REMARK Name = BDB040186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.283 -0.118 -0.639 0.00 0.00 -0.034 A ATOM 2 C LIG 1 -1.907 -0.430 -0.553 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -0.991 0.419 0.073 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -1.394 1.576 0.621 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -2.685 1.914 0.555 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -3.638 1.111 -0.060 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.377 0.082 0.144 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.348 0.850 0.786 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.281 1.887 1.420 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.627 0.154 0.589 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.886 0.522 1.028 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.963 -0.315 0.706 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.732 -1.491 -0.052 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.444 -1.852 -0.489 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.396 -1.001 -0.152 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.939 -1.104 -0.471 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.202 -3.095 -1.301 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.268 -3.905 -0.727 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.724 -2.811 -2.544 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.307 -3.865 -1.483 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.369 0.039 1.139 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 7.171 0.410 -0.026 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.771 1.256 -0.435 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.610 0.524 0.281 0.00 0.00 +0.017 C ATOM 25 C LIG 1 9.253 -0.891 0.325 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.468 -0.805 -1.200 0.00 0.00 +0.004 C ATOM 27 C LIG 1 9.342 0.727 -1.079 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.962 1.530 1.357 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.344 -1.140 -1.394 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -4.172 -2.657 -1.015 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -4.143 -3.019 -2.507 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -3.914 -1.540 -2.852 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -5.797 -0.609 -1.262 0.00 0.00 +0.088 C BRANCH 33 36 ATOM 34 C LIG 1 -7.966 -2.247 0.286 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -7.819 -2.156 -1.141 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -6.884 -1.444 -1.851 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -7.140 -1.594 -3.135 0.00 0.00 -0.135 NA ATOM 38 N LIG 1 -8.220 -2.432 -3.268 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -8.619 -2.758 -2.063 0.00 0.00 +0.224 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -3.008 3.148 1.129 0.00 0.00 -0.323 N ATOM 41 H LIG 1 -2.083 3.494 1.418 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.873 3.019 2.313 0.00 0.00 +0.180 C BRANCH 42 43 ATOM 43 C LIG 1 -4.111 4.361 3.019 0.00 0.00 +0.286 C ATOM 44 F LIG 1 -4.918 4.151 4.101 0.00 0.00 -0.201 F ATOM 45 F LIG 1 -2.939 4.836 3.515 0.00 0.00 -0.201 F BRANCH 43 46 ATOM 46 C LIG 1 -4.770 5.417 2.130 0.00 0.00 +0.232 C BRANCH 46 47 ATOM 47 O LIG 1 -5.115 6.605 2.860 0.00 0.00 -0.389 OA ATOM 48 H LIG 1 -5.256 6.345 3.790 0.00 0.00 +0.210 HD ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 13