REMARK Name = BDB041193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.705 1.020 -0.983 0.00 0.00 -0.322 N ATOM 2 H LIG 1 -0.217 1.890 -0.782 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.481 2.460 -1.744 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -2.086 1.286 -1.099 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.975 0.368 -0.670 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -4.280 0.620 -0.870 0.00 0.00 +0.164 A ATOM 7 N LIG 1 -4.755 1.723 -1.480 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.840 2.621 -1.897 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -5.269 -0.389 -0.463 0.00 0.00 +0.041 A ATOM 10 C LIG 1 -5.189 -1.125 0.737 0.00 0.00 +0.055 A ATOM 11 N LIG 1 -6.149 -2.047 1.066 0.00 0.00 -0.259 NA ATOM 12 C LIG 1 -7.183 -2.253 0.227 0.00 0.00 +0.111 A ATOM 13 C LIG 1 -7.343 -1.577 -0.960 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -6.379 -0.638 -1.300 0.00 0.00 +0.015 A BRANCH 10 15 ATOM 15 C LIG 1 -4.073 -0.925 1.758 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -2.981 -1.966 1.869 0.00 0.00 +0.010 C ATOM 17 C LIG 1 -3.970 -1.810 2.983 0.00 0.00 +0.010 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -1.921 4.459 -2.900 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -1.506 3.337 -2.131 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 -0.362 -0.043 -0.055 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.143 -0.153 0.033 0.00 0.00 -0.030 A ATOM 22 C LIG 1 1.882 -0.632 -1.056 0.00 0.00 +0.007 A ATOM 23 C LIG 1 3.279 -0.732 -0.994 0.00 0.00 +0.028 A ATOM 24 C LIG 1 3.965 -0.357 0.165 0.00 0.00 +0.066 A ATOM 25 C LIG 1 3.222 0.146 1.249 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.828 0.243 1.185 0.00 0.00 +0.007 A BRANCH 24 27 ATOM 27 N LIG 1 5.390 -0.434 0.287 0.00 0.00 -0.236 N ATOM 28 C LIG 1 6.349 -1.061 -0.507 0.00 0.00 +0.042 A ATOM 29 C LIG 1 6.098 -1.958 -1.662 0.00 0.00 +0.066 C ATOM 30 C LIG 1 7.577 -0.721 0.026 0.00 0.00 +0.057 A ATOM 31 C LIG 1 7.307 0.051 1.173 0.00 0.00 +0.166 A ATOM 32 N LIG 1 5.984 0.189 1.346 0.00 0.00 -0.162 NA BRANCH 31 33 ATOM 33 C LIG 1 8.318 0.643 2.119 0.00 0.00 +0.436 C ATOM 34 F LIG 1 8.237 1.998 2.187 0.00 0.00 -0.164 F ATOM 35 F LIG 1 9.594 0.356 1.736 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.185 0.171 3.387 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8