REMARK Name = BDB001314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.645 0.728 0.506 0.00 0.00 -0.295 N ATOM 2 H LIG 1 2.486 1.196 -0.372 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 1.538 0.127 1.049 0.00 0.00 +0.302 C ATOM 4 N LIG 1 0.614 -0.317 0.117 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -0.696 -0.781 0.599 0.00 0.00 +0.116 C ATOM 6 C LIG 1 -1.779 -0.537 -0.467 0.00 0.00 +0.043 C ATOM 7 C LIG 1 -1.447 -1.313 -1.760 0.00 0.00 +0.010 C ATOM 8 C LIG 1 0.048 -1.592 -1.928 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.911 -0.505 -1.304 0.00 0.00 +0.109 C ATOM 10 O LIG 1 1.379 0.017 2.261 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 3.657 1.355 1.362 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 3.110 2.643 2.039 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 2.020 4.772 1.755 0.00 0.00 +0.101 C ATOM 14 N LIG 1 2.569 3.609 1.063 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 1.802 3.148 0.572 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 4.925 1.662 0.539 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 5.650 0.410 -0.010 0.00 0.00 -0.009 C ATOM 18 C LIG 1 6.804 0.821 -0.951 0.00 0.00 +0.003 C ATOM 19 C LIG 1 8.130 0.953 -0.212 0.00 0.00 +0.000 C ATOM 20 C LIG 1 8.554 -0.368 0.433 0.00 0.00 +0.000 C ATOM 21 C LIG 1 7.381 -1.294 0.756 0.00 0.00 +0.000 C ATOM 22 C LIG 1 6.132 -0.506 1.134 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 -3.255 -0.718 0.027 0.00 0.00 +0.098 C BRANCH 23 24 ATOM 24 C LIG 1 -3.555 -2.150 0.507 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.195 -2.576 1.796 0.00 0.00 +0.129 A ATOM 26 F LIG 1 -2.544 -1.756 2.635 0.00 0.00 -0.205 F ATOM 27 C LIG 1 -3.466 -3.864 2.257 0.00 0.00 +0.039 A ATOM 28 C LIG 1 -4.117 -4.777 1.433 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -4.497 -4.400 0.144 0.00 0.00 -0.050 A ATOM 30 C LIG 1 -5.169 -5.391 -0.762 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -4.202 -3.102 -0.311 0.00 0.00 +0.012 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 O LIG 1 -3.487 0.143 1.154 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 -3.054 0.997 0.999 0.00 0.00 +0.211 HD ENDBRANCH 23 32 BRANCH 23 34 ATOM 34 C LIG 1 -4.285 -0.238 -1.054 0.00 0.00 +0.040 C BRANCH 34 35 ATOM 35 C LIG 1 -4.139 1.228 -1.502 0.00 0.00 +0.005 C BRANCH 35 36 ATOM 36 C LIG 1 -5.261 1.688 -2.444 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 -6.635 1.809 -1.785 0.00 0.00 +0.159 C BRANCH 37 38 ATOM 38 O LIG 1 -6.530 2.633 -0.628 0.00 0.00 -0.383 OA ATOM 39 C LIG 1 -7.795 2.878 -0.031 0.00 0.00 +0.193 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 6 23 TORSDOF 13