REMARK Name = BDB036768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.043 -2.040 -2.306 0.00 0.00 +0.235 C ATOM 2 C LIG 1 -0.488 -1.174 -1.110 0.00 0.00 +0.179 C ATOM 3 C LIG 1 -1.780 -0.403 -1.407 0.00 0.00 +0.171 C ATOM 4 C LIG 1 -1.725 0.277 -2.786 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -1.411 -0.794 -3.844 0.00 0.00 +0.175 C ATOM 6 O LIG 1 -0.130 -1.374 -3.568 0.00 0.00 -0.357 OA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.090 0.529 -0.326 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -1.851 1.849 -0.451 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -2.205 2.429 0.686 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -2.681 1.462 1.536 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -2.640 0.246 0.892 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -3.134 1.729 2.890 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -3.574 0.706 3.739 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -3.997 1.008 5.032 0.00 0.00 +0.124 A ATOM 15 F LIG 1 -4.416 0.019 5.832 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -3.992 2.314 5.507 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -3.555 3.341 4.675 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -3.129 3.048 3.375 0.00 0.00 +0.010 A ENDBRANCH 10 12 ENDBRANCH 3 7 BRANCH 1 21 ATOM 19 N LIG 1 2.322 -1.769 -2.889 0.00 0.00 -0.312 N ATOM 20 H LIG 1 1.912 -1.128 -3.567 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 1.430 -2.413 -2.061 0.00 0.00 +0.245 C ATOM 22 O LIG 1 1.784 -3.149 -1.142 0.00 0.00 -0.273 OA BRANCH 19 23 ATOM 23 C LIG 1 3.749 -1.711 -2.615 0.00 0.00 +0.123 C BRANCH 23 24 ATOM 24 C LIG 1 4.094 -0.639 -1.561 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 N LIG 1 3.635 -1.032 -0.224 0.00 0.00 -0.340 N ATOM 26 H LIG 1 3.044 -1.874 -0.240 0.00 0.00 +0.146 HD BRANCH 25 28 ATOM 27 C LIG 1 2.070 -0.428 1.540 0.00 0.00 +0.141 A ATOM 28 C LIG 1 3.058 -0.057 0.605 0.00 0.00 +0.069 A ATOM 29 C LIG 1 3.490 1.274 0.623 0.00 0.00 +0.026 A ATOM 30 C LIG 1 2.886 2.217 1.464 0.00 0.00 +0.002 A ATOM 31 C LIG 1 1.853 1.839 2.321 0.00 0.00 +0.004 A ATOM 32 C LIG 1 1.444 0.510 2.363 0.00 0.00 +0.047 A BRANCH 27 34 ATOM 33 C LIG 1 2.414 -2.476 2.507 0.00 0.00 +0.277 C ATOM 34 O LIG 1 1.618 -1.727 1.585 0.00 0.00 -0.493 OA ENDBRANCH 27 34 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 1 21 BRANCH 2 35 ATOM 35 O LIG 1 -0.735 -2.036 0.016 0.00 0.00 -0.387 OA ATOM 36 H LIG 1 0.145 -2.252 0.403 0.00 0.00 +0.210 HD ENDBRANCH 2 35 BRANCH 4 37 ATOM 37 O LIG 1 -0.697 1.285 -2.850 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 -0.888 1.930 -2.131 0.00 0.00 +0.210 HD ENDBRANCH 4 37 BRANCH 5 39 ATOM 39 C LIG 1 -1.360 -0.210 -5.269 0.00 0.00 +0.190 C BRANCH 39 40 ATOM 40 O LIG 1 -0.329 0.762 -5.436 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 -0.200 1.193 -4.563 0.00 0.00 +0.210 HD ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 12