REMARK Name = BDB006746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.462 1.132 -1.148 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -2.109 -0.229 -0.800 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -3.646 0.052 -0.849 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -3.655 1.515 -0.272 0.00 0.00 +0.080 C ATOM 5 N LIG 1 -2.498 2.176 -0.914 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -2.098 2.881 -0.281 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.589 -1.434 -1.571 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -1.321 -2.627 -0.877 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -1.544 -2.675 0.447 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -0.809 -3.749 -1.530 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -0.452 -5.192 -0.653 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -0.569 -3.705 -2.901 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -0.838 -2.536 -3.611 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -1.342 -1.410 -2.953 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -4.437 -0.926 0.048 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -5.451 -1.768 -0.444 0.00 0.00 +0.130 A ATOM 17 F LIG 1 -5.790 -1.761 -1.738 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -6.151 -2.650 0.374 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -5.848 -2.717 1.724 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -6.696 -3.812 2.740 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -4.853 -1.902 2.257 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.158 -1.019 1.429 0.00 0.00 +0.009 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 0.833 0.574 -0.560 0.00 0.00 -0.281 N ATOM 24 H LIG 1 0.735 -0.081 -1.331 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -0.233 1.391 -0.247 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -0.273 2.232 0.649 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 2.978 -0.490 -0.428 0.00 0.00 +0.142 A ATOM 28 C LIG 1 2.095 0.496 0.064 0.00 0.00 +0.076 A ATOM 29 C LIG 1 2.496 1.323 1.112 0.00 0.00 +0.028 A ATOM 30 C LIG 1 3.771 1.182 1.665 0.00 0.00 +0.017 A ATOM 31 C LIG 1 4.654 0.209 1.178 0.00 0.00 +0.063 A ATOM 32 C LIG 1 4.252 -0.632 0.131 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 3.326 -2.276 -1.977 0.00 0.00 +0.277 C ATOM 34 O LIG 1 2.476 -1.259 -1.452 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 6.002 0.106 1.802 0.00 0.00 +0.342 C ATOM 36 O LIG 1 6.320 0.703 2.815 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 6.796 -0.725 1.085 0.00 0.00 -0.421 OA BRANCH 37 38 ATOM 38 C LIG 1 8.149 -0.810 1.549 0.00 0.00 +0.367 C ATOM 39 C LIG 1 8.240 -1.893 2.619 0.00 0.00 +0.100 C BRANCH 38 40 ATOM 40 O LIG 1 9.004 -1.230 0.475 0.00 0.00 -0.425 OA BRANCH 40 41 ATOM 41 C LIG 1 9.245 -0.270 -0.454 0.00 0.00 +0.307 C ATOM 42 O LIG 1 8.821 0.873 -0.428 0.00 0.00 -0.251 OA ATOM 43 C LIG 1 10.121 -0.819 -1.538 0.00 0.00 +0.136 C ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 44 ATOM 44 C LIG 1 -4.094 0.101 -2.273 0.00 0.00 +0.076 C ATOM 45 N LIG 1 -4.394 0.160 -3.394 0.00 0.00 -0.196 NA ENDBRANCH 3 44 BRANCH 4 46 ATOM 46 C LIG 1 -4.982 2.283 -0.493 0.00 0.00 +0.026 C BRANCH 46 47 ATOM 47 C LIG 1 -5.253 3.544 0.371 0.00 0.00 -0.036 C ATOM 48 C LIG 1 -5.343 3.183 1.862 0.00 0.00 +0.010 C ATOM 49 C LIG 1 -4.188 4.632 0.179 0.00 0.00 +0.010 C ATOM 50 C LIG 1 -6.618 4.125 -0.063 0.00 0.00 +0.010 C ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 13