REMARK Name = BDB043604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.373 1.416 0.728 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.971 0.978 0.113 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.090 1.529 0.707 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.952 2.292 1.361 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.029 0.196 -0.836 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 3.444 1.342 0.145 0.00 0.00 +0.108 C BRANCH 6 7 ATOM 7 C LIG 1 3.758 2.447 -0.886 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.431 3.912 -0.523 0.00 0.00 -0.015 C ATOM 9 C LIG 1 3.785 4.815 -1.712 0.00 0.00 +0.007 C ATOM 10 C LIG 1 4.136 4.425 0.728 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 4.456 1.105 1.298 0.00 0.00 +0.213 C BRANCH 11 12 ATOM 12 C LIG 1 5.915 0.859 0.857 0.00 0.00 +0.350 C ATOM 13 F LIG 1 6.691 0.658 1.968 0.00 0.00 -0.192 F ATOM 14 F LIG 1 6.397 2.038 0.344 0.00 0.00 -0.192 F BRANCH 12 15 ATOM 15 C LIG 1 6.045 -0.283 -0.179 0.00 0.00 +0.288 C ATOM 16 N LIG 1 6.242 -1.600 0.228 0.00 0.00 -0.292 N ATOM 17 C LIG 1 6.243 -2.650 -0.795 0.00 0.00 +0.139 C ATOM 18 C LIG 1 7.154 -3.836 -0.420 0.00 0.00 +0.137 C ATOM 19 O LIG 1 6.860 -4.312 0.904 0.00 0.00 -0.373 OA ATOM 20 C LIG 1 6.941 -3.287 1.902 0.00 0.00 +0.179 C ATOM 21 C LIG 1 6.014 -2.110 1.585 0.00 0.00 +0.136 C ATOM 22 O LIG 1 5.960 -0.013 -1.386 0.00 0.00 -0.269 OA BRANCH 18 23 ATOM 23 C LIG 1 8.644 -3.500 -0.614 0.00 0.00 +0.048 C BRANCH 23 24 ATOM 24 C LIG 1 9.603 -4.621 -0.207 0.00 0.00 +0.080 C BRANCH 24 25 ATOM 25 N LIG 1 9.468 -5.826 -1.019 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 9.492 -5.589 -2.008 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 8.562 -6.259 -0.840 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 28 ATOM 28 O LIG 1 3.955 0.021 2.117 0.00 0.00 -0.383 OA ATOM 29 H LIG 1 2.981 0.090 2.110 0.00 0.00 +0.210 HD ENDBRANCH 11 28 ENDBRANCH 6 11 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 N LIG 1 -1.356 0.414 0.333 0.00 0.00 -0.304 N ATOM 31 H LIG 1 -1.188 -0.035 -0.562 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -2.212 -0.163 1.238 0.00 0.00 +0.217 C ATOM 33 O LIG 1 -2.296 0.223 2.402 0.00 0.00 -0.275 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.052 -1.321 0.712 0.00 0.00 +0.084 C BRANCH 34 35 ATOM 35 C LIG 1 -2.113 -2.514 0.433 0.00 0.00 +0.048 C BRANCH 35 36 ATOM 36 C LIG 1 -2.809 -3.816 0.086 0.00 0.00 -0.039 A ATOM 37 C LIG 1 -2.687 -4.461 -1.182 0.00 0.00 -0.015 A ATOM 38 C LIG 1 -3.394 -5.674 -1.395 0.00 0.00 -0.018 A ATOM 39 C LIG 1 -3.312 -6.337 -2.631 0.00 0.00 +0.008 A ATOM 40 C LIG 1 -2.540 -5.826 -3.671 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -1.839 -4.644 -3.487 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -4.184 -6.218 -0.374 0.00 0.00 +0.008 A ATOM 43 C LIG 1 -4.289 -5.589 0.861 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -1.912 -3.972 -2.263 0.00 0.00 +0.009 A ATOM 45 C LIG 1 -3.605 -4.402 1.089 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 46 ATOM 46 C LIG 1 -3.877 -0.849 -0.504 0.00 0.00 +0.048 C BRANCH 46 47 ATOM 47 C LIG 1 -5.295 -1.395 -0.537 0.00 0.00 -0.039 A ATOM 48 C LIG 1 -6.307 -0.948 0.362 0.00 0.00 -0.015 A ATOM 49 C LIG 1 -7.599 -1.530 0.279 0.00 0.00 -0.018 A ATOM 50 C LIG 1 -8.617 -1.118 1.155 0.00 0.00 +0.008 A ATOM 51 C LIG 1 -8.386 -0.133 2.113 0.00 0.00 +0.001 A ATOM 52 C LIG 1 -7.132 0.454 2.206 0.00 0.00 +0.001 A ATOM 53 C LIG 1 -7.861 -2.519 -0.679 0.00 0.00 +0.008 A ATOM 54 C LIG 1 -6.873 -2.936 -1.563 0.00 0.00 +0.001 A ATOM 55 C LIG 1 -6.110 0.054 1.342 0.00 0.00 +0.009 A ATOM 56 C LIG 1 -5.603 -2.374 -1.497 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 34 46 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 1 57 ATOM 57 C LIG 1 -0.757 2.815 0.234 0.00 0.00 +0.032 C BRANCH 57 58 ATOM 58 C LIG 1 -2.034 3.344 0.897 0.00 0.00 +0.004 C BRANCH 58 59 ATOM 59 C LIG 1 -2.351 4.768 0.439 0.00 0.00 +0.019 C BRANCH 59 60 ATOM 60 C LIG 1 -3.622 5.294 1.102 0.00 0.00 +0.103 C BRANCH 60 61 ATOM 61 N LIG 1 -3.929 6.647 0.654 0.00 0.00 -0.327 N ATOM 62 H LIG 1 -3.132 7.229 0.443 0.00 0.00 +0.148 HD BRANCH 61 63 ATOM 63 C LIG 1 -5.077 7.331 0.943 0.00 0.00 +0.130 C ATOM 64 S LIG 1 -6.400 6.741 1.770 0.00 0.00 -0.019 S BRANCH 63 66 ATOM 65 C LIG 1 -4.220 9.270 -0.428 0.00 0.00 +0.127 C ATOM 66 N LIG 1 -5.133 8.611 0.478 0.00 0.00 -0.330 N ATOM 67 H LIG 1 -6.020 9.070 0.660 0.00 0.00 +0.147 HD ENDBRANCH 63 66 ENDBRANCH 61 63 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 1 57 TORSDOF 24