REMARK Name = BDB005815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.510 1.010 -0.399 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.752 1.098 0.161 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.356 2.245 -0.329 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -0.443 2.714 -1.274 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -0.727 3.841 -2.042 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.948 4.432 -1.790 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.847 4.006 -0.865 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.566 2.914 -0.105 0.00 0.00 +0.099 A ATOM 9 N LIG 1 0.685 1.944 -1.301 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 3.036 1.576 1.154 0.00 0.00 +0.029 C ATOM 11 C LIG 1 2.124 0.343 1.250 0.00 0.00 +0.091 C ATOM 12 N LIG 1 1.405 0.043 -0.036 0.00 0.00 -0.292 N ATOM 13 C LIG 1 2.336 -0.419 -1.117 0.00 0.00 +0.091 C ATOM 14 C LIG 1 1.580 -0.900 -2.365 0.00 0.00 +0.029 C ATOM 15 C LIG 1 3.209 -1.607 -0.624 0.00 0.00 +0.130 C ATOM 16 N LIG 1 3.830 -1.398 0.685 0.00 0.00 -0.298 N ATOM 17 C LIG 1 4.990 -2.061 1.103 0.00 0.00 +0.219 C ATOM 18 O LIG 1 5.315 -2.061 2.297 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 2.925 -0.889 1.715 0.00 0.00 +0.130 C BRANCH 17 20 ATOM 20 C LIG 1 5.838 -2.778 0.017 0.00 0.00 +0.075 C ATOM 21 C LIG 1 7.163 -3.459 0.473 0.00 0.00 +0.013 C ATOM 22 C LIG 1 7.775 -3.026 -0.871 0.00 0.00 +0.001 C ATOM 23 C LIG 1 6.734 -1.892 -0.895 0.00 0.00 +0.013 C ENDBRANCH 17 20 ENDBRANCH 1 12 BRANCH 6 24 ATOM 24 C LIG 1 -2.355 5.627 -2.548 0.00 0.00 +0.201 A ATOM 25 N LIG 1 -3.536 6.200 -2.282 0.00 0.00 -0.270 N ATOM 26 H LIG 1 -4.210 5.906 -1.595 0.00 0.00 +0.174 HD ATOM 27 C LIG 1 -3.650 7.253 -3.102 0.00 0.00 +0.440 A ATOM 28 O LIG 1 -4.592 8.026 -3.154 0.00 0.00 -0.221 OA ATOM 29 O LIG 1 -2.519 7.318 -3.882 0.00 0.00 -0.295 OA ATOM 30 N LIG 1 -1.687 6.221 -3.481 0.00 0.00 -0.053 NA ENDBRANCH 6 24 BRANCH 8 31 ATOM 31 C LIG 1 -3.558 2.574 0.899 0.00 0.00 +0.022 A ATOM 32 C LIG 1 -3.337 2.797 2.264 0.00 0.00 +0.033 A ATOM 33 C LIG 1 -4.321 2.463 3.190 0.00 0.00 +0.060 A ATOM 34 CL LIG 1 -4.056 2.706 4.867 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -5.510 1.923 2.727 0.00 0.00 +0.130 A ATOM 36 N LIG 1 -5.773 1.707 1.417 0.00 0.00 -0.261 NA ATOM 37 C LIG 1 -4.801 2.053 0.538 0.00 0.00 +0.120 A ENDBRANCH 8 31 BRANCH 2 38 ATOM 38 C LIG 1 -1.348 0.107 1.044 0.00 0.00 +0.128 C BRANCH 38 39 ATOM 39 C LIG 1 -2.399 -0.790 0.360 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -3.244 -1.544 1.409 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -2.721 -2.953 1.670 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.734 -3.822 0.399 0.00 0.00 -0.014 C ATOM 43 C LIG 1 -3.990 -4.691 0.329 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -2.595 -2.988 -0.886 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -1.739 -1.749 -0.650 0.00 0.00 +0.005 C ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 6