REMARK Name = BDB000898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.924 -1.008 -0.755 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.589 -1.609 0.312 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.848 -2.051 1.410 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.476 -1.844 1.501 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.186 -1.177 0.460 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.573 -0.988 0.641 0.00 0.00 +0.134 A ATOM 7 N LIG 1 2.216 -1.461 1.724 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.477 -2.086 2.643 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.157 -2.292 2.587 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.555 -0.766 -0.675 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -2.977 -1.644 -2.704 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -2.571 -0.553 -1.873 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.315 -0.299 -0.357 0.00 0.00 -0.296 N ATOM 14 H LIG 1 1.804 0.530 -0.642 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 3.654 -0.296 -0.556 0.00 0.00 +0.070 A ATOM 16 C LIG 1 4.581 -1.223 -0.150 0.00 0.00 +0.132 A ATOM 17 N LIG 1 5.787 -0.780 -0.607 0.00 0.00 -0.261 N ATOM 18 N LIG 1 5.705 0.373 -1.314 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 4.397 0.656 -1.284 0.00 0.00 +0.157 A BRANCH 17 20 ATOM 20 C LIG 1 7.077 -1.422 -0.430 0.00 0.00 +0.239 C BRANCH 20 21 ATOM 21 C LIG 1 8.012 -0.631 0.464 0.00 0.00 +0.239 C ATOM 22 N LIG 1 8.090 0.716 0.153 0.00 0.00 -0.284 N ATOM 23 H LIG 1 7.422 1.040 -0.553 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 8.672 -1.210 1.327 0.00 0.00 -0.273 OA BRANCH 22 25 ATOM 25 C LIG 1 8.902 1.703 0.743 0.00 0.00 +0.036 A ATOM 26 C LIG 1 8.735 3.017 0.292 0.00 0.00 +0.061 A ATOM 27 C LIG 1 9.506 4.042 0.831 0.00 0.00 +0.125 A ATOM 28 F LIG 1 9.331 5.296 0.394 0.00 0.00 -0.205 F ATOM 29 C LIG 1 10.452 3.789 1.815 0.00 0.00 +0.038 A ATOM 30 C LIG 1 10.626 2.484 2.269 0.00 0.00 +0.005 A ATOM 31 C LIG 1 9.854 1.445 1.734 0.00 0.00 +0.023 A ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 32 ATOM 32 O LIG 1 -3.939 -1.802 0.208 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.719 -1.380 1.333 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -4.897 0.140 1.386 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -5.495 0.742 0.107 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -6.804 0.177 -0.248 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 -7.300 0.664 -1.557 0.00 0.00 +0.082 C ATOM 38 C LIG 1 -8.773 0.252 -1.515 0.00 0.00 +0.022 C ATOM 39 C LIG 1 -9.144 0.227 -0.038 0.00 0.00 +0.017 C ATOM 40 C LIG 1 -7.857 0.545 0.705 0.00 0.00 +0.085 C BRANCH 37 41 ATOM 41 C LIG 1 -6.565 0.037 -2.753 0.00 0.00 +0.174 C BRANCH 41 42 ATOM 42 O LIG 1 -6.436 -1.374 -2.579 0.00 0.00 -0.393 OA ATOM 43 H LIG 1 -6.275 -1.486 -1.618 0.00 0.00 +0.209 HD ENDBRANCH 41 42 ENDBRANCH 37 41 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 13