REMARK Name = BDB040176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.084 1.148 0.109 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.761 1.266 -0.078 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.946 0.337 0.464 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -1.448 -0.731 1.204 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -2.829 -0.891 1.437 0.00 0.00 -0.034 A ATOM 6 C LIG 1 -3.627 0.123 0.881 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.434 0.520 0.251 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.480 -0.278 0.692 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.483 -1.313 1.331 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.718 0.368 0.233 0.00 0.00 +0.043 A ATOM 11 C LIG 1 4.026 -0.034 0.426 0.00 0.00 +0.018 A ATOM 12 C LIG 1 5.046 0.772 -0.101 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.710 1.942 -0.825 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.370 2.334 -1.020 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.383 1.521 -0.472 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.894 1.672 -0.505 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.011 3.577 -1.789 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.090 4.240 -2.287 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.208 3.310 -2.855 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.335 4.479 -1.026 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.495 0.365 0.068 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.872 -0.598 -0.965 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.588 -0.227 -1.872 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.291 -0.978 -0.887 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.640 -1.728 -2.207 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.913 -0.859 -2.290 0.00 0.00 +0.004 C ATOM 27 C LIG 1 9.186 0.181 -1.411 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.690 -1.701 0.387 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -3.406 -2.139 2.325 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -2.915 -2.126 3.822 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -2.720 -3.650 3.740 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -2.641 -3.513 2.210 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -4.951 -2.296 2.263 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C LIG 1 -5.481 -2.753 0.942 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -5.978 -4.003 0.669 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -6.118 -5.123 1.561 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -6.370 -3.981 -0.635 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -6.155 -2.789 -1.137 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -5.611 -2.015 -0.144 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 1 40 ATOM 40 N LIG 1 -3.972 2.102 -0.431 0.00 0.00 -0.320 N ATOM 41 H LIG 1 -4.715 1.585 -0.904 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.321 3.029 -1.381 0.00 0.00 +0.198 C BRANCH 42 45 ATOM 43 N LIG 1 -5.264 4.413 -0.898 0.00 0.00 -0.314 N ATOM 44 H LIG 1 -5.270 3.822 -0.070 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 -4.322 4.090 -1.854 0.00 0.00 +0.230 C ATOM 46 O LIG 1 -4.256 4.626 -2.956 0.00 0.00 -0.274 OA BRANCH 43 48 ATOM 47 C LIG 1 -7.597 4.617 -1.610 0.00 0.00 +0.024 C ATOM 48 C LIG 1 -6.346 5.338 -1.142 0.00 0.00 +0.101 C ENDBRANCH 43 48 ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 12