REMARK Name = BDB021386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.121 -0.094 0.137 0.00 0.00 +0.045 A ATOM 2 C LIG 1 -0.245 -1.191 -0.088 0.00 0.00 +0.151 A ATOM 3 N LIG 1 1.106 -0.906 -0.144 0.00 0.00 -0.270 N ATOM 4 C LIG 1 1.755 -2.084 -0.431 0.00 0.00 +0.134 A ATOM 5 C LIG 1 0.762 -3.035 -0.490 0.00 0.00 +0.159 A ATOM 6 C LIG 1 1.615 0.394 0.031 0.00 0.00 +0.202 A ATOM 7 N LIG 1 0.798 1.396 0.209 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 -0.473 -2.478 -0.270 0.00 0.00 -0.217 NA ATOM 9 C LIG 1 -0.553 1.125 0.258 0.00 0.00 +0.126 A ENDROOT BRANCH 1 17 ATOM 10 C LIG 1 -2.842 -0.633 -2.280 0.00 0.00 +0.047 C ATOM 11 C LIG 1 -3.404 -0.442 -0.901 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -4.785 -0.551 -0.700 0.00 0.00 +0.149 A ATOM 13 F LIG 1 -5.590 -0.799 -1.745 0.00 0.00 -0.203 F ATOM 14 C LIG 1 -5.327 -0.397 0.575 0.00 0.00 +0.091 A ATOM 15 N LIG 1 -4.550 -0.151 1.665 0.00 0.00 -0.255 NA ATOM 16 C LIG 1 -3.215 -0.070 1.462 0.00 0.00 +0.120 A ATOM 17 C LIG 1 -2.590 -0.202 0.219 0.00 0.00 +0.011 A BRANCH 14 18 ATOM 18 C LIG 1 -6.827 -0.504 0.786 0.00 0.00 +0.142 C BRANCH 18 19 ATOM 19 N LIG 1 -7.604 0.753 0.795 0.00 0.00 -0.303 NA ATOM 20 C LIG 1 -7.587 1.438 -0.493 0.00 0.00 +0.105 C ATOM 21 C LIG 1 -7.202 1.648 1.877 0.00 0.00 +0.105 C ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 1 17 BRANCH 5 22 ATOM 22 C LIG 1 0.922 -4.433 -0.757 0.00 0.00 +0.121 C ATOM 23 N LIG 1 1.098 -5.559 -0.977 0.00 0.00 -0.189 NA ENDBRANCH 5 22 BRANCH 6 24 ATOM 24 N LIG 1 2.972 0.632 -0.011 0.00 0.00 -0.310 N ATOM 25 H LIG 1 3.093 1.644 -0.075 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 3.811 0.161 1.090 0.00 0.00 +0.143 C BRANCH 26 27 ATOM 27 C LIG 1 5.229 0.603 0.874 0.00 0.00 +0.012 A ATOM 28 C LIG 1 6.018 0.123 -0.168 0.00 0.00 +0.005 A ATOM 29 C LIG 1 5.721 -0.889 -1.210 0.00 0.00 +0.080 C ATOM 30 C LIG 1 6.919 -0.661 -2.131 0.00 0.00 +0.234 C ATOM 31 O LIG 1 7.985 -0.045 -1.373 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 7.337 0.536 -0.315 0.00 0.00 +0.124 A ATOM 33 C LIG 1 7.931 1.433 0.549 0.00 0.00 +0.049 A ATOM 34 C LIG 1 7.157 1.939 1.592 0.00 0.00 +0.042 A ATOM 35 C LIG 1 5.827 1.525 1.745 0.00 0.00 +0.129 A ATOM 36 F LIG 1 5.118 2.027 2.765 0.00 0.00 -0.205 F ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 7