REMARK Name = BDB037520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.526 -2.370 -1.458 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.130 -2.209 -1.471 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.476 -1.014 -1.245 0.00 0.00 +0.035 A ATOM 4 C LIG 1 0.888 -1.239 -1.574 0.00 0.00 +0.153 A ATOM 5 N LIG 1 1.049 -2.496 -2.020 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -1.179 0.219 -0.806 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -2.635 0.176 -1.298 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.110 -3.131 -1.696 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -3.308 -1.220 -1.235 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.537 -1.279 -1.092 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.955 0.291 0.702 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.077 1.274 1.203 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.172 1.384 2.572 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.456 0.515 3.452 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.221 0.622 4.766 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.329 -0.460 2.989 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.580 -0.573 1.619 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -0.056 -4.533 -1.497 0.00 0.00 +0.067 A ATOM 19 C LIG 1 0.793 -5.310 -2.299 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.879 -6.687 -2.089 0.00 0.00 +0.002 A ATOM 21 C LIG 1 0.147 -7.285 -1.063 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.661 -6.505 -0.236 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.756 -5.128 -0.445 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.525 1.143 -0.644 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.438 0.785 -0.380 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.358 2.498 -0.806 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -2.441 2.985 -1.455 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.385 3.370 -0.173 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.092 2.971 0.969 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.047 3.825 1.551 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -6.285 5.078 0.966 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -5.570 5.483 -0.162 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -4.618 4.634 -0.727 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -6.818 3.382 2.771 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -7.860 2.566 2.451 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -7.354 4.415 3.477 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -6.053 2.683 3.654 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 4 38 ATOM 38 C LIG 1 1.989 -0.254 -1.514 0.00 0.00 +0.268 C ATOM 39 N LIG 1 3.292 -0.686 -1.204 0.00 0.00 -0.282 N ATOM 40 O LIG 1 1.752 0.942 -1.688 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 4.308 0.352 -1.000 0.00 0.00 +0.124 C BRANCH 41 42 ATOM 42 C LIG 1 4.259 0.963 0.419 0.00 0.00 +0.103 C BRANCH 42 43 ATOM 43 N LIG 1 5.207 2.034 0.725 0.00 0.00 -0.296 NA ATOM 44 C LIG 1 4.980 3.286 -0.025 0.00 0.00 +0.116 C ATOM 45 C LIG 1 6.167 4.253 0.186 0.00 0.00 +0.135 C ATOM 46 O LIG 1 7.379 3.678 -0.455 0.00 0.00 -0.371 OA ATOM 47 C LIG 1 7.526 2.893 0.798 0.00 0.00 +0.135 C ATOM 48 C LIG 1 6.902 4.103 1.544 0.00 0.00 +0.065 C ATOM 49 C LIG 1 6.627 1.639 0.710 0.00 0.00 +0.116 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 BRANCH 39 50 ATOM 50 C LIG 1 3.623 -2.050 -0.767 0.00 0.00 +0.227 C BRANCH 50 51 ATOM 51 C LIG 1 3.027 -2.415 0.532 0.00 0.00 +0.082 C ATOM 52 N LIG 1 2.560 -2.693 1.558 0.00 0.00 -0.195 NA ENDBRANCH 50 51 ENDBRANCH 39 50 ENDBRANCH 4 38 BRANCH 1 54 ATOM 53 C LIG 1 -4.062 -4.224 -0.739 0.00 0.00 +0.025 C ATOM 54 C LIG 1 -3.250 -3.580 -1.857 0.00 0.00 +0.112 C ENDBRANCH 1 54 TORSDOF 12