REMARK Name = BDB035408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.781 -0.867 0.385 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -2.381 -1.012 0.486 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.529 0.090 0.477 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -2.024 1.335 0.385 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -3.348 1.521 0.291 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -4.242 0.454 0.291 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.131 -0.077 0.559 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.795 0.965 0.521 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.662 2.169 0.404 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.122 0.347 0.652 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.362 0.958 0.669 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.496 0.145 0.811 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.340 -1.258 0.912 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.069 -1.867 0.893 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.964 -1.031 0.760 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.509 -1.371 0.700 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.907 -3.360 0.992 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.042 -3.721 1.979 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.410 -3.897 -0.155 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.068 -4.021 1.248 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.877 0.765 0.810 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.333 0.981 -0.562 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.143 0.142 -1.109 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.731 1.453 -0.632 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.711 0.257 -0.486 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.657 0.057 -2.013 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.121 1.497 -2.139 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.019 2.729 0.133 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.743 -2.160 0.392 0.00 0.00 +0.056 C ATOM 30 C LIG 1 -6.300 -1.990 0.473 0.00 0.00 +0.022 C ATOM 31 C LIG 1 -6.178 -2.087 2.012 0.00 0.00 -0.012 C ATOM 32 C LIG 1 -7.300 -2.803 2.736 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -4.879 -2.894 1.779 0.00 0.00 +0.022 C BRANCH 29 36 ATOM 34 C LIG 1 -5.340 -2.012 -2.766 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -4.574 -3.031 -2.103 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -4.304 -3.140 -0.767 0.00 0.00 +0.144 A ATOM 37 N LIG 1 -3.531 -4.190 -0.573 0.00 0.00 -0.134 NA ATOM 38 N LIG 1 -3.310 -4.784 -1.792 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -3.942 -4.078 -2.700 0.00 0.00 +0.224 A ENDBRANCH 29 36 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -3.859 2.837 0.234 0.00 0.00 -0.326 N ATOM 41 H LIG 1 -4.513 2.900 -0.541 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -2.976 3.969 0.321 0.00 0.00 +0.083 C ATOM 43 C LIG 1 -2.221 4.279 -0.986 0.00 0.00 +0.098 C ATOM 44 C LIG 1 -2.515 5.771 -0.718 0.00 0.00 +0.252 C ATOM 45 F LIG 1 -2.834 6.510 -1.805 0.00 0.00 -0.206 F ATOM 46 F LIG 1 -1.558 6.454 -0.050 0.00 0.00 -0.206 F ATOM 47 C LIG 1 -3.716 5.308 0.140 0.00 0.00 +0.098 C ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 9