REMARK Name = BDB006121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.724 -1.124 0.211 0.00 0.00 -0.265 N ATOM 2 C LIG 1 -0.318 -0.536 0.922 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.450 -1.020 0.303 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.930 -0.986 0.339 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -3.279 -1.901 -0.780 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -2.138 -2.498 -1.380 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.070 -3.374 -2.225 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.019 -1.891 -0.688 0.00 0.00 +0.153 A ATOM 9 N LIG 1 0.302 -1.984 -0.759 0.00 0.00 -0.166 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.628 -2.166 -1.156 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.981 -2.542 -2.463 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.064 -2.541 -3.442 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.311 -2.808 -2.803 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.736 -3.251 -4.413 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -7.318 -2.691 -1.848 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.994 -2.290 -0.555 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -5.662 -2.023 -0.215 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.339 0.458 0.118 0.00 0.00 -0.022 A ATOM 19 C LIG 1 -3.896 1.188 1.184 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -4.283 2.519 1.015 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.122 3.136 -0.223 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.601 4.776 -0.429 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.575 2.434 -1.293 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.186 1.103 -1.124 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 2 25 ATOM 25 C LIG 1 -0.211 0.408 2.087 0.00 0.00 +0.032 C ATOM 26 C LIG 1 0.360 -0.261 3.336 0.00 0.00 +0.014 C ATOM 27 C LIG 1 0.509 1.708 1.741 0.00 0.00 +0.014 C ENDBRANCH 2 25 BRANCH 1 28 ATOM 28 C LIG 1 2.159 -0.959 0.355 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 C LIG 1 2.740 -0.109 -0.772 0.00 0.00 +0.132 C BRANCH 29 33 ATOM 30 N LIG 1 6.186 0.422 0.250 0.00 0.00 -0.284 N ATOM 31 C LIG 1 4.833 0.764 0.291 0.00 0.00 +0.305 C ATOM 32 O LIG 1 4.301 1.552 1.055 0.00 0.00 -0.252 OA ATOM 33 N LIG 1 4.187 0.014 -0.695 0.00 0.00 -0.282 N ATOM 34 C LIG 1 5.086 -0.975 -1.249 0.00 0.00 +0.128 C ATOM 35 C LIG 1 6.461 -0.425 -0.891 0.00 0.00 +0.128 C BRANCH 30 37 ATOM 36 C LIG 1 7.664 2.398 0.179 0.00 0.00 +0.024 C ATOM 37 C LIG 1 7.216 1.165 0.946 0.00 0.00 +0.106 C ENDBRANCH 30 37 ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 7