REMARK Name = BDB038389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.696 0.708 0.857 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -3.408 0.831 0.318 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -2.361 0.066 0.826 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.571 -0.797 1.834 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -3.799 -0.925 2.392 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -4.870 -0.171 1.928 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -1.063 0.176 0.284 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.034 -0.589 0.686 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.144 -1.489 1.497 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.181 -0.125 -0.109 0.00 0.00 +0.042 A ATOM 11 C LIG 1 0.748 0.887 -0.959 0.00 0.00 -0.018 A ATOM 12 C LIG 1 1.635 1.505 -1.822 0.00 0.00 +0.006 A ATOM 13 C LIG 1 2.969 1.079 -1.814 0.00 0.00 +0.005 A ATOM 14 C LIG 1 3.407 0.043 -0.954 0.00 0.00 -0.033 A ATOM 15 C LIG 1 2.492 -0.563 -0.080 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -0.707 1.129 -0.750 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 4.857 -0.388 -0.950 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 5.553 0.206 0.187 0.00 0.00 -0.309 NA ATOM 19 H LIG 1 5.584 1.216 0.058 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 6.908 -0.321 0.390 0.00 0.00 +0.116 C BRANCH 20 21 ATOM 21 C LIG 1 7.963 0.016 -0.691 0.00 0.00 +0.078 C ATOM 22 C LIG 1 8.090 1.508 -1.000 0.00 0.00 +0.036 C ATOM 23 C LIG 1 9.467 1.652 -1.648 0.00 0.00 +0.003 C ATOM 24 C LIG 1 10.286 0.444 -1.193 0.00 0.00 +0.003 C ATOM 25 C LIG 1 9.384 -0.342 -0.244 0.00 0.00 +0.036 C BRANCH 21 26 ATOM 26 O LIG 1 7.683 -0.686 -1.907 0.00 0.00 -0.387 OA ATOM 27 H LIG 1 7.692 -1.638 -1.705 0.00 0.00 +0.210 HD ENDBRANCH 21 26 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 29 ATOM 28 C LIG 1 -7.020 0.857 -0.175 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -5.830 1.471 0.296 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -5.739 2.879 0.238 0.00 0.00 +0.012 A ATOM 31 C LIG 1 -6.786 3.654 -0.262 0.00 0.00 +0.039 A ATOM 32 C LIG 1 -7.943 3.033 -0.703 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -8.950 3.777 -1.178 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -8.073 1.652 -0.659 0.00 0.00 +0.050 A BRANCH 28 37 ATOM 35 C LIG 1 -5.490 -1.362 -1.816 0.00 0.00 +0.152 C ATOM 36 N LIG 1 -6.542 -1.543 -0.854 0.00 0.00 -0.317 N ATOM 37 C LIG 1 -7.237 -0.590 -0.150 0.00 0.00 +0.164 A ATOM 38 N LIG 1 -8.169 -1.206 0.557 0.00 0.00 -0.129 NA ATOM 39 N LIG 1 -8.055 -2.559 0.350 0.00 0.00 -0.138 NA ATOM 40 C LIG 1 -7.073 -2.746 -0.498 0.00 0.00 +0.225 A ENDBRANCH 28 37 ENDBRANCH 1 29 BRANCH 5 41 ATOM 41 C LIG 1 -3.975 -1.902 3.529 0.00 0.00 +0.038 C ATOM 42 C LIG 1 -3.455 -3.314 3.388 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -4.933 -3.064 3.394 0.00 0.00 +0.010 C ENDBRANCH 5 41 TORSDOF 9