REMARK Name = BDB042943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.288 2.577 0.079 0.00 0.00 +0.280 A ATOM 2 C LIG 1 1.091 2.465 0.800 0.00 0.00 +0.187 A ATOM 3 N LIG 1 1.144 2.548 2.151 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 2.353 2.722 2.707 0.00 0.00 +0.247 A ATOM 5 N LIG 1 3.518 2.817 2.043 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 3.486 2.746 0.700 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.166 2.304 0.248 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -1.272 1.884 1.123 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -2.288 1.249 0.169 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -2.388 -0.303 0.262 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -3.521 -0.110 1.182 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -3.774 1.226 0.621 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -1.951 1.811 -1.203 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.429 1.945 -1.142 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -4.624 -1.082 1.104 0.00 0.00 +0.060 C BRANCH 15 16 ATOM 16 C LIG 1 -5.621 -1.060 -0.112 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -5.019 -1.377 -1.481 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -6.823 -1.993 0.123 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -4.095 -2.512 1.420 0.00 0.00 +0.034 C BRANCH 19 20 ATOM 20 C LIG 1 -3.288 -2.660 2.720 0.00 0.00 +0.079 C BRANCH 20 21 ATOM 21 N LIG 1 -4.050 -2.338 3.922 0.00 0.00 -0.330 NA ATOM 22 H LIG 1 -4.956 -2.801 3.896 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 -4.239 -1.335 3.931 0.00 0.00 +0.118 HD ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 24 ATOM 24 O LIG 1 2.263 2.550 -1.307 0.00 0.00 -0.434 OA BRANCH 24 26 ATOM 25 C LIG 1 3.891 1.055 -2.275 0.00 0.00 +0.082 A ATOM 26 C LIG 1 3.464 2.345 -1.938 0.00 0.00 +0.143 A ATOM 27 C LIG 1 4.221 3.456 -2.321 0.00 0.00 +0.050 A ATOM 28 C LIG 1 5.416 3.269 -3.019 0.00 0.00 +0.042 A ATOM 29 C LIG 1 5.827 1.980 -3.349 0.00 0.00 +0.124 A ATOM 30 F LIG 1 6.967 1.809 -4.032 0.00 0.00 -0.205 F ATOM 31 C LIG 1 5.073 0.868 -2.995 0.00 0.00 +0.055 A BRANCH 25 33 ATOM 32 N LIG 1 3.419 -0.930 -0.868 0.00 0.00 -0.295 N ATOM 33 C LIG 1 3.062 -0.116 -1.949 0.00 0.00 +0.250 C ATOM 34 O LIG 1 2.089 -0.322 -2.671 0.00 0.00 -0.270 OA BRANCH 32 35 ATOM 35 C LIG 1 4.570 -0.672 0.031 0.00 0.00 +0.070 C ATOM 36 C LIG 1 4.208 -0.781 1.513 0.00 0.00 +0.028 C ATOM 37 C LIG 1 5.746 -1.594 -0.304 0.00 0.00 +0.028 C ENDBRANCH 32 35 BRANCH 32 39 ATOM 38 C LIG 1 1.304 -1.871 0.046 0.00 0.00 +0.024 C ATOM 39 C LIG 1 2.621 -2.143 -0.668 0.00 0.00 +0.105 C ENDBRANCH 32 39 ENDBRANCH 25 33 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 11