REMARK Name = BDB021603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.202 0.580 -0.630 0.00 0.00 +0.124 A ATOM 2 C LIG 1 -1.555 0.367 0.582 0.00 0.00 +0.092 A ATOM 3 C LIG 1 -0.285 0.917 0.846 0.00 0.00 +0.136 A ATOM 4 O LIG 1 0.127 0.583 2.103 0.00 0.00 -0.490 OA ATOM 5 C LIG 1 1.310 1.161 2.626 0.00 0.00 +0.248 C ATOM 6 C LIG 1 2.506 0.848 1.750 0.00 0.00 +0.149 C ATOM 7 N LIG 1 2.698 1.918 0.784 0.00 0.00 -0.292 N ATOM 8 C LIG 1 1.704 2.327 -0.097 0.00 0.00 +0.250 C ATOM 9 O LIG 1 1.941 3.228 -0.906 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 0.358 1.671 -0.147 0.00 0.00 +0.079 A ATOM 11 C LIG 1 -0.316 1.852 -1.382 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.577 1.307 -1.628 0.00 0.00 +0.046 A ENDROOT BRANCH 1 13 ATOM 13 O LIG 1 -3.414 -0.015 -0.831 0.00 0.00 -0.489 OA BRANCH 13 17 ATOM 14 C LIG 1 -7.336 -0.052 -0.344 0.00 0.00 +0.057 C ATOM 15 C LIG 1 -6.435 -0.595 -1.493 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -5.447 0.435 -2.038 0.00 0.00 +0.046 C ATOM 17 C LIG 1 -4.491 0.933 -0.944 0.00 0.00 +0.174 C ATOM 18 C LIG 1 -5.179 1.053 0.426 0.00 0.00 +0.046 C ATOM 19 C LIG 1 -6.685 1.215 0.271 0.00 0.00 +0.022 C BRANCH 14 21 ATOM 20 C LIG 1 -8.227 -0.701 1.863 0.00 0.00 +0.105 C ATOM 21 N LIG 1 -7.619 -1.163 0.610 0.00 0.00 -0.300 NA BRANCH 21 22 ATOM 22 C LIG 1 -8.483 -2.197 -0.014 0.00 0.00 +0.118 C BRANCH 22 23 ATOM 23 C LIG 1 -8.444 -3.556 0.691 0.00 0.00 +0.228 C ATOM 24 F LIG 1 -9.196 -4.439 -0.027 0.00 0.00 -0.248 F ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 14 21 ENDBRANCH 13 17 ENDBRANCH 1 13 BRANCH 7 25 ATOM 25 C LIG 1 4.024 2.560 0.715 0.00 0.00 +0.140 C BRANCH 25 26 ATOM 26 C LIG 1 4.892 2.158 -0.505 0.00 0.00 +0.146 C BRANCH 26 27 ATOM 27 O LIG 1 4.500 2.883 -1.676 0.00 0.00 -0.389 OA ATOM 28 H LIG 1 3.528 3.017 -1.632 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 4.872 0.632 -0.768 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 N LIG 1 5.795 0.154 -1.820 0.00 0.00 -0.295 NA ATOM 31 C LIG 1 7.218 0.275 -1.460 0.00 0.00 +0.120 C ATOM 32 C LIG 1 7.701 -0.749 -0.452 0.00 0.00 -0.030 A ATOM 33 C LIG 1 7.043 -1.986 -0.312 0.00 0.00 -0.042 A ATOM 34 C LIG 1 7.529 -2.932 0.600 0.00 0.00 +0.004 A ATOM 35 C LIG 1 8.674 -2.664 1.350 0.00 0.00 +0.000 A ATOM 36 C LIG 1 9.338 -1.448 1.200 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.781 -2.269 -1.091 0.00 0.00 +0.051 C ATOM 38 C LIG 1 8.857 -0.496 0.300 0.00 0.00 +0.005 A ATOM 39 C LIG 1 5.519 -1.241 -2.205 0.00 0.00 +0.089 C ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 7 25 TORSDOF 10