REMARK Name = BDB011420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.263 -1.052 0.181 0.00 0.00 +0.071 A ATOM 2 N LIG 1 0.370 -0.249 -0.543 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.887 -0.578 -0.130 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -2.274 -0.139 -0.424 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -3.038 -1.085 0.464 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.158 -1.903 1.237 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.408 -2.731 2.093 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.830 -1.559 0.808 0.00 0.00 +0.075 A ATOM 9 C LIG 1 0.512 -1.869 1.049 0.00 0.00 +0.097 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.437 -1.152 0.476 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -5.202 -0.492 -0.417 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -6.588 -0.547 -0.420 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -7.310 0.210 -1.433 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -7.312 -1.302 0.506 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -8.539 -1.369 0.516 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -6.478 -2.035 1.506 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -7.283 -2.976 2.704 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -5.141 -1.949 1.471 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.505 1.327 -0.083 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.769 2.251 -1.109 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.967 3.603 -0.818 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.902 4.046 0.500 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.142 5.712 0.855 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.642 3.148 1.532 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.443 1.796 1.242 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.583 -0.294 0.780 0.00 0.00 +0.228 A ATOM 27 C LIG 1 2.717 -1.041 0.007 0.00 0.00 +0.079 A ATOM 28 C LIG 1 3.348 -1.838 -0.918 0.00 0.00 +0.129 A ATOM 29 N LIG 1 4.682 -1.850 -1.113 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 5.445 -1.064 -0.333 0.00 0.00 +0.220 A ATOM 31 N LIG 1 4.920 -0.280 0.622 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 6.828 -1.085 -0.501 0.00 0.00 -0.306 N ATOM 33 C LIG 1 7.529 0.078 0.016 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.284 -1.623 -1.772 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 3.974 1.222 2.531 0.00 0.00 +0.279 C ATOM 36 O LIG 1 3.021 0.434 1.820 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 0.660 0.789 -1.535 0.00 0.00 +0.081 C ATOM 38 C LIG 1 1.260 2.045 -0.906 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.470 0.307 -2.739 0.00 0.00 +0.030 C ENDBRANCH 2 37 BRANCH 9 40 ATOM 40 C LIG 1 1.020 -2.855 1.989 0.00 0.00 +0.340 C ATOM 41 O LIG 1 0.616 -4.006 2.042 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 1.987 -2.384 2.816 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 2.137 -1.426 2.697 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 9 40 TORSDOF 8