REMARK Name = BDB019931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.656 1.419 0.262 0.00 0.00 -0.014 A ATOM 2 C LIG 1 -0.394 1.919 0.608 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.770 1.341 0.089 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.681 0.267 -0.806 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -0.571 -0.254 -1.167 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.728 0.331 -0.625 0.00 0.00 +0.014 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -2.774 3.977 -0.809 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -3.422 3.222 0.321 0.00 0.00 -0.037 A ATOM 9 C LIG 1 -2.879 2.014 0.818 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -3.543 1.369 1.881 0.00 0.00 +0.134 A ATOM 11 F LIG 1 -3.053 0.222 2.378 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.699 1.887 2.450 0.00 0.00 +0.077 A ATOM 13 C LIG 1 -5.211 3.075 1.957 0.00 0.00 +0.126 A ATOM 14 F LIG 1 -6.322 3.590 2.498 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -4.588 3.745 0.908 0.00 0.00 +0.042 A ENDBRANCH 1 9 BRANCH 3 16 ATOM 16 C LIG 1 2.082 1.916 0.489 0.00 0.00 +0.244 C ATOM 17 N LIG 1 3.139 1.034 0.544 0.00 0.00 -0.307 N ATOM 18 H LIG 1 2.934 0.044 0.580 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 2.176 3.103 0.777 0.00 0.00 -0.270 OA BRANCH 17 20 ATOM 20 C LIG 1 4.412 1.469 1.066 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 C LIG 1 5.473 0.433 0.803 0.00 0.00 -0.029 A ATOM 22 C LIG 1 5.786 -0.532 1.772 0.00 0.00 +0.026 A ATOM 23 C LIG 1 6.751 -1.512 1.516 0.00 0.00 +0.060 A ATOM 24 CL LIG 1 7.076 -2.663 2.763 0.00 0.00 -0.082 Cl ATOM 25 C LIG 1 7.408 -1.539 0.281 0.00 0.00 +0.059 A ATOM 26 CL LIG 1 8.606 -2.721 -0.108 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 7.094 -0.586 -0.692 0.00 0.00 +0.022 A ATOM 28 C LIG 1 6.129 0.392 -0.434 0.00 0.00 +0.007 A ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 3 16 BRANCH 5 29 ATOM 29 C LIG 1 -0.671 -1.401 -2.152 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 N LIG 1 -1.394 -2.527 -1.600 0.00 0.00 -0.313 N ATOM 31 C LIG 1 -2.731 -2.852 -1.868 0.00 0.00 +0.204 A ATOM 32 N LIG 1 -3.582 -2.276 -2.639 0.00 0.00 -0.268 NA ATOM 33 H LIG 1 -3.154 -1.476 -3.100 0.00 0.00 +0.190 HD ATOM 34 N LIG 1 -2.974 -3.978 -1.077 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -4.279 -4.572 -0.933 0.00 0.00 +0.152 C ATOM 36 C LIG 1 -1.850 -4.282 -0.325 0.00 0.00 +0.106 A ATOM 37 C LIG 1 -0.887 -3.409 -0.649 0.00 0.00 +0.107 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 6