REMARK Name = BDB038705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.009 -0.539 -0.311 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -2.241 -1.493 -1.230 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -3.467 -2.055 -1.363 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -4.514 -1.636 -0.548 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -4.322 -0.617 0.389 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -3.034 -0.079 0.508 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 3.784 1.179 -0.334 0.00 0.00 -0.030 A ATOM 8 C LIG 1 2.842 0.360 -0.980 0.00 0.00 +0.018 A ATOM 9 C LIG 1 1.535 0.375 -0.521 0.00 0.00 +0.045 A ATOM 10 C LIG 1 0.374 -0.383 -1.005 0.00 0.00 +0.253 C ATOM 11 N LIG 1 -0.706 -0.010 -0.201 0.00 0.00 -0.248 N ATOM 12 C LIG 1 -0.323 0.970 0.800 0.00 0.00 +0.154 C ATOM 13 O LIG 1 0.469 -1.152 -1.942 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.124 1.168 0.538 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.033 1.983 1.170 0.00 0.00 +0.129 A ATOM 16 F LIG 1 1.649 2.761 2.189 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.361 1.996 0.740 0.00 0.00 +0.043 A BRANCH 7 18 ATOM 18 C LIG 1 5.230 1.192 -0.794 0.00 0.00 +0.119 C BRANCH 18 20 ATOM 19 C LIG 1 5.731 -1.181 -0.467 0.00 0.00 +0.105 C ATOM 20 N LIG 1 6.128 0.198 -0.189 0.00 0.00 -0.298 NA BRANCH 20 21 ATOM 21 C LIG 1 6.413 0.419 1.236 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 C LIG 1 7.921 0.443 1.581 0.00 0.00 +0.079 C ATOM 23 C LIG 1 8.867 -0.651 0.983 0.00 0.00 +0.036 C ATOM 24 C LIG 1 9.935 0.450 0.829 0.00 0.00 +0.006 C ATOM 25 C LIG 1 8.787 1.476 0.790 0.00 0.00 +0.036 C BRANCH 22 26 ATOM 26 O LIG 1 8.044 0.568 3.027 0.00 0.00 -0.387 OA ATOM 27 H LIG 1 7.778 1.481 3.226 0.00 0.00 +0.210 HD ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 7 18 ENDBRANCH 1 11 BRANCH 5 28 ATOM 28 C LIG 1 -5.438 -0.113 1.219 0.00 0.00 -0.007 A ATOM 29 C LIG 1 -6.661 0.356 0.671 0.00 0.00 +0.030 A ATOM 30 C LIG 1 -7.693 0.783 1.524 0.00 0.00 +0.050 A ATOM 31 C LIG 1 -7.511 0.773 2.900 0.00 0.00 +0.124 A ATOM 32 F LIG 1 -8.499 1.194 3.700 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -6.322 0.333 3.458 0.00 0.00 +0.039 A ATOM 34 C LIG 1 -5.295 -0.112 2.623 0.00 0.00 +0.012 A BRANCH 29 35 ATOM 35 C LIG 1 -6.929 0.388 -0.767 0.00 0.00 +0.164 A ATOM 36 N LIG 1 -6.302 1.171 -1.704 0.00 0.00 -0.317 N ATOM 37 C LIG 1 -5.295 2.177 -1.502 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -6.846 0.839 -2.908 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -7.774 -0.070 -2.733 0.00 0.00 -0.138 NA ATOM 40 N LIG 1 -7.838 -0.343 -1.388 0.00 0.00 -0.129 NA ENDBRANCH 29 35 ENDBRANCH 5 28 BRANCH 3 41 ATOM 41 C LIG 1 -3.615 -3.120 -2.431 0.00 0.00 +0.038 C ATOM 42 C LIG 1 -4.873 -3.240 -3.260 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -4.531 -4.308 -2.260 0.00 0.00 +0.010 C ENDBRANCH 3 41 TORSDOF 9