6.788 -1.874 0.023 0.00 0.00 +0.075 C ATOM 38 N LIG 1 -5.524 -1.950 0.737 0.00 0.00 -0.295 N ATOM 39 C LIG 1 -4.967 -1.218 1.750 0.00 0.00 +0.248 C ATOM 40 O LIG 1 -4.012 -1.585 2.425 0.00 0.00 -0.270 OA ATOM 41 C LIG 1 -5.250 -3.330 0.383 0.00 0.00 +0.110 C ATOM 42 C LIG 1 -6.688 -3.403 -0.136 0.00 0.00 +0.041 C ENDBRANCH 29 39 ENDBRANCH 1 30 BRANCH 5 43 ATOM 43 C LIG 1 -3.200 2.250 -3.119 0.00 0.00 +0.038 C ATOM 44 C LIG 1 -2.209 3.245 -3.678 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -3.623 3.671 -3.419 0.00 0.00 +0.010 C ENDBRANCH 5 43 TORSDOF 7