REMARK Name = BDB025874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.641 0.078 -0.118 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -1.017 -1.242 0.235 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.012 -2.197 0.388 0.00 0.00 +0.064 A ATOM 4 C LIG 1 1.325 -1.853 0.187 0.00 0.00 +0.133 A ATOM 5 F LIG 1 2.245 -2.816 0.359 0.00 0.00 -0.205 F ATOM 6 C LIG 1 1.721 -0.557 -0.178 0.00 0.00 +0.022 A ATOM 7 C LIG 1 0.705 0.403 -0.331 0.00 0.00 +0.036 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -2.387 -1.541 0.382 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -2.779 -2.280 1.597 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -4.293 -2.635 1.555 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -4.720 -3.184 2.923 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -4.686 -3.447 0.377 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -5.218 -4.777 0.621 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -3.751 -3.358 -0.769 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -2.727 -4.503 -0.856 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -3.042 -1.977 -0.875 0.00 0.00 +0.123 C ENDBRANCH 2 8 BRANCH 6 17 ATOM 17 C LIG 1 3.134 -0.209 -0.390 0.00 0.00 +0.021 A ATOM 18 C LIG 1 4.041 -1.027 -1.034 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.343 -0.725 -1.244 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.794 0.456 -0.792 0.00 0.00 +0.218 A ATOM 21 N LIG 1 4.996 1.324 -0.153 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.702 0.978 0.030 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.112 0.795 -1.020 0.00 0.00 -0.295 N ATOM 24 C LIG 1 8.004 -0.275 -1.472 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.429 0.276 -1.628 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.979 0.806 -0.410 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.983 1.317 0.490 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.723 1.853 -0.210 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 6 17 BRANCH 1 30 ATOM 29 C LIG 1 -1.630 2.364 -0.442 0.00 0.00 +0.248 C ATOM 30 N LIG 1 -1.699 1.008 -0.212 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.590 0.585 0.036 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -0.609 3.027 -0.582 0.00 0.00 -0.270 OA BRANCH 29 35 ATOM 33 C LIG 1 -4.190 5.117 -0.090 0.00 0.00 +0.122 A ATOM 34 C LIG 1 -2.986 4.413 -0.071 0.00 0.00 +0.058 A ATOM 35 C LIG 1 -2.943 3.070 -0.480 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -4.107 2.441 -0.935 0.00 0.00 +0.033 A ATOM 37 C LIG 1 -5.305 3.150 -0.949 0.00 0.00 +0.045 A ATOM 38 CL LIG 1 -6.741 2.377 -1.501 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -5.352 4.476 -0.525 0.00 0.00 +0.065 A BRANCH 33 41 ATOM 40 C LIG 1 -3.201 7.140 0.679 0.00 0.00 +0.277 C ATOM 41 O LIG 1 -4.365 6.419 0.289 0.00 0.00 -0.495 OA ENDBRANCH 33 41 ENDBRANCH 29 35 ENDBRANCH 1 30 TORSDOF 6