REMARK Name = BDB008403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.604 -1.126 1.001 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -3.148 -1.869 2.169 0.00 0.00 +0.111 C ATOM 3 C LIG 1 -1.651 -1.619 2.369 0.00 0.00 +0.054 C ATOM 4 C LIG 1 -0.826 -1.960 1.109 0.00 0.00 +0.073 C ATOM 5 O LIG 1 -0.066 -3.161 1.401 0.00 0.00 -0.373 OA ATOM 6 C LIG 1 1.335 -2.856 1.333 0.00 0.00 +0.165 C ATOM 7 C LIG 1 1.448 -1.359 1.536 0.00 0.00 +0.031 C ATOM 8 C LIG 1 0.217 -0.872 0.794 0.00 0.00 +0.042 C ATOM 9 C LIG 1 -1.722 -2.264 -0.097 0.00 0.00 +0.054 C ATOM 10 C LIG 1 -2.842 -1.240 -0.242 0.00 0.00 +0.111 C ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -7.679 -0.635 0.493 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -7.133 -1.259 1.591 0.00 0.00 +0.121 A ATOM 13 N LIG 1 -5.809 -1.421 1.788 0.00 0.00 -0.222 NA ATOM 14 C LIG 1 -4.973 -0.958 0.842 0.00 0.00 +0.218 A ATOM 15 N LIG 1 -5.416 -0.320 -0.256 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 -6.747 -0.172 -0.409 0.00 0.00 +0.121 A BRANCH 11 20 ATOM 17 C LIG 1 -12.140 -0.960 -0.502 0.00 0.00 +0.024 C ATOM 18 C LIG 1 -10.997 -0.442 -1.394 0.00 0.00 +0.059 C ATOM 19 N LIG 1 -9.647 -0.948 -1.008 0.00 0.00 -0.282 NA ATOM 20 C LIG 1 -9.164 -0.451 0.320 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -9.541 0.996 0.501 0.00 0.00 +0.042 A ATOM 22 N LIG 1 -9.107 1.818 1.510 0.00 0.00 -0.356 N ATOM 23 H LIG 1 -8.445 1.568 2.232 0.00 0.00 +0.166 HD ATOM 24 C LIG 1 -9.684 3.064 1.383 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -10.506 3.032 0.254 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -11.213 4.197 -0.102 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -11.076 5.349 0.682 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -10.248 5.352 1.802 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -9.535 4.209 2.175 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -10.404 1.725 -0.290 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -11.036 1.115 -1.487 0.00 0.00 +0.056 C BRANCH 19 32 ATOM 32 C LIG 1 -9.510 -2.425 -1.117 0.00 0.00 +0.157 C BRANCH 32 33 ATOM 33 C LIG 1 -9.897 -3.086 -2.449 0.00 0.00 +0.355 C ATOM 34 F LIG 1 -9.160 -2.578 -3.466 0.00 0.00 -0.208 F ATOM 35 F LIG 1 -9.607 -4.413 -2.387 0.00 0.00 -0.208 F ENDBRANCH 32 33 ENDBRANCH 19 32 ENDBRANCH 11 20 ENDBRANCH 1 14 BRANCH 7 36 ATOM 36 C LIG 1 2.790 -0.751 1.109 0.00 0.00 +0.090 C BRANCH 36 37 ATOM 37 N LIG 1 3.048 -0.925 -0.328 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 4.283 -1.689 -0.611 0.00 0.00 +0.110 C ATOM 39 C LIG 1 5.607 -0.927 -0.352 0.00 0.00 +0.125 C ATOM 40 N LIG 1 5.612 0.376 -1.056 0.00 0.00 -0.318 N ATOM 41 C LIG 1 6.888 0.981 -1.039 0.00 0.00 +0.073 A ATOM 42 C LIG 1 8.051 0.201 -0.797 0.00 0.00 +0.147 A ATOM 43 O LIG 1 8.041 -1.147 -0.527 0.00 0.00 -0.488 OA ATOM 44 C LIG 1 9.296 0.805 -0.767 0.00 0.00 +0.025 A ATOM 45 C LIG 1 10.636 0.203 -0.518 0.00 0.00 +0.148 C ATOM 46 N LIG 1 11.531 1.345 -0.684 0.00 0.00 -0.281 N ATOM 47 C LIG 1 10.835 2.527 -0.879 0.00 0.00 +0.248 C ATOM 48 O LIG 1 11.279 3.656 -0.955 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 9.416 2.170 -0.982 0.00 0.00 +0.045 A ATOM 50 C LIG 1 8.329 2.973 -1.249 0.00 0.00 +0.015 A ATOM 51 C LIG 1 7.068 2.364 -1.291 0.00 0.00 +0.027 A ATOM 52 C LIG 1 4.408 1.197 -0.830 0.00 0.00 +0.121 C ATOM 53 C LIG 1 6.790 -1.762 -0.849 0.00 0.00 +0.252 C ATOM 54 C LIG 1 3.118 0.365 -1.051 0.00 0.00 +0.103 C BRANCH 46 55 ATOM 55 C LIG 1 12.942 1.320 -0.316 0.00 0.00 +0.163 C ATOM 56 C LIG 1 13.145 1.150 1.200 0.00 0.00 +0.240 C ATOM 57 O LIG 1 12.253 1.255 2.039 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 14.430 0.851 1.592 0.00 0.00 -0.255 N ATOM 59 H LIG 1 14.538 0.712 2.588 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 15.351 0.182 0.824 0.00 0.00 +0.219 C ATOM 61 O LIG 1 16.269 -0.448 1.340 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 15.181 0.292 -0.671 0.00 0.00 +0.098 C ATOM 63 C LIG 1 13.711 0.226 -1.053 0.00 0.00 +0.041 C ENDBRANCH 46 55 ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 7