REMARK Name = BDB040788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.069 0.724 -0.074 0.00 0.00 -0.326 N ATOM 2 C LIG 1 0.174 0.116 0.330 0.00 0.00 +0.129 C ATOM 3 C LIG 1 0.818 1.509 0.173 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -0.625 2.039 0.310 0.00 0.00 +0.129 C ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -4.981 -0.895 0.349 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -4.766 0.480 0.262 0.00 0.00 +0.132 A ATOM 7 F LIG 1 -5.806 1.325 0.286 0.00 0.00 -0.205 F ATOM 8 C LIG 1 -3.486 1.018 0.126 0.00 0.00 +0.062 A ATOM 9 C LIG 1 -2.363 0.188 0.074 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -2.568 -1.194 0.134 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -3.854 -1.716 0.270 0.00 0.00 +0.132 A ATOM 12 F LIG 1 -4.000 -3.048 0.312 0.00 0.00 -0.205 F BRANCH 5 19 ATOM 13 O LIG 1 -9.476 0.851 -0.900 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 -8.581 0.103 -0.516 0.00 0.00 +0.219 C ATOM 15 N LIG 1 -8.355 -0.101 0.822 0.00 0.00 -0.256 N ATOM 16 H LIG 1 -8.941 0.435 1.447 0.00 0.00 +0.157 HD ATOM 17 C LIG 1 -7.286 -0.734 1.408 0.00 0.00 +0.227 C ATOM 18 O LIG 1 -7.089 -0.631 2.618 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -6.354 -1.517 0.493 0.00 0.00 +0.111 C ATOM 20 C LIG 1 -7.021 -1.822 -0.852 0.00 0.00 +0.027 C ATOM 21 C LIG 1 -7.636 -0.580 -1.474 0.00 0.00 +0.097 C ENDBRANCH 5 19 ENDBRANCH 1 9 BRANCH 3 22 ATOM 22 N LIG 1 1.374 1.736 -1.139 0.00 0.00 -0.292 N ATOM 23 H LIG 1 0.690 1.631 -1.885 0.00 0.00 +0.151 HD BRANCH 22 24 ATOM 24 C LIG 1 2.617 1.359 -1.488 0.00 0.00 +0.308 A ATOM 25 O LIG 1 3.533 1.154 -0.495 0.00 0.00 -0.405 OA ATOM 26 C LIG 1 4.646 0.790 -1.208 0.00 0.00 +0.250 A ATOM 27 N LIG 1 4.427 0.767 -2.507 0.00 0.00 -0.106 NA ATOM 28 N LIG 1 3.110 1.139 -2.686 0.00 0.00 -0.092 NA BRANCH 26 29 ATOM 29 C LIG 1 5.857 0.488 -0.457 0.00 0.00 +0.039 A ATOM 30 C LIG 1 7.015 0.084 -1.137 0.00 0.00 +0.017 A ATOM 31 C LIG 1 8.197 -0.216 -0.445 0.00 0.00 +0.047 A ATOM 32 C LIG 1 8.239 -0.116 0.945 0.00 0.00 +0.130 A ATOM 33 C LIG 1 7.089 0.287 1.630 0.00 0.00 +0.047 A ATOM 34 C LIG 1 5.910 0.586 0.939 0.00 0.00 +0.017 A BRANCH 32 35 ATOM 35 O LIG 1 9.313 -0.374 1.747 0.00 0.00 -0.406 OA BRANCH 35 36 ATOM 36 C LIG 1 10.518 -0.788 1.127 0.00 0.00 +0.575 C ATOM 37 F LIG 1 10.347 -1.947 0.456 0.00 0.00 -0.133 F ATOM 38 F LIG 1 11.450 -0.992 2.085 0.00 0.00 -0.133 F ATOM 39 F LIG 1 10.983 0.158 0.284 0.00 0.00 -0.133 F ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 26 29 ENDBRANCH 22 24 ENDBRANCH 3 22 TORSDOF 7