REMARK Name = BDB061418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.656 -4.247 -0.119 0.00 0.00 +0.200 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.908 -2.090 -1.324 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -1.412 -3.069 -0.515 0.00 0.00 -0.303 N ATOM 4 H LIG 1 -2.369 -2.978 -0.168 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.267 -2.104 -1.690 0.00 0.00 -0.270 OA BRANCH 2 11 ATOM 6 C LIG 1 -4.367 2.345 -2.926 0.00 0.00 +0.065 C ATOM 7 C LIG 1 -3.468 1.202 -2.509 0.00 0.00 +0.033 A ATOM 8 N LIG 1 -3.997 0.223 -1.637 0.00 0.00 -0.307 N ATOM 9 C LIG 1 -3.245 -0.881 -1.205 0.00 0.00 +0.264 A ATOM 10 O LIG 1 -3.687 -1.744 -0.445 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -1.843 -0.986 -1.695 0.00 0.00 +0.102 A ATOM 12 C LIG 1 -1.379 -0.033 -2.517 0.00 0.00 +0.035 A ATOM 13 C LIG 1 -2.191 1.085 -2.941 0.00 0.00 +0.038 A ATOM 14 BR LIG 1 -1.321 2.291 -4.084 0.00 0.00 -0.048 Br BRANCH 8 15 ATOM 15 C LIG 1 -5.371 0.312 -1.117 0.00 0.00 +0.160 C BRANCH 15 16 ATOM 16 C LIG 1 -5.529 1.286 0.034 0.00 0.00 -0.025 A ATOM 17 C LIG 1 -4.715 1.201 1.176 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -4.882 2.102 2.225 0.00 0.00 +0.159 A ATOM 19 F LIG 1 -4.087 2.012 3.299 0.00 0.00 -0.202 F ATOM 20 C LIG 1 -5.862 3.083 2.160 0.00 0.00 +0.158 A ATOM 21 F LIG 1 -6.018 3.951 3.168 0.00 0.00 -0.202 F ATOM 22 C LIG 1 -6.694 3.171 1.050 0.00 0.00 +0.041 A ATOM 23 C LIG 1 -6.533 2.271 -0.007 0.00 0.00 +0.008 A ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 2 11 ENDBRANCH 1 3 BRANCH 1 24 ATOM 24 C LIG 1 0.296 -3.979 1.056 0.00 0.00 +0.234 C ATOM 25 N LIG 1 1.253 -3.023 0.759 0.00 0.00 -0.284 N ATOM 26 H LIG 1 1.202 -2.636 -0.185 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 0.203 -4.620 2.099 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 2.271 -2.519 1.591 0.00 0.00 +0.034 A ATOM 29 C LIG 1 3.118 -1.548 1.029 0.00 0.00 +0.033 A ATOM 30 C LIG 1 4.131 -1.012 1.809 0.00 0.00 +0.010 A ATOM 31 C LIG 1 5.181 -0.005 1.559 0.00 0.00 +0.048 C ATOM 32 C LIG 1 5.956 0.128 2.852 0.00 0.00 +0.249 C ATOM 33 N LIG 1 5.364 -0.775 3.721 0.00 0.00 -0.281 N ATOM 34 H LIG 1 5.679 -0.894 4.672 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 6.885 0.861 3.123 0.00 0.00 -0.270 OA ATOM 36 C LIG 1 5.331 0.630 0.386 0.00 0.00 +0.041 C ATOM 37 C LIG 1 4.300 -1.438 3.126 0.00 0.00 +0.042 A ATOM 38 C LIG 1 3.488 -2.388 3.707 0.00 0.00 +0.026 A ATOM 39 C LIG 1 2.463 -2.930 2.923 0.00 0.00 +0.025 A BRANCH 36 40 ATOM 40 C LIG 1 6.339 1.569 0.065 0.00 0.00 +0.059 A ATOM 41 N LIG 1 6.079 2.493 -0.923 0.00 0.00 -0.345 N ATOM 42 H LIG 1 5.215 2.601 -1.434 0.00 0.00 +0.167 HD ATOM 43 C LIG 1 7.191 3.266 -1.091 0.00 0.00 +0.196 A ATOM 44 N LIG 1 8.157 2.896 -0.286 0.00 0.00 -0.244 NA ATOM 45 C LIG 1 7.638 1.851 0.442 0.00 0.00 +0.138 A ENDBRANCH 36 40 ENDBRANCH 25 28 ENDBRANCH 1 24 TORSDOF 7