REMARK Name = BDB001159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.399 2.138 0.181 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.211 2.190 0.879 0.00 0.00 -0.295 N ATOM 3 C LIG 1 0.974 1.324 0.743 0.00 0.00 +0.099 C ATOM 4 C LIG 1 1.967 1.861 1.801 0.00 0.00 +0.013 C ATOM 5 C LIG 1 1.909 0.889 2.990 0.00 0.00 +0.007 C ATOM 6 C LIG 1 0.782 -0.089 2.683 0.00 0.00 +0.024 C ATOM 7 C LIG 1 1.453 3.262 2.125 0.00 0.00 +0.024 C ATOM 8 C LIG 1 0.745 -0.151 1.155 0.00 0.00 +0.094 C ATOM 9 C LIG 1 -0.050 3.142 1.962 0.00 0.00 +0.108 C ATOM 10 O LIG 1 -2.384 2.784 0.566 0.00 0.00 -0.274 OA ENDROOT BRANCH 8 11 ATOM 11 N LIG 1 1.774 -1.069 0.669 0.00 0.00 -0.307 N ATOM 12 H LIG 1 1.963 -1.876 1.252 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 1.972 -1.289 -0.679 0.00 0.00 +0.245 C ATOM 14 O LIG 1 1.458 -0.604 -1.556 0.00 0.00 -0.270 OA BRANCH 13 15 ATOM 15 C LIG 1 2.810 -2.447 -0.990 0.00 0.00 +0.051 A ATOM 16 C LIG 1 3.960 -2.949 -0.257 0.00 0.00 +0.001 A ATOM 17 C LIG 1 4.471 -4.112 -0.844 0.00 0.00 +0.020 A ATOM 18 C LIG 1 5.575 -4.800 -0.299 0.00 0.00 +0.015 A ATOM 19 C LIG 1 6.189 -4.299 0.849 0.00 0.00 +0.001 A ATOM 20 C LIG 1 5.728 -3.133 1.438 0.00 0.00 +0.001 A ATOM 21 S LIG 1 3.601 -4.544 -2.263 0.00 0.00 -0.096 S ATOM 22 C LIG 1 4.630 -2.457 0.897 0.00 0.00 +0.010 A ATOM 23 C LIG 1 2.563 -3.207 -2.119 0.00 0.00 +0.059 A ENDBRANCH 13 15 ENDBRANCH 8 11 BRANCH 1 24 ATOM 24 C LIG 1 -1.495 1.301 -1.123 0.00 0.00 +0.164 C BRANCH 24 26 ATOM 25 C LIG 1 -3.114 -0.525 -0.616 0.00 0.00 +0.230 C ATOM 26 N LIG 1 -2.857 0.740 -1.097 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -3.579 1.437 -0.954 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -2.219 -1.340 -0.390 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -4.621 -0.884 -0.473 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -5.426 0.164 0.296 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 -4.532 -2.338 1.523 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -4.774 -2.253 0.086 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -4.069 -2.834 -0.379 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 24 26 BRANCH 24 34 ATOM 34 C LIG 1 -1.259 2.144 -2.420 0.00 0.00 -0.011 C ATOM 35 C LIG 1 0.163 2.735 -2.455 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -2.260 3.309 -2.567 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -1.409 1.222 -3.652 0.00 0.00 +0.013 C ENDBRANCH 24 34 ENDBRANCH 1 24 TORSDOF 7