REMARK Name = BDB061365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.636 -1.132 -0.586 0.00 0.00 +0.128 A ATOM 2 N LIG 1 -0.672 -2.071 -0.572 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 0.601 -1.674 -0.588 0.00 0.00 +0.219 A ATOM 4 N LIG 1 0.975 -0.402 -0.635 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 0.027 0.543 -0.722 0.00 0.00 +0.131 A ATOM 6 C LIG 1 -1.306 0.207 -0.685 0.00 0.00 +0.087 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -5.502 -2.765 0.453 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 -4.671 -3.369 -0.618 0.00 0.00 +0.103 C ATOM 9 C LIG 1 -3.170 -2.997 -0.576 0.00 0.00 +0.122 C ATOM 10 N LIG 1 -2.991 -1.530 -0.558 0.00 0.00 -0.313 N ATOM 11 C LIG 1 -3.793 -0.851 0.484 0.00 0.00 +0.122 C ATOM 12 C LIG 1 -5.274 -1.302 0.424 0.00 0.00 +0.103 C BRANCH 7 14 ATOM 13 C LIG 1 -6.221 -2.986 2.828 0.00 0.00 +0.020 C ATOM 14 C LIG 1 -5.206 -3.374 1.758 0.00 0.00 +0.081 C ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 3 15 ATOM 15 N LIG 1 1.533 -2.685 -0.552 0.00 0.00 -0.309 N ATOM 16 H LIG 1 1.062 -3.538 -0.833 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 2.928 -2.545 -0.955 0.00 0.00 +0.092 C ATOM 18 C LIG 1 3.739 -1.525 -0.144 0.00 0.00 +0.130 C ATOM 19 N LIG 1 3.913 -0.358 -1.009 0.00 0.00 -0.296 N ATOM 20 C LIG 1 3.899 0.946 -0.534 0.00 0.00 +0.247 C ATOM 21 O LIG 1 3.495 1.906 -1.188 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 3.431 -0.633 -2.354 0.00 0.00 +0.110 C ATOM 23 C LIG 1 3.138 -2.127 -2.408 0.00 0.00 +0.043 C BRANCH 20 24 ATOM 24 C LIG 1 4.375 1.197 0.846 0.00 0.00 +0.040 A ATOM 25 C LIG 1 3.608 2.010 1.685 0.00 0.00 +0.053 A ATOM 26 C LIG 1 4.056 2.271 2.975 0.00 0.00 +0.142 A ATOM 27 F LIG 1 3.306 3.045 3.773 0.00 0.00 -0.204 F ATOM 28 C LIG 1 5.263 1.741 3.432 0.00 0.00 +0.076 A ATOM 29 CL LIG 1 5.817 2.066 5.029 0.00 0.00 -0.081 Cl ATOM 30 C LIG 1 6.039 0.944 2.588 0.00 0.00 +0.023 A ATOM 31 C LIG 1 5.598 0.675 1.290 0.00 0.00 +0.014 A ENDBRANCH 20 24 ENDBRANCH 15 17 ENDBRANCH 3 15 BRANCH 5 32 ATOM 32 N LIG 1 0.506 1.846 -0.869 0.00 0.00 -0.283 N ATOM 33 H LIG 1 1.520 1.810 -0.983 0.00 0.00 +0.155 HD BRANCH 32 34 ATOM 34 C LIG 1 -0.104 3.047 -0.894 0.00 0.00 +0.146 A ATOM 35 N LIG 1 -1.398 3.323 -0.710 0.00 0.00 -0.158 NA ATOM 36 N LIG 1 -1.478 4.656 -0.827 0.00 0.00 -0.280 N ATOM 37 H LIG 1 -2.389 5.091 -0.726 0.00 0.00 +0.189 HD ATOM 38 C LIG 1 -0.279 5.262 -1.070 0.00 0.00 +0.035 A ATOM 39 C LIG 1 -0.142 6.724 -1.229 0.00 0.00 +0.065 C ATOM 40 C LIG 1 0.636 4.235 -1.119 0.00 0.00 +0.068 A ENDBRANCH 32 34 ENDBRANCH 5 32 TORSDOF 7