REMARK Name = BDB055986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.234 1.765 -1.149 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.785 2.974 -0.497 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 1.554 2.939 0.496 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 2.803 2.856 -0.497 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.312 1.830 -1.332 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -0.715 0.658 -2.046 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -1.595 0.832 -2.443 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.104 1.936 -0.011 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 -2.603 2.290 -0.154 0.00 0.00 +0.077 C BRANCH 9 10 ATOM 10 C LIG 1 -3.341 1.141 -0.831 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -3.776 0.169 0.041 0.00 0.00 -0.314 N ATOM 12 H LIG 1 -3.356 0.150 0.963 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -3.470 1.076 -2.050 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -4.297 -1.103 -0.428 0.00 0.00 +0.113 C BRANCH 14 15 ATOM 15 C LIG 1 -5.500 -1.658 0.393 0.00 0.00 +0.009 C BRANCH 15 16 ATOM 16 C LIG 1 -6.841 -1.001 -0.054 0.00 0.00 +0.007 C ATOM 17 C LIG 1 -6.904 0.521 -0.026 0.00 0.00 +0.004 C ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 -5.556 -3.191 0.067 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -6.684 -3.986 0.715 0.00 0.00 +0.004 C ENDBRANCH 15 18 BRANCH 15 20 ATOM 20 C LIG 1 -5.296 -1.445 1.912 0.00 0.00 +0.164 C BRANCH 20 21 ATOM 21 O LIG 1 -4.055 -1.996 2.342 0.00 0.00 -0.394 OA ATOM 22 H LIG 1 -4.089 -2.049 3.313 0.00 0.00 +0.209 HD ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 24 ATOM 23 C LIG 1 -4.257 4.130 -0.735 0.00 0.00 +0.004 C ATOM 24 C LIG 1 -2.828 3.622 -0.889 0.00 0.00 +0.009 C ENDBRANCH 9 24 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 1.707 0.472 -0.411 0.00 0.00 +0.106 C BRANCH 25 26 ATOM 26 N LIG 1 3.168 0.463 -0.111 0.00 0.00 -0.286 NA ATOM 27 C LIG 1 3.574 -0.533 0.917 0.00 0.00 +0.033 C ATOM 28 C LIG 1 3.265 -1.997 0.543 0.00 0.00 +0.029 C ATOM 29 C LIG 1 2.894 -0.228 2.275 0.00 0.00 +0.029 C ATOM 30 C LIG 1 5.096 -0.348 1.151 0.00 0.00 +0.135 C ATOM 31 N LIG 1 5.912 -0.478 -0.057 0.00 0.00 -0.267 N ATOM 32 C LIG 1 5.443 0.106 -1.236 0.00 0.00 +0.234 C ATOM 33 O LIG 1 6.163 0.365 -2.206 0.00 0.00 -0.274 OA ATOM 34 C LIG 1 3.925 0.274 -1.378 0.00 0.00 +0.181 C BRANCH 31 35 ATOM 35 C LIG 1 7.318 -0.662 0.161 0.00 0.00 +0.055 A ATOM 36 C LIG 1 7.833 -1.839 0.737 0.00 0.00 +0.062 A ATOM 37 CL LIG 1 6.843 -3.218 1.084 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 9.206 -1.971 0.979 0.00 0.00 +0.022 A ATOM 39 C LIG 1 10.082 -0.940 0.644 0.00 0.00 +0.002 A ATOM 40 C LIG 1 9.589 0.221 0.057 0.00 0.00 +0.002 A ATOM 41 C LIG 1 8.219 0.358 -0.186 0.00 0.00 +0.025 A ENDBRANCH 31 35 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 16