REMARK Name = BDB045840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.212 -0.153 -1.367 0.00 0.00 -0.268 N ATOM 2 C LIG 1 -1.444 -1.348 -0.667 0.00 0.00 +0.257 C ATOM 3 O LIG 1 -0.518 -2.121 -0.392 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -2.214 0.859 -1.562 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -2.927 1.450 -0.473 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -4.009 2.322 -0.798 0.00 0.00 +0.028 A ATOM 7 C LIG 1 -4.285 2.671 -2.131 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -3.538 2.138 -3.169 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -2.525 1.228 -2.885 0.00 0.00 +0.024 A BRANCH 6 10 ATOM 10 C LIG 1 -4.892 2.859 0.235 0.00 0.00 +0.202 A ATOM 11 N LIG 1 -5.334 4.128 0.248 0.00 0.00 -0.056 NA ATOM 12 O LIG 1 -6.157 4.176 1.373 0.00 0.00 -0.341 OA ATOM 13 C LIG 1 -6.143 2.932 1.909 0.00 0.00 +0.343 A ATOM 14 N LIG 1 -5.399 2.078 1.254 0.00 0.00 -0.194 NA ENDBRANCH 6 10 BRANCH 5 15 ATOM 15 C LIG 1 -2.559 1.215 0.994 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -1.146 1.376 1.497 0.00 0.00 +0.009 C ATOM 17 C LIG 1 -2.168 2.399 1.862 0.00 0.00 +0.009 C ENDBRANCH 5 15 ENDBRANCH 1 4 BRANCH 1 18 ATOM 18 C LIG 1 0.054 -0.062 -2.118 0.00 0.00 +0.114 C BRANCH 18 19 ATOM 19 C LIG 1 1.174 0.705 -1.409 0.00 0.00 +0.024 C BRANCH 19 20 ATOM 20 C LIG 1 1.816 -0.076 -0.260 0.00 0.00 +0.037 C BRANCH 20 23 ATOM 21 C LIG 1 5.398 1.128 0.214 0.00 0.00 +0.122 A ATOM 22 C LIG 1 4.281 0.469 -0.299 0.00 0.00 +0.049 A ATOM 23 C LIG 1 3.023 0.644 0.293 0.00 0.00 -0.044 A ATOM 24 C LIG 1 2.903 1.515 1.383 0.00 0.00 +0.004 A ATOM 25 C LIG 1 4.018 2.200 1.869 0.00 0.00 +0.004 A ATOM 26 C LIG 1 5.267 2.014 1.278 0.00 0.00 +0.046 A BRANCH 21 27 ATOM 27 O LIG 1 6.600 0.947 -0.408 0.00 0.00 -0.475 OA BRANCH 27 29 ATOM 28 C LIG 1 8.487 0.828 1.094 0.00 0.00 +0.067 C ATOM 29 C LIG 1 7.486 0.025 0.247 0.00 0.00 +0.200 C ATOM 30 C LIG 1 8.280 -0.644 -0.891 0.00 0.00 +0.067 C BRANCH 29 31 ATOM 31 C LIG 1 6.880 -1.107 1.118 0.00 0.00 +0.348 C ATOM 32 O LIG 1 7.007 -1.247 2.325 0.00 0.00 -0.247 OA BRANCH 31 33 ATOM 33 O LIG 1 6.146 -1.999 0.417 0.00 0.00 -0.478 OA ATOM 34 H LIG 1 5.779 -2.594 1.104 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 21 27 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 2 35 ATOM 35 C LIG 1 -2.893 -1.733 -0.333 0.00 0.00 +0.325 C BRANCH 35 36 ATOM 36 O LIG 1 -3.070 -3.137 -0.529 0.00 0.00 -0.483 OA BRANCH 36 37 ATOM 37 C LIG 1 -4.296 -3.659 -0.222 0.00 0.00 +0.123 A ATOM 38 C LIG 1 -4.398 -5.042 -0.399 0.00 0.00 +0.067 A ATOM 39 C LIG 1 -5.595 -5.710 -0.124 0.00 0.00 +0.063 A ATOM 40 CL LIG 1 -5.639 -7.420 -0.369 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -6.703 -4.990 0.331 0.00 0.00 +0.059 A ATOM 42 CL LIG 1 -8.217 -5.740 0.691 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -6.603 -3.607 0.508 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -5.403 -2.942 0.233 0.00 0.00 +0.047 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 14