REMARK Name = BDB062712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.451 -0.148 1.752 0.00 0.00 -0.293 N ATOM 2 C LIG 1 0.612 0.955 1.819 0.00 0.00 +0.247 C ATOM 3 O LIG 1 0.981 2.068 2.180 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.810 0.750 1.412 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.733 1.775 1.667 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.072 1.649 1.278 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -3.471 0.478 0.619 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -2.555 -0.553 0.354 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -1.214 -0.430 0.758 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.169 -1.473 0.447 0.00 0.00 +0.055 C ATOM 11 C LIG 1 0.913 -1.480 1.519 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -3.033 -1.716 -0.361 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -3.074 -1.996 -1.757 0.00 0.00 +0.173 A ATOM 14 N LIG 1 -3.616 -3.212 -1.978 0.00 0.00 -0.167 NA ATOM 15 N LIG 1 -3.919 -3.675 -0.753 0.00 0.00 -0.273 N ATOM 16 C LIG 1 -4.532 -4.975 -0.619 0.00 0.00 +0.172 C ATOM 17 C LIG 1 -3.594 -2.814 0.252 0.00 0.00 +0.117 A BRANCH 13 18 ATOM 18 C LIG 1 -2.597 -1.089 -2.859 0.00 0.00 +0.437 C ATOM 19 F LIG 1 -3.266 0.097 -2.854 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -2.749 -1.615 -4.103 0.00 0.00 -0.164 F ATOM 21 F LIG 1 -1.276 -0.788 -2.725 0.00 0.00 -0.164 F ENDBRANCH 13 18 ENDBRANCH 8 12 BRANCH 1 22 ATOM 22 C LIG 1 2.845 -0.027 2.165 0.00 0.00 +0.143 C BRANCH 22 27 ATOM 23 C LIG 1 4.636 0.568 -1.145 0.00 0.00 +0.124 A ATOM 24 C LIG 1 5.514 -0.521 -1.180 0.00 0.00 +0.091 A ATOM 25 C LIG 1 5.538 -1.449 -0.138 0.00 0.00 +0.124 A ATOM 26 C LIG 1 4.673 -1.283 0.946 0.00 0.00 +0.051 A ATOM 27 C LIG 1 3.786 -0.200 0.998 0.00 0.00 -0.023 A ATOM 28 C LIG 1 3.779 0.727 -0.057 0.00 0.00 +0.051 A BRANCH 23 30 ATOM 29 C LIG 1 3.810 2.496 -2.267 0.00 0.00 +0.277 C ATOM 30 O LIG 1 4.715 1.398 -2.231 0.00 0.00 -0.495 OA ENDBRANCH 23 30 BRANCH 25 31 ATOM 31 O LIG 1 6.346 -2.551 -0.059 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 7.261 -2.751 -1.129 0.00 0.00 +0.277 C ENDBRANCH 25 31 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 6 33 ATOM 33 C LIG 1 -4.052 2.766 1.531 0.00 0.00 +0.157 C BRANCH 33 34 ATOM 34 N LIG 1 -3.951 3.802 0.520 0.00 0.00 -0.332 N ATOM 35 C LIG 1 -4.581 3.802 -0.692 0.00 0.00 +0.199 A ATOM 36 N LIG 1 -4.337 4.907 -1.359 0.00 0.00 -0.244 NA ATOM 37 C LIG 1 -3.511 5.644 -0.550 0.00 0.00 +0.130 A ATOM 38 C LIG 1 -3.264 4.980 0.629 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8