REMARK Name = BDB040823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.702 -0.014 1.747 0.00 0.00 +0.111 C ATOM 2 C LIG 1 -1.701 -1.064 1.220 0.00 0.00 +0.129 C ATOM 3 N LIG 1 -2.599 0.029 0.959 0.00 0.00 -0.326 N ATOM 4 C LIG 1 -1.944 0.884 1.911 0.00 0.00 +0.129 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.976 -0.044 0.677 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -4.536 -1.197 0.117 0.00 0.00 +0.062 A ATOM 7 C LIG 1 -5.899 -1.255 -0.176 0.00 0.00 +0.132 A ATOM 8 F LIG 1 -6.394 -2.386 -0.699 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -6.749 -0.176 0.066 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -6.181 0.972 0.617 0.00 0.00 +0.132 A ATOM 11 F LIG 1 -6.951 2.038 0.877 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.820 1.046 0.916 0.00 0.00 +0.062 A BRANCH 9 13 ATOM 13 C LIG 1 -8.225 -0.231 -0.260 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -8.484 -0.540 -1.733 0.00 0.00 +0.227 C ATOM 15 O LIG 1 -7.759 -0.148 -2.645 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 -9.639 -1.229 -2.019 0.00 0.00 -0.256 N ATOM 17 H LIG 1 -9.812 -1.408 -2.999 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 -10.648 -1.580 -1.159 0.00 0.00 +0.219 C ATOM 19 O LIG 1 -11.693 -2.074 -1.573 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -10.435 -1.252 0.298 0.00 0.00 +0.097 C ATOM 21 C LIG 1 -8.954 -1.232 0.643 0.00 0.00 +0.027 C ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 23 ATOM 22 C LIG 1 1.428 -0.210 0.472 0.00 0.00 +0.401 C ATOM 23 N LIG 1 0.276 0.462 0.743 0.00 0.00 -0.275 N ATOM 24 H LIG 1 0.016 1.154 0.052 0.00 0.00 +0.152 HD ATOM 25 O LIG 1 1.840 -1.184 1.084 0.00 0.00 -0.226 OA BRANCH 22 26 ATOM 26 O LIG 1 2.047 0.363 -0.588 0.00 0.00 -0.444 OA BRANCH 26 32 ATOM 27 C LIG 1 6.618 1.902 1.064 0.00 0.00 +0.140 C ATOM 28 N LIG 1 7.179 1.192 -0.085 0.00 0.00 -0.258 N ATOM 29 C LIG 1 6.390 1.028 -1.235 0.00 0.00 +0.309 C ATOM 30 N LIG 1 5.037 0.833 -0.999 0.00 0.00 -0.278 N ATOM 31 C LIG 1 4.490 -0.147 -0.053 0.00 0.00 +0.155 C ATOM 32 C LIG 1 3.278 -0.287 -0.989 0.00 0.00 +0.213 C ATOM 33 C LIG 1 4.095 0.451 -2.057 0.00 0.00 +0.155 C ATOM 34 O LIG 1 6.817 1.046 -2.389 0.00 0.00 -0.252 OA BRANCH 28 35 ATOM 35 C LIG 1 8.584 0.859 -0.061 0.00 0.00 +0.038 A ATOM 36 C LIG 1 9.400 1.207 1.032 0.00 0.00 +0.025 A ATOM 37 C LIG 1 10.760 0.867 1.073 0.00 0.00 +0.022 A ATOM 38 C LIG 1 11.329 0.158 0.023 0.00 0.00 +0.041 A ATOM 39 CL LIG 1 12.995 -0.261 0.072 0.00 0.00 -0.084 Cl ATOM 40 C LIG 1 10.547 -0.219 -1.060 0.00 0.00 +0.022 A ATOM 41 C LIG 1 9.188 0.123 -1.095 0.00 0.00 +0.025 A ENDBRANCH 28 35 ENDBRANCH 26 32 ENDBRANCH 22 26 ENDBRANCH 1 23 TORSDOF 6