REMARK Name = BDB030701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.614 0.475 -0.338 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -3.194 1.749 -0.548 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -2.358 2.838 -0.821 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.971 2.673 -0.884 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.400 1.410 -0.672 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -1.228 0.308 -0.400 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -4.607 1.862 -0.464 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -5.030 2.663 0.711 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -6.575 2.679 0.812 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -7.284 3.120 -0.413 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -7.167 4.563 -0.612 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.768 2.363 -1.576 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -5.226 2.343 -1.721 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.008 1.232 -0.724 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.591 0.025 -0.516 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.905 0.164 -0.613 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.174 1.478 -0.893 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.984 2.169 -0.969 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.518 2.009 -1.065 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.505 1.062 -0.910 0.00 0.00 -0.310 N ATOM 21 H LIG 1 5.210 0.157 -0.555 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.731 3.191 -1.317 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.914 1.389 -0.867 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.751 0.484 -1.770 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.712 -1.005 -1.394 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.125 -1.287 -0.012 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 7.882 -2.702 0.354 0.00 0.00 +0.112 C ATOM 28 C LIG 1 9.137 -3.583 0.267 0.00 0.00 +0.175 C ATOM 29 O LIG 1 10.203 -3.135 1.117 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 10.153 -1.728 1.389 0.00 0.00 +0.175 C ATOM 31 C LIG 1 9.542 -0.928 0.229 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -3.273 -1.901 0.097 0.00 0.00 +0.252 C ATOM 33 N LIG 1 -3.532 -0.563 -0.063 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -4.489 -0.207 -0.052 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -2.200 -2.477 -0.017 0.00 0.00 -0.270 OA BRANCH 32 40 ATOM 36 C LIG 1 -7.795 -5.232 0.913 0.00 0.00 +0.088 C ATOM 37 C LIG 1 -6.589 -4.363 0.736 0.00 0.00 +0.127 A ATOM 38 N LIG 1 -6.384 -3.381 1.635 0.00 0.00 -0.228 NA ATOM 39 C LIG 1 -5.292 -2.575 1.464 0.00 0.00 +0.159 A ATOM 40 C LIG 1 -4.452 -2.729 0.376 0.00 0.00 +0.085 A ATOM 41 C LIG 1 -4.738 -3.773 -0.478 0.00 0.00 +0.128 A ATOM 42 N LIG 1 -5.803 -4.589 -0.329 0.00 0.00 -0.240 NA BRANCH 39 43 ATOM 43 C LIG 1 -5.024 -1.504 2.501 0.00 0.00 +0.435 C ATOM 44 F LIG 1 -5.358 -0.259 2.052 0.00 0.00 -0.164 F ATOM 45 F LIG 1 -5.729 -1.670 3.657 0.00 0.00 -0.164 F ATOM 46 F LIG 1 -3.719 -1.429 2.883 0.00 0.00 -0.164 F ENDBRANCH 39 43 ENDBRANCH 32 40 ENDBRANCH 1 33 TORSDOF 10