REMARK Name = BDB040757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.715 -2.519 -0.803 0.00 0.00 +0.111 C ATOM 2 C LIG 1 -2.122 -2.494 -1.432 0.00 0.00 +0.129 C ATOM 3 N LIG 1 -2.411 -1.382 -0.569 0.00 0.00 -0.326 N ATOM 4 C LIG 1 -1.367 -1.739 0.355 0.00 0.00 +0.129 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.674 -0.840 -0.263 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -4.754 -0.990 -1.138 0.00 0.00 +0.062 A ATOM 7 C LIG 1 -5.998 -0.437 -0.833 0.00 0.00 +0.132 A ATOM 8 F LIG 1 -7.008 -0.618 -1.696 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -6.212 0.287 0.340 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -5.128 0.439 1.202 0.00 0.00 +0.132 A ATOM 11 F LIG 1 -5.278 1.120 2.348 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -3.878 -0.108 0.912 0.00 0.00 +0.062 A BRANCH 9 13 ATOM 13 C LIG 1 -7.557 0.895 0.671 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -8.044 1.855 -0.412 0.00 0.00 +0.227 C ATOM 15 O LIG 1 -7.293 2.570 -1.072 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 -9.407 1.953 -0.574 0.00 0.00 -0.256 N ATOM 17 H LIG 1 -9.719 2.610 -1.276 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 -10.392 1.377 0.187 0.00 0.00 +0.219 C ATOM 19 O LIG 1 -11.574 1.659 0.015 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -9.936 0.453 1.288 0.00 0.00 +0.097 C ATOM 21 C LIG 1 -8.603 -0.192 0.944 0.00 0.00 +0.027 C ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 23 ATOM 22 C LIG 1 1.594 -1.640 -1.108 0.00 0.00 +0.401 C ATOM 23 N LIG 1 0.314 -1.764 -1.553 0.00 0.00 -0.275 N ATOM 24 H LIG 1 0.060 -1.140 -2.308 0.00 0.00 +0.152 HD ATOM 25 O LIG 1 2.053 -2.191 -0.120 0.00 0.00 -0.226 OA BRANCH 22 26 ATOM 26 O LIG 1 2.272 -0.790 -1.917 0.00 0.00 -0.444 OA BRANCH 26 32 ATOM 27 C LIG 1 5.964 2.156 1.376 0.00 0.00 +0.140 C ATOM 28 N LIG 1 6.664 1.132 0.608 0.00 0.00 -0.257 N ATOM 29 C LIG 1 6.313 0.938 -0.738 0.00 0.00 +0.309 C ATOM 30 N LIG 1 4.952 0.933 -0.997 0.00 0.00 -0.278 N ATOM 31 C LIG 1 3.962 0.147 -0.249 0.00 0.00 +0.155 C ATOM 32 C LIG 1 3.662 -0.603 -1.559 0.00 0.00 +0.213 C ATOM 33 C LIG 1 4.379 0.543 -2.290 0.00 0.00 +0.155 C ATOM 34 O LIG 1 7.135 0.794 -1.643 0.00 0.00 -0.252 OA BRANCH 28 35 ATOM 35 C LIG 1 7.992 0.760 1.022 0.00 0.00 +0.056 A ATOM 36 C LIG 1 8.521 -0.523 0.757 0.00 0.00 +0.062 A ATOM 37 CL LIG 1 7.574 -1.814 0.086 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 9.825 -0.854 1.152 0.00 0.00 +0.022 A ATOM 39 C LIG 1 10.612 0.073 1.831 0.00 0.00 +0.002 A ATOM 40 C LIG 1 10.094 1.329 2.131 0.00 0.00 +0.002 A ATOM 41 C LIG 1 8.794 1.666 1.738 0.00 0.00 +0.025 A ENDBRANCH 28 35 ENDBRANCH 26 32 ENDBRANCH 22 26 ENDBRANCH 1 23 TORSDOF 6