REMARK Name = BDB036023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.408 -0.995 0.445 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.900 -1.694 -0.678 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.554 -1.585 -1.075 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.730 -0.760 -0.315 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.721 -0.442 -0.482 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.997 0.480 0.614 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.147 0.708 1.386 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.328 1.395 2.375 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.232 -0.079 0.787 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.551 -0.175 1.192 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.284 1.046 0.822 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.358 0.717 -0.025 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.669 1.237 0.131 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.856 2.134 1.195 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -3.811 2.484 2.047 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.538 1.942 1.861 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.846 0.792 -0.863 0.00 0.00 +0.060 C ATOM 18 C LIG 1 -7.178 1.611 -0.913 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -7.187 1.435 -2.447 0.00 0.00 +0.117 C ATOM 20 C LIG 1 -5.662 1.222 -2.362 0.00 0.00 +0.050 C BRANCH 17 21 ATOM 21 C LIG 1 -6.120 -0.767 -0.699 0.00 0.00 +0.144 A ATOM 22 N LIG 1 -6.490 -1.438 0.435 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -6.718 -0.903 1.749 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -6.588 -2.748 0.080 0.00 0.00 +0.224 A ATOM 25 N LIG 1 -6.298 -2.880 -1.193 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -6.000 -1.633 -1.684 0.00 0.00 -0.134 NA ENDBRANCH 17 21 BRANCH 19 27 ATOM 27 O LIG 1 -7.624 2.579 -3.199 0.00 0.00 -0.392 OA ATOM 28 H LIG 1 -7.478 2.335 -4.130 0.00 0.00 +0.210 HD ENDBRANCH 19 27 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 1.019 -2.325 -2.272 0.00 0.00 +0.418 C ATOM 30 F LIG 1 1.950 -3.079 -2.917 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.500 -1.482 -3.207 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.010 -3.175 -1.938 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 4.865 -1.142 0.839 0.00 0.00 +0.119 C BRANCH 33 41 ATOM 34 C LIG 1 9.332 -0.944 1.250 0.00 0.00 +0.015 C ATOM 35 C LIG 1 7.896 -0.443 1.101 0.00 0.00 +0.069 C ATOM 36 C LIG 1 7.862 1.044 0.771 0.00 0.00 +0.254 C ATOM 37 F LIG 1 8.629 1.294 -0.323 0.00 0.00 -0.205 F ATOM 38 F LIG 1 8.409 1.752 1.792 0.00 0.00 -0.205 F ATOM 39 C LIG 1 6.457 1.550 0.514 0.00 0.00 +0.091 C ATOM 40 C LIG 1 5.775 0.690 -0.542 0.00 0.00 +0.090 C ATOM 41 N LIG 1 5.788 -0.750 -0.237 0.00 0.00 -0.298 NA ATOM 42 C LIG 1 7.161 -1.221 0.005 0.00 0.00 +0.093 C ENDBRANCH 33 41 ENDBRANCH 1 33 TORSDOF 7