REMARK Name = BDB038503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.059 2.766 0.669 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.753 2.450 0.754 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.399 1.145 0.785 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.348 0.134 0.794 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.705 0.456 0.716 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -4.057 1.803 0.658 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.021 0.861 0.800 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.590 -0.379 0.673 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.113 -1.489 0.515 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.038 -0.135 0.726 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.072 -1.050 0.664 0.00 0.00 +0.019 A ATOM 12 C LIG 1 4.389 -0.568 0.731 0.00 0.00 -0.017 A ATOM 13 C LIG 1 4.610 0.827 0.851 0.00 0.00 +0.019 A ATOM 14 C LIG 1 3.545 1.748 0.914 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.253 1.235 0.848 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.938 1.949 0.883 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.785 3.229 1.046 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.284 3.927 -0.009 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.196 3.752 2.155 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.102 3.562 1.126 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.571 -1.519 0.653 0.00 0.00 +0.158 C BRANCH 21 22 ATOM 22 O LIG 1 5.315 -2.578 1.578 0.00 0.00 -0.386 OA ATOM 23 H LIG 1 6.047 -3.209 1.508 0.00 0.00 +0.210 HD ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 5.761 -2.059 -0.794 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 N LIG 1 7.107 -2.505 -1.210 0.00 0.00 -0.306 NA ATOM 26 C LIG 1 7.642 -3.619 -0.443 0.00 0.00 +0.104 C ATOM 27 C LIG 1 8.066 -1.407 -1.295 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 28 ATOM 28 C LIG 1 -4.727 -0.600 0.680 0.00 0.00 -0.007 A ATOM 29 C LIG 1 -4.988 -1.355 -0.486 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -5.981 -2.349 -0.473 0.00 0.00 +0.031 A ATOM 31 C LIG 1 -6.710 -2.610 0.691 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -6.452 -1.872 1.848 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -5.472 -0.876 1.841 0.00 0.00 +0.010 A BRANCH 29 34 ATOM 34 C LIG 1 -4.272 -1.104 -1.733 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -3.152 -1.769 -2.167 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -2.451 -2.851 -1.528 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -2.811 -1.205 -3.358 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -3.669 -0.260 -3.658 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -4.589 -0.196 -2.637 0.00 0.00 -0.129 NA ENDBRANCH 29 34 BRANCH 31 40 ATOM 40 C LIG 1 -7.717 -3.630 0.696 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -8.525 -4.463 0.703 0.00 0.00 -0.191 NA ENDBRANCH 31 40 ENDBRANCH 5 28 BRANCH 1 42 ATOM 42 N LIG 1 -3.347 4.133 0.621 0.00 0.00 -0.329 N ATOM 43 H LIG 1 -2.430 4.579 0.643 0.00 0.00 +0.147 HD BRANCH 42 45 ATOM 44 C LIG 1 -4.237 6.049 -0.582 0.00 0.00 +0.024 C ATOM 45 C LIG 1 -4.099 4.535 -0.567 0.00 0.00 +0.099 C ENDBRANCH 42 45 ENDBRANCH 1 42 TORSDOF 11