REMARK Name = BDB032702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.831 -1.142 -0.176 0.00 0.00 -0.251 N ATOM 2 H LIG 1 -0.022 -1.564 0.260 0.00 0.00 +0.158 HD ATOM 3 C LIG 1 -0.508 -0.199 -1.110 0.00 0.00 +0.405 C ATOM 4 O LIG 1 -1.257 0.452 -1.819 0.00 0.00 -0.226 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -5.940 -3.100 1.607 0.00 0.00 +0.045 C ATOM 6 C LIG 1 -4.610 -2.574 1.134 0.00 0.00 -0.028 A ATOM 7 C LIG 1 -4.555 -1.519 0.190 0.00 0.00 -0.027 A ATOM 8 C LIG 1 -3.298 -1.047 -0.256 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -2.104 -1.577 0.226 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -2.163 -2.596 1.176 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.395 -3.088 1.625 0.00 0.00 +0.046 A ATOM 12 CL LIG 1 -3.331 -4.348 2.812 0.00 0.00 -0.083 Cl BRANCH 7 13 ATOM 13 C LIG 1 -5.797 -0.854 -0.394 0.00 0.00 +0.120 C BRANCH 13 14 ATOM 14 N LIG 1 -5.831 0.588 -0.142 0.00 0.00 -0.293 NA ATOM 15 C LIG 1 -6.701 1.339 -1.071 0.00 0.00 +0.116 C ATOM 16 C LIG 1 -8.110 1.694 -0.537 0.00 0.00 +0.133 C ATOM 17 O LIG 1 -7.948 2.413 0.704 0.00 0.00 -0.371 OA ATOM 18 C LIG 1 -7.540 1.367 1.610 0.00 0.00 +0.133 C ATOM 19 C LIG 1 -8.562 0.271 1.337 0.00 0.00 +0.035 C ATOM 20 C LIG 1 -8.932 0.478 -0.126 0.00 0.00 +0.035 C ATOM 21 C LIG 1 -6.081 0.969 1.265 0.00 0.00 +0.116 C ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 9 BRANCH 3 22 ATOM 22 O LIG 1 0.846 -0.090 -1.141 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 1.324 0.894 -2.064 0.00 0.00 +0.269 C BRANCH 23 24 ATOM 24 C LIG 1 2.834 0.954 -1.992 0.00 0.00 -0.010 A ATOM 25 C LIG 1 3.493 0.926 -0.753 0.00 0.00 +0.020 A ATOM 26 C LIG 1 4.872 1.011 -0.752 0.00 0.00 +0.042 A ATOM 27 C LIG 1 5.798 0.993 0.384 0.00 0.00 +0.248 C ATOM 28 N LIG 1 7.088 1.002 -0.138 0.00 0.00 -0.282 N ATOM 29 C LIG 1 7.069 1.251 -1.580 0.00 0.00 +0.144 C ATOM 30 O LIG 1 5.454 0.983 1.550 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 5.621 1.144 -1.917 0.00 0.00 -0.018 A ATOM 32 C LIG 1 4.991 1.194 -3.147 0.00 0.00 +0.006 A ATOM 33 C LIG 1 3.593 1.099 -3.178 0.00 0.00 +0.007 A BRANCH 28 34 ATOM 34 C LIG 1 8.275 1.245 0.691 0.00 0.00 +0.163 C ATOM 35 C LIG 1 9.571 1.245 -0.138 0.00 0.00 +0.240 C ATOM 36 O LIG 1 9.880 2.169 -0.889 0.00 0.00 -0.273 OA ATOM 37 N LIG 1 10.309 0.085 -0.134 0.00 0.00 -0.255 N ATOM 38 H LIG 1 11.099 0.067 -0.764 0.00 0.00 +0.158 HD ATOM 39 C LIG 1 9.940 -1.131 0.383 0.00 0.00 +0.219 C ATOM 40 O LIG 1 10.543 -2.154 0.071 0.00 0.00 -0.275 OA ATOM 41 C LIG 1 8.729 -1.149 1.283 0.00 0.00 +0.098 C ATOM 42 C LIG 1 8.439 0.238 1.837 0.00 0.00 +0.041 C ENDBRANCH 28 34 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 7