REMARK Name = BDB040655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -3.260 2.277 -1.517 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -2.582 1.370 -1.066 0.00 0.00 +0.310 C ATOM 3 N LIG 1 -2.975 0.412 -0.181 0.00 0.00 -0.215 N ATOM 4 C LIG 1 -1.967 -0.484 0.049 0.00 0.00 +0.252 C ATOM 5 O LIG 1 -2.033 -1.458 0.787 0.00 0.00 -0.272 OA ATOM 6 C LIG 1 -0.766 -0.062 -0.800 0.00 0.00 +0.141 C ATOM 7 C LIG 1 0.527 0.129 -0.065 0.00 0.00 -0.009 A ATOM 8 C LIG 1 1.586 -0.385 -0.821 0.00 0.00 -0.008 A ATOM 9 C LIG 1 2.898 -0.297 -0.378 0.00 0.00 +0.015 A ATOM 10 C LIG 1 3.157 0.304 0.863 0.00 0.00 -0.015 A ATOM 11 C LIG 1 2.082 0.814 1.621 0.00 0.00 +0.009 A ATOM 12 C LIG 1 1.089 -0.945 -2.119 0.00 0.00 +0.199 C ATOM 13 F LIG 1 1.233 -0.064 -3.144 0.00 0.00 -0.240 F ATOM 14 C LIG 1 0.763 0.738 1.157 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -0.405 -1.136 -1.839 0.00 0.00 +0.082 C ATOM 16 N LIG 1 -1.260 1.155 -1.381 0.00 0.00 -0.281 N ATOM 17 H LIG 1 -0.778 1.719 -2.070 0.00 0.00 +0.152 HD ENDROOT BRANCH 10 18 ATOM 18 C LIG 1 4.513 0.402 1.375 0.00 0.00 +0.020 A ATOM 19 C LIG 1 5.647 0.555 0.603 0.00 0.00 +0.117 A ATOM 20 N LIG 1 6.703 0.592 1.472 0.00 0.00 -0.265 N ATOM 21 N LIG 1 6.330 0.550 2.764 0.00 0.00 -0.179 NA ATOM 22 C LIG 1 5.003 0.410 2.701 0.00 0.00 +0.142 A BRANCH 20 23 ATOM 23 C LIG 1 8.095 0.833 1.065 0.00 0.00 +0.135 C ATOM 24 C LIG 1 8.588 -0.083 -0.070 0.00 0.00 +0.113 C ATOM 25 N LIG 1 9.838 -0.335 0.690 0.00 0.00 -0.291 NA ATOM 26 C LIG 1 9.130 0.086 1.929 0.00 0.00 +0.113 C BRANCH 25 27 ATOM 27 C LIG 1 10.899 0.623 0.327 0.00 0.00 +0.108 C ATOM 28 C LIG 1 11.660 0.121 -0.911 0.00 0.00 +0.181 C ATOM 29 O LIG 1 12.924 0.194 -0.196 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 12.200 0.269 1.064 0.00 0.00 +0.181 C ENDBRANCH 25 27 ENDBRANCH 20 23 ENDBRANCH 10 18 BRANCH 3 31 ATOM 31 C LIG 1 -4.327 0.257 0.303 0.00 0.00 +0.213 C BRANCH 31 32 ATOM 32 C LIG 1 -5.098 -0.646 -0.675 0.00 0.00 +0.235 C ATOM 33 N LIG 1 -6.418 -0.985 -0.362 0.00 0.00 -0.278 N ATOM 34 O LIG 1 -4.585 -1.052 -1.722 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -7.145 -1.971 -1.296 0.00 0.00 +0.179 C ATOM 36 C LIG 1 -8.666 -1.764 -1.424 0.00 0.00 +0.197 C ATOM 37 O LIG 1 -8.580 -1.687 -2.864 0.00 0.00 -0.375 OA ATOM 38 C LIG 1 -7.136 -1.599 -2.791 0.00 0.00 +0.197 C BRANCH 35 39 ATOM 39 C LIG 1 -6.792 -3.418 -1.020 0.00 0.00 +0.415 C ATOM 40 F LIG 1 -7.121 -3.728 0.261 0.00 0.00 -0.168 F ATOM 41 F LIG 1 -5.469 -3.655 -1.161 0.00 0.00 -0.168 F ATOM 42 F LIG 1 -7.456 -4.278 -1.825 0.00 0.00 -0.168 F ENDBRANCH 35 39 ENDBRANCH 33 35 BRANCH 33 43 ATOM 43 C LIG 1 -6.986 -0.791 0.977 0.00 0.00 +0.144 C BRANCH 43 44 ATOM 44 C LIG 1 -7.375 0.636 1.293 0.00 0.00 -0.030 A ATOM 45 C LIG 1 -7.399 1.052 2.637 0.00 0.00 +0.008 A ATOM 46 C LIG 1 -7.777 2.353 2.974 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -8.142 3.242 1.971 0.00 0.00 +0.123 A ATOM 48 F LIG 1 -8.505 4.489 2.295 0.00 0.00 -0.205 F ATOM 49 C LIG 1 -8.140 2.852 0.639 0.00 0.00 +0.038 A ATOM 50 C LIG 1 -7.765 1.550 0.299 0.00 0.00 +0.008 A ENDBRANCH 43 44 ENDBRANCH 33 43 ENDBRANCH 31 32 ENDBRANCH 3 31 TORSDOF 9