REMARK Name = BDB033230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.372 -0.073 1.448 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 0.396 -0.070 2.541 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -1.040 -0.049 1.998 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -1.126 0.723 0.671 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -2.544 1.164 0.262 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.666 -0.090 -0.466 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.219 -0.154 -0.597 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -0.069 1.820 0.608 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.332 1.197 0.699 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.481 -0.121 -1.631 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.556 -1.002 -1.714 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -5.235 -1.004 -2.918 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -4.946 -0.200 -3.959 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -3.917 0.631 -3.760 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -3.158 0.702 -2.657 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.961 -1.929 -0.789 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.004 -1.571 0.534 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.819 -0.558 1.056 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.813 -0.280 2.429 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -5.028 -1.054 3.272 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -5.027 -0.800 4.587 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -4.253 -2.097 2.777 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.245 -2.360 1.407 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.692 0.273 0.214 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -7.996 -0.160 -0.048 0.00 0.00 -0.290 N ATOM 26 O LIG 1 -6.226 1.348 -0.149 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -8.896 0.696 -0.850 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -9.182 2.038 -0.172 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.408 0.883 -2.287 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -8.547 -1.456 0.408 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -8.747 -2.502 -0.693 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -9.664 -2.082 -1.599 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -7.595 -2.722 -1.369 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.730 -0.384 1.945 0.00 0.00 +0.116 C BRANCH 34 38 ATOM 35 C LIG 1 6.407 -0.150 -0.365 0.00 0.00 +0.102 C ATOM 36 C LIG 1 5.113 0.566 -0.779 0.00 0.00 +0.180 C ATOM 37 O LIG 1 4.214 0.686 0.326 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 3.785 -0.589 0.829 0.00 0.00 +0.132 C ATOM 39 C LIG 1 5.013 -1.326 1.380 0.00 0.00 +0.034 C ATOM 40 C LIG 1 6.072 -1.493 0.294 0.00 0.00 +0.025 C BRANCH 35 41 ATOM 41 N LIG 1 7.286 -0.424 -1.523 0.00 0.00 -0.185 NA ATOM 42 H LIG 1 6.823 -0.821 -2.341 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 8.372 0.774 -1.990 0.00 0.00 +0.062 S ATOM 44 O LIG 1 9.081 0.267 -3.142 0.00 0.00 -0.153 OA ATOM 45 O LIG 1 7.668 2.034 -2.015 0.00 0.00 -0.153 OA BRANCH 43 48 ATOM 46 C LIG 1 10.478 -1.504 -0.691 0.00 0.00 +0.069 C ATOM 47 C LIG 1 10.402 -0.081 -0.278 0.00 0.00 +0.086 A ATOM 48 C LIG 1 9.563 0.940 -0.773 0.00 0.00 +0.145 A ATOM 49 C LIG 1 9.897 2.071 -0.061 0.00 0.00 +0.136 A ATOM 50 N LIG 1 10.886 1.687 0.790 0.00 0.00 -0.272 N ATOM 51 C LIG 1 11.587 2.518 1.739 0.00 0.00 +0.172 C ATOM 52 N LIG 1 11.200 0.381 0.697 0.00 0.00 -0.175 NA ENDBRANCH 43 48 ENDBRANCH 41 43 ENDBRANCH 35 41 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 12