REMARK Name = BDB042009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.540 0.070 -1.053 0.00 0.00 -0.296 NA ATOM 2 C LIG 1 -1.343 -0.519 -2.142 0.00 0.00 +0.100 C ATOM 3 C LIG 1 -2.320 -1.632 -1.680 0.00 0.00 +0.100 C ATOM 4 N LIG 1 -2.693 -1.604 -0.247 0.00 0.00 -0.289 NA ATOM 5 C LIG 1 -1.425 -1.693 0.529 0.00 0.00 +0.100 C ATOM 6 C LIG 1 -0.186 -0.963 -0.068 0.00 0.00 +0.100 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.622 0.789 -1.584 0.00 0.00 +0.120 C BRANCH 7 13 ATOM 8 N LIG 1 4.678 0.751 0.435 0.00 0.00 -0.282 N ATOM 9 C LIG 1 4.475 1.924 1.146 0.00 0.00 +0.248 C ATOM 10 O LIG 1 5.255 2.495 1.884 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 3.111 2.372 0.845 0.00 0.00 +0.042 A ATOM 12 C LIG 1 2.559 1.499 -0.095 0.00 0.00 -0.014 A ATOM 13 C LIG 1 1.264 1.696 -0.561 0.00 0.00 -0.028 A ATOM 14 C LIG 1 0.552 2.795 -0.038 0.00 0.00 +0.005 A ATOM 15 C LIG 1 1.126 3.664 0.909 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.428 3.457 1.360 0.00 0.00 +0.013 A ATOM 17 C LIG 1 3.561 0.448 -0.448 0.00 0.00 +0.145 C BRANCH 8 24 ATOM 18 O LIG 1 8.894 -2.121 -1.548 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 8.103 -1.422 -0.923 0.00 0.00 +0.219 C ATOM 20 N LIG 1 7.847 -0.129 -1.303 0.00 0.00 -0.255 N ATOM 21 H LIG 1 8.293 0.147 -2.168 0.00 0.00 +0.158 HD ATOM 22 C LIG 1 6.707 0.579 -0.997 0.00 0.00 +0.240 C ATOM 23 O LIG 1 6.312 1.470 -1.745 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 5.999 0.151 0.300 0.00 0.00 +0.163 C ATOM 25 C LIG 1 5.955 -1.373 0.358 0.00 0.00 +0.041 C ATOM 26 C LIG 1 7.373 -1.922 0.302 0.00 0.00 +0.098 C ENDBRANCH 8 24 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 4 27 ATOM 27 C LIG 1 -3.473 -0.384 0.126 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 C LIG 1 -3.946 -0.403 1.589 0.00 0.00 -0.023 A ATOM 29 C LIG 1 -4.428 -1.575 2.198 0.00 0.00 +0.043 A ATOM 30 C LIG 1 -4.865 -1.549 3.518 0.00 0.00 +0.124 A ATOM 31 F LIG 1 -5.314 -2.676 4.086 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -4.842 -0.373 4.259 0.00 0.00 +0.038 A ATOM 33 C LIG 1 -4.374 0.799 3.670 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -3.932 0.785 2.344 0.00 0.00 +0.006 A ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -4.683 -0.129 -0.784 0.00 0.00 -0.023 A ATOM 36 C LIG 1 -5.647 -1.122 -1.026 0.00 0.00 +0.043 A ATOM 37 C LIG 1 -6.737 -0.854 -1.846 0.00 0.00 +0.124 A ATOM 38 F LIG 1 -7.644 -1.813 -2.074 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -6.901 0.393 -2.437 0.00 0.00 +0.038 A ATOM 40 C LIG 1 -5.957 1.391 -2.205 0.00 0.00 +0.003 A ATOM 41 C LIG 1 -4.856 1.133 -1.383 0.00 0.00 +0.006 A ENDBRANCH 27 35 ENDBRANCH 4 27 TORSDOF 6