REMARK Name = BDB033273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.950 1.115 1.992 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.902 0.736 2.891 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.892 0.860 1.738 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.140 1.976 1.915 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.877 2.218 0.588 0.00 0.00 +0.085 C ATOM 6 N LIG 1 0.880 1.039 -0.289 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.030 -0.203 0.467 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.210 -0.458 1.340 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.091 1.269 0.857 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.923 2.412 1.344 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -4.067 1.915 2.327 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.284 2.170 3.639 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.324 2.958 3.947 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.163 3.533 3.080 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.947 3.230 1.785 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.690 2.121 0.022 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.715 0.949 -0.687 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.774 1.982 -0.810 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.857 2.873 -1.883 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.907 2.764 -2.793 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.861 1.763 -2.632 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -8.865 1.668 -3.511 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.780 0.855 -1.586 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -5.659 -1.022 0.395 0.00 0.00 -0.290 N ATOM 25 C LIG 1 -6.656 -0.036 0.406 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -7.520 0.064 1.272 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -6.761 -3.012 1.432 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -5.651 -1.960 1.541 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -4.302 -2.636 1.798 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -4.855 -1.327 -0.810 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -5.487 -2.350 -1.752 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -4.950 -2.212 -2.990 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -5.185 -3.610 -1.346 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 1.799 1.163 -1.432 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 3.327 1.219 -1.163 0.00 0.00 +0.132 C ATOM 36 O LIG 1 3.792 -0.025 -0.616 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 4.643 -0.786 -1.476 0.00 0.00 +0.180 C ATOM 38 C LIG 1 5.920 0.006 -1.812 0.00 0.00 +0.103 C ATOM 39 C LIG 1 5.575 1.427 -2.282 0.00 0.00 +0.025 C ATOM 40 C LIG 1 4.073 1.628 -2.443 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 6.748 0.063 -0.581 0.00 0.00 -0.175 NA ATOM 42 H LIG 1 6.306 0.597 0.172 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 8.369 0.425 -0.689 0.00 0.00 +0.095 S ATOM 44 O LIG 1 8.837 0.645 0.655 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 8.549 1.391 -1.744 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 8.945 -1.026 -1.246 0.00 0.00 -0.180 NA ATOM 47 H LIG 1 8.784 -1.162 -2.239 0.00 0.00 +0.149 HD BRANCH 46 48 ATOM 48 C LIG 1 8.783 -2.199 -0.394 0.00 0.00 +0.110 C BRANCH 48 49 ATOM 49 C LIG 1 9.685 -3.283 -0.905 0.00 0.00 +0.005 C ATOM 50 C LIG 1 10.278 -4.299 0.042 0.00 0.00 +0.005 C ATOM 51 C LIG 1 11.161 -3.254 -0.585 0.00 0.00 +0.005 C ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 14