REMARK Name = BDB011906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.242 0.505 0.094 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.552 -0.212 -0.777 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -1.411 0.523 -1.739 0.00 0.00 +0.193 C ATOM 4 C LIG 1 -1.751 -0.535 -2.759 0.00 0.00 -0.014 A ATOM 5 C LIG 1 -1.104 -1.736 -2.450 0.00 0.00 -0.025 A ATOM 6 C LIG 1 -1.261 -2.860 -3.245 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -2.089 -2.767 -4.365 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.737 -1.562 -4.679 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.568 -0.433 -3.875 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -0.259 -1.575 -1.231 0.00 0.00 +0.144 C ATOM 11 O LIG 1 0.141 1.733 0.188 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 -2.694 1.123 -1.109 0.00 0.00 +0.242 C ATOM 13 N LIG 1 -3.102 0.453 0.032 0.00 0.00 -0.279 N ATOM 14 H LIG 1 -2.589 -0.399 0.236 0.00 0.00 +0.155 HD ATOM 15 O LIG 1 -3.330 1.998 -1.691 0.00 0.00 -0.273 OA BRANCH 13 16 ATOM 16 C LIG 1 -4.215 0.711 0.861 0.00 0.00 +0.105 A ATOM 17 C LIG 1 -4.545 -0.293 1.781 0.00 0.00 +0.147 A ATOM 18 F LIG 1 -3.806 -1.415 1.823 0.00 0.00 -0.203 F ATOM 19 C LIG 1 -5.624 -0.174 2.655 0.00 0.00 +0.040 A ATOM 20 C LIG 1 -6.400 0.981 2.632 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -6.077 2.004 1.742 0.00 0.00 +0.040 A ATOM 22 C LIG 1 -4.991 1.872 0.870 0.00 0.00 +0.147 A ATOM 23 F LIG 1 -4.704 2.929 0.103 0.00 0.00 -0.203 F ENDBRANCH 13 16 ENDBRANCH 3 12 BRANCH 1 24 ATOM 24 C LIG 1 1.258 -0.261 0.981 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 N LIG 1 2.507 0.474 0.782 0.00 0.00 -0.302 N ATOM 26 H LIG 1 2.484 1.453 1.048 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.366 0.132 -0.244 0.00 0.00 +0.230 C ATOM 28 O LIG 1 3.212 -0.880 -0.927 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 4.502 1.151 -0.491 0.00 0.00 +0.137 C ATOM 30 C LIG 1 4.022 2.128 -1.564 0.00 0.00 +0.034 C BRANCH 29 31 ATOM 31 N LIG 1 5.723 0.405 -0.841 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 5.509 -0.227 -1.616 0.00 0.00 +0.122 HD ATOM 33 C LIG 1 6.856 1.250 -1.171 0.00 0.00 +0.101 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 34 ATOM 34 C LIG 1 0.843 -0.256 2.474 0.00 0.00 +0.015 C ATOM 35 C LIG 1 -0.636 -0.626 2.655 0.00 0.00 +0.010 C BRANCH 34 37 ATOM 36 C LIG 1 3.164 -0.907 3.429 0.00 0.00 +0.004 C ATOM 37 C LIG 1 1.682 -1.236 3.331 0.00 0.00 +0.002 C ENDBRANCH 34 37 ENDBRANCH 24 34 ENDBRANCH 1 24 TORSDOF 8