REMARK Name = BDB022570 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.604 0.845 0.393 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.279 0.339 1.676 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.059 0.053 2.014 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.098 0.141 1.078 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.760 0.556 -0.213 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.556 0.906 -0.543 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.140 3.810 -2.965 0.00 0.00 +0.104 C ATOM 8 N LIG 1 -4.838 3.380 -1.756 0.00 0.00 -0.304 NA ATOM 9 C LIG 1 -4.755 1.929 -1.520 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.350 1.322 -1.294 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -2.872 1.395 0.101 0.00 0.00 -0.327 N ATOM 12 C LIG 1 -3.179 2.600 0.897 0.00 0.00 +0.106 C ATOM 13 C LIG 1 -3.152 3.898 0.094 0.00 0.00 +0.034 C ATOM 14 C LIG 1 -4.488 4.194 -0.593 0.00 0.00 +0.085 C ENDBRANCH 1 11 BRANCH 4 15 ATOM 15 C LIG 1 2.486 -0.210 1.433 0.00 0.00 +0.018 A ATOM 16 C LIG 1 3.102 0.274 2.597 0.00 0.00 +0.131 A ATOM 17 F LIG 1 2.434 1.090 3.428 0.00 0.00 -0.205 F ATOM 18 C LIG 1 4.415 -0.058 2.928 0.00 0.00 +0.039 A ATOM 19 C LIG 1 5.154 -0.892 2.092 0.00 0.00 +0.008 A ATOM 20 C LIG 1 4.580 -1.397 0.919 0.00 0.00 -0.033 A ATOM 21 C LIG 1 3.250 -1.054 0.606 0.00 0.00 +0.016 A BRANCH 20 22 ATOM 22 C LIG 1 5.367 -2.312 0.002 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 N LIG 1 5.471 -1.794 -1.371 0.00 0.00 -0.294 NA ATOM 24 C LIG 1 6.012 -2.819 -2.292 0.00 0.00 +0.113 C ATOM 25 C LIG 1 7.521 -3.071 -2.135 0.00 0.00 +0.175 C ATOM 26 O LIG 1 8.270 -1.858 -2.274 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 7.833 -0.875 -1.329 0.00 0.00 +0.175 C ATOM 28 C LIG 1 6.328 -0.590 -1.471 0.00 0.00 +0.113 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 4 15 BRANCH 2 29 ATOM 29 N LIG 1 -2.206 0.110 2.715 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -1.854 0.207 3.660 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -3.503 -0.305 2.709 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -4.170 -0.196 3.741 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.099 -0.989 1.528 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.574 -2.204 0.906 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -4.233 -2.741 -0.142 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -5.489 -2.137 -0.644 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -6.062 -2.588 -1.627 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -5.962 -1.072 0.076 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -6.843 -0.679 -0.234 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -5.294 -0.512 1.137 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -2.394 -2.913 1.494 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -2.447 -4.253 1.249 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.221 -2.491 0.963 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.299 -2.791 2.841 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7