REMARK Name = BDB040653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.717 2.228 0.187 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -2.083 1.186 0.169 0.00 0.00 +0.310 C ATOM 3 N LIG 1 -2.510 -0.033 0.594 0.00 0.00 -0.215 N ATOM 4 C LIG 1 -1.542 -0.984 0.415 0.00 0.00 +0.251 C ATOM 5 O LIG 1 -1.639 -2.166 0.713 0.00 0.00 -0.272 OA ATOM 6 C LIG 1 -0.331 -0.295 -0.224 0.00 0.00 +0.138 C ATOM 7 C LIG 1 0.970 -0.423 0.511 0.00 0.00 -0.012 A ATOM 8 C LIG 1 2.018 -0.630 -0.394 0.00 0.00 -0.041 A ATOM 9 C LIG 1 3.331 -0.743 0.038 0.00 0.00 +0.012 A ATOM 10 C LIG 1 3.607 -0.660 1.411 0.00 0.00 -0.015 A ATOM 11 C LIG 1 2.544 -0.454 2.316 0.00 0.00 +0.009 A ATOM 12 C LIG 1 1.517 -0.651 -1.806 0.00 0.00 +0.038 C ATOM 13 C LIG 1 1.223 -0.328 1.870 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.011 -0.880 -1.603 0.00 0.00 +0.045 C ATOM 15 N LIG 1 -0.791 1.066 -0.283 0.00 0.00 -0.281 N ATOM 16 H LIG 1 -0.267 1.858 -0.629 0.00 0.00 +0.152 HD ENDROOT BRANCH 10 17 ATOM 17 C LIG 1 4.967 -0.785 1.911 0.00 0.00 +0.020 A ATOM 18 C LIG 1 6.108 -0.451 1.211 0.00 0.00 +0.117 A ATOM 19 N LIG 1 7.168 -0.708 2.040 0.00 0.00 -0.265 N ATOM 20 N LIG 1 6.790 -1.186 3.242 0.00 0.00 -0.179 NA ATOM 21 C LIG 1 5.458 -1.231 3.159 0.00 0.00 +0.142 A BRANCH 19 22 ATOM 22 C LIG 1 8.603 -0.513 1.735 0.00 0.00 +0.135 C ATOM 23 C LIG 1 9.061 -1.147 0.414 0.00 0.00 +0.113 C ATOM 24 N LIG 1 8.935 0.176 -0.241 0.00 0.00 -0.291 NA ATOM 25 C LIG 1 8.944 0.836 1.086 0.00 0.00 +0.113 C BRANCH 24 26 ATOM 26 C LIG 1 10.138 0.510 -1.017 0.00 0.00 +0.108 C ATOM 27 C LIG 1 10.049 -0.108 -2.420 0.00 0.00 +0.181 C ATOM 28 O LIG 1 10.220 1.197 -3.037 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 9.931 1.836 -1.764 0.00 0.00 +0.181 C ENDBRANCH 24 26 ENDBRANCH 19 22 ENDBRANCH 10 17 BRANCH 3 30 ATOM 30 C LIG 1 -3.856 -0.300 1.041 0.00 0.00 +0.213 C BRANCH 30 31 ATOM 31 C LIG 1 -4.731 -0.611 -0.181 0.00 0.00 +0.235 C ATOM 32 N LIG 1 -6.118 -0.651 -0.014 0.00 0.00 -0.278 N ATOM 33 O LIG 1 -4.230 -0.857 -1.283 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 -6.977 -0.934 -1.275 0.00 0.00 +0.179 C ATOM 35 C LIG 1 -8.376 -1.556 -1.073 0.00 0.00 +0.197 C ATOM 36 O LIG 1 -7.855 -2.888 -1.299 0.00 0.00 -0.375 OA ATOM 37 C LIG 1 -6.667 -2.314 -1.912 0.00 0.00 +0.197 C BRANCH 34 38 ATOM 38 C LIG 1 -7.067 0.231 -2.242 0.00 0.00 +0.415 C ATOM 39 F LIG 1 -7.941 1.158 -1.778 0.00 0.00 -0.168 F ATOM 40 F LIG 1 -7.526 -0.164 -3.456 0.00 0.00 -0.168 F ATOM 41 F LIG 1 -5.885 0.855 -2.436 0.00 0.00 -0.168 F ENDBRANCH 34 38 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -6.781 -0.395 1.266 0.00 0.00 +0.144 C BRANCH 42 43 ATOM 43 C LIG 1 -7.508 0.927 1.314 0.00 0.00 -0.030 A ATOM 44 C LIG 1 -8.835 0.978 1.774 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -9.515 2.196 1.849 0.00 0.00 +0.038 A ATOM 46 C LIG 1 -8.869 3.367 1.475 0.00 0.00 +0.123 A ATOM 47 F LIG 1 -9.522 4.534 1.550 0.00 0.00 -0.205 F ATOM 48 C LIG 1 -7.554 3.344 1.030 0.00 0.00 +0.038 A ATOM 49 C LIG 1 -6.871 2.128 0.954 0.00 0.00 +0.008 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 30 31 ENDBRANCH 3 30 TORSDOF 9