REMARK Name = BDB043504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.150 -1.073 0.861 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.767 -0.423 0.625 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.320 -1.186 0.970 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.145 -1.990 1.578 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.626 0.719 0.183 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.720 -0.769 0.775 0.00 0.00 +0.108 C BRANCH 6 7 ATOM 7 C LIG 1 -2.611 -2.029 0.682 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.412 -2.890 -0.595 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.571 -3.904 -0.750 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.222 -5.274 -0.182 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.028 -5.898 -0.906 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.069 -4.861 -1.490 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.040 -3.591 -0.647 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.123 0.237 1.907 0.00 0.00 +0.213 C BRANCH 14 15 ATOM 15 C LIG 1 -3.624 0.536 2.071 0.00 0.00 +0.349 C ATOM 16 F LIG 1 -3.778 1.397 3.135 0.00 0.00 -0.192 F ATOM 17 F LIG 1 -4.280 -0.596 2.467 0.00 0.00 -0.192 F BRANCH 15 18 ATOM 18 C LIG 1 -4.246 1.145 0.799 0.00 0.00 +0.285 C ATOM 19 N LIG 1 -5.012 2.279 1.034 0.00 0.00 -0.309 N ATOM 20 H LIG 1 -4.857 2.736 1.929 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -4.128 0.652 -0.322 0.00 0.00 -0.269 OA BRANCH 19 22 ATOM 22 C LIG 1 -5.542 3.066 -0.062 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 C LIG 1 -6.707 3.990 0.346 0.00 0.00 +0.103 C BRANCH 23 24 ATOM 24 N LIG 1 -8.022 3.402 0.639 0.00 0.00 -0.297 NA ATOM 25 C LIG 1 -8.611 2.684 -0.507 0.00 0.00 +0.112 C ATOM 26 C LIG 1 -10.030 2.196 -0.172 0.00 0.00 +0.175 C ATOM 27 O LIG 1 -10.031 1.348 0.986 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 -9.479 2.048 2.111 0.00 0.00 +0.175 C ATOM 29 C LIG 1 -8.044 2.522 1.820 0.00 0.00 +0.112 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 15 18 ENDBRANCH 14 15 BRANCH 14 30 ATOM 30 O LIG 1 -1.416 1.495 1.756 0.00 0.00 -0.383 OA ATOM 31 H LIG 1 -0.675 1.357 1.127 0.00 0.00 +0.210 HD ENDBRANCH 14 30 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 32 ATOM 32 N LIG 1 3.174 -0.194 0.280 0.00 0.00 -0.302 N ATOM 33 H LIG 1 3.266 0.727 0.699 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 3.482 -0.288 -1.060 0.00 0.00 +0.233 C ATOM 35 O LIG 1 3.012 -1.155 -1.798 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 4.479 0.758 -1.592 0.00 0.00 +0.167 C BRANCH 36 37 ATOM 37 N LIG 1 4.969 0.238 -2.912 0.00 0.00 -0.168 NA ATOM 38 H LIG 1 4.260 -0.400 -3.302 0.00 0.00 +0.150 HD BRANCH 37 39 ATOM 39 S LIG 1 6.413 -0.602 -2.840 0.00 0.00 +0.098 S ATOM 40 O LIG 1 6.396 -1.439 -1.666 0.00 0.00 -0.141 OA ATOM 41 O LIG 1 6.692 -1.123 -4.155 0.00 0.00 -0.141 OA BRANCH 39 42 ATOM 42 N LIG 1 7.459 0.692 -2.551 0.00 0.00 -0.162 NA ATOM 43 C LIG 1 8.809 0.254 -2.068 0.00 0.00 +0.138 C ATOM 44 C LIG 1 9.823 1.389 -2.225 0.00 0.00 +0.177 C ATOM 45 O LIG 1 10.028 1.778 -3.590 0.00 0.00 -0.377 OA ATOM 46 C LIG 1 8.882 1.546 -4.423 0.00 0.00 +0.177 C ATOM 47 C LIG 1 7.559 1.693 -3.666 0.00 0.00 +0.138 C ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 36 37 BRANCH 36 48 ATOM 48 C LIG 1 3.816 2.123 -1.820 0.00 0.00 +0.065 C BRANCH 48 49 ATOM 49 C LIG 1 3.772 2.981 -0.575 0.00 0.00 -0.045 A ATOM 50 C LIG 1 2.547 3.325 0.010 0.00 0.00 +0.004 A ATOM 51 C LIG 1 2.507 4.087 1.178 0.00 0.00 +0.000 A ATOM 52 C LIG 1 3.692 4.526 1.765 0.00 0.00 +0.000 A ATOM 53 C LIG 1 4.917 4.209 1.181 0.00 0.00 +0.000 A ATOM 54 C LIG 1 4.957 3.443 0.015 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 36 48 ENDBRANCH 34 36 ENDBRANCH 1 32 BRANCH 1 55 ATOM 55 C LIG 1 2.412 -1.284 2.357 0.00 0.00 +0.087 C BRANCH 55 59 ATOM 56 C LIG 1 0.510 -4.218 3.267 0.00 0.00 +0.156 A ATOM 57 S LIG 1 1.953 -5.030 3.711 0.00 0.00 -0.061 S ATOM 58 C LIG 1 2.857 -3.642 3.284 0.00 0.00 +0.071 A ATOM 59 C LIG 1 2.012 -2.650 2.826 0.00 0.00 +0.053 A ATOM 60 N LIG 1 0.667 -2.999 2.807 0.00 0.00 -0.230 NA BRANCH 56 61 ATOM 61 N LIG 1 -0.686 -4.817 3.377 0.00 0.00 -0.338 N ATOM 62 H LIG 1 -1.453 -4.415 2.852 0.00 0.00 +0.144 HD ATOM 63 H LIG 1 -0.702 -5.829 3.421 0.00 0.00 +0.144 HD ENDBRANCH 56 61 ENDBRANCH 55 59 ENDBRANCH 1 55 TORSDOF 21