REMARK Name = BDB012258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.597 -0.928 -2.073 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 1.679 -0.420 -0.961 0.00 0.00 +0.214 C ATOM 3 N LIG 1 0.583 -0.073 -0.198 0.00 0.00 -0.312 N ATOM 4 H LIG 1 0.733 0.490 0.630 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.778 -0.227 -0.699 0.00 0.00 +0.073 C ATOM 6 C LIG 1 -1.117 0.921 -1.667 0.00 0.00 +0.023 C ATOM 7 C LIG 1 -2.612 1.220 -1.691 0.00 0.00 +0.015 C ATOM 8 C LIG 1 -3.111 1.688 -0.312 0.00 0.00 +0.077 C ATOM 9 C LIG 1 -2.356 1.022 0.856 0.00 0.00 +0.015 C ATOM 10 C LIG 1 -1.774 -0.337 0.468 0.00 0.00 +0.023 C BRANCH 8 11 ATOM 11 C LIG 1 -4.585 1.499 -0.195 0.00 0.00 +0.221 A ATOM 12 O LIG 1 -5.065 0.217 -0.152 0.00 0.00 -0.420 OA ATOM 13 C LIG 1 -6.416 0.429 -0.044 0.00 0.00 +0.248 A ATOM 14 N LIG 1 -6.724 1.710 -0.021 0.00 0.00 -0.107 NA ATOM 15 N LIG 1 -5.536 2.405 -0.119 0.00 0.00 -0.112 NA BRANCH 13 16 ATOM 16 C LIG 1 -7.276 -0.745 0.029 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -6.757 -2.045 -0.006 0.00 0.00 +0.051 A ATOM 18 C LIG 1 -7.613 -3.140 0.068 0.00 0.00 +0.124 A ATOM 19 F LIG 1 -7.101 -4.377 0.034 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -8.988 -2.973 0.176 0.00 0.00 +0.038 A ATOM 21 C LIG 1 -9.520 -1.688 0.212 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -8.668 -0.581 0.139 0.00 0.00 +0.013 A ENDBRANCH 13 16 ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 2 23 ATOM 23 C LIG 1 2.992 -0.080 -0.293 0.00 0.00 +0.103 C BRANCH 23 24 ATOM 24 C LIG 1 4.179 -0.662 -1.051 0.00 0.00 +0.083 C BRANCH 24 25 ATOM 25 C LIG 1 5.459 -0.125 -0.469 0.00 0.00 +0.111 A ATOM 26 N LIG 1 5.986 0.976 -1.089 0.00 0.00 -0.310 N ATOM 27 H LIG 1 5.556 1.366 -1.916 0.00 0.00 +0.170 HD ATOM 28 C LIG 1 7.135 1.597 -0.670 0.00 0.00 +0.259 A ATOM 29 O LIG 1 7.590 2.577 -1.246 0.00 0.00 -0.267 OA ATOM 30 C LIG 1 7.778 1.009 0.516 0.00 0.00 +0.065 A ATOM 31 C LIG 1 7.166 -0.108 1.092 0.00 0.00 +0.078 A ATOM 32 C LIG 1 7.756 -0.685 2.217 0.00 0.00 +0.028 A ATOM 33 C LIG 1 8.934 -0.155 2.754 0.00 0.00 +0.002 A ATOM 34 C LIG 1 9.533 0.961 2.168 0.00 0.00 +0.001 A ATOM 35 C LIG 1 8.956 1.549 1.043 0.00 0.00 +0.015 A ATOM 36 N LIG 1 5.981 -0.668 0.582 0.00 0.00 -0.234 NA ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 6