REMARK Name = BDB020304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.665 0.176 -0.948 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.485 0.209 -0.174 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.492 1.242 -0.489 0.00 0.00 +0.179 C ATOM 4 C LIG 1 2.236 1.694 0.776 0.00 0.00 +0.143 C ATOM 5 N LIG 1 2.831 0.594 1.534 0.00 0.00 -0.263 N ATOM 6 C LIG 1 4.020 0.822 2.211 0.00 0.00 +0.408 C ATOM 7 O LIG 1 4.507 1.940 2.347 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 2.303 -0.752 1.312 0.00 0.00 +0.130 C ATOM 9 C LIG 1 0.833 -0.771 0.863 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -0.855 1.005 -1.845 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 2.477 0.721 -1.565 0.00 0.00 +0.235 C ATOM 12 N LIG 1 3.307 1.677 -2.110 0.00 0.00 -0.309 N ATOM 13 H LIG 1 3.348 2.606 -1.712 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 2.540 -0.463 -1.897 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 4.382 1.286 -2.991 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 4.972 2.518 -3.594 0.00 0.00 +0.007 A ATOM 17 S LIG 1 6.134 3.434 -2.727 0.00 0.00 -0.100 S ATOM 18 C LIG 1 6.278 4.571 -3.995 0.00 0.00 +0.045 A ATOM 19 C LIG 1 5.461 4.264 -5.060 0.00 0.00 +0.008 A ATOM 20 C LIG 1 4.705 3.079 -4.828 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 -1.721 -0.937 -0.687 0.00 0.00 +0.144 C BRANCH 21 26 ATOM 22 C LIG 1 -6.664 1.025 1.450 0.00 0.00 +0.221 C ATOM 23 N LIG 1 -5.473 0.375 1.142 0.00 0.00 -0.301 N ATOM 24 C LIG 1 -5.549 -0.621 0.070 0.00 0.00 +0.108 C ATOM 25 C LIG 1 -4.222 -1.316 -0.229 0.00 0.00 +0.024 C ATOM 26 C LIG 1 -3.093 -0.281 -0.365 0.00 0.00 +0.018 C ATOM 27 C LIG 1 -3.018 0.596 0.906 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -4.206 0.428 1.856 0.00 0.00 +0.108 C ATOM 29 O LIG 1 -7.675 0.766 0.782 0.00 0.00 -0.275 OA BRANCH 22 31 ATOM 30 C LIG 1 -5.888 3.299 2.324 0.00 0.00 +0.020 C ATOM 31 C LIG 1 -6.768 2.069 2.594 0.00 0.00 +0.039 C ATOM 32 C LIG 1 -8.232 2.587 2.633 0.00 0.00 +0.020 C ATOM 33 C LIG 1 -6.498 1.443 3.970 0.00 0.00 +0.020 C ENDBRANCH 22 31 ENDBRANCH 21 26 BRANCH 21 34 ATOM 34 N LIG 1 -1.850 -1.752 -1.923 0.00 0.00 -0.303 NA ATOM 35 H LIG 1 -1.946 -1.087 -2.699 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 -0.696 -2.627 -2.185 0.00 0.00 +0.054 C ATOM 37 C LIG 1 -0.683 -2.961 -3.693 0.00 0.00 +0.019 C ATOM 38 C LIG 1 0.107 -4.232 -3.974 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -0.535 -5.447 -3.302 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -1.335 -5.094 -2.047 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -0.731 -3.901 -1.315 0.00 0.00 +0.019 C ENDBRANCH 34 36 ENDBRANCH 21 34 ENDBRANCH 1 21 BRANCH 6 42 ATOM 42 O LIG 1 4.583 -0.353 2.696 0.00 0.00 -0.410 OA BRANCH 42 43 ATOM 43 C LIG 1 5.885 -0.174 3.174 0.00 0.00 +0.151 A ATOM 44 C LIG 1 6.977 -0.155 2.300 0.00 0.00 +0.083 A ATOM 45 CL LIG 1 6.776 -0.327 0.595 0.00 0.00 -0.080 Cl ATOM 46 C LIG 1 8.265 -0.011 2.818 0.00 0.00 +0.024 A ATOM 47 C LIG 1 8.454 0.101 4.198 0.00 0.00 +0.002 A ATOM 48 C LIG 1 7.358 0.063 5.064 0.00 0.00 +0.004 A ATOM 49 C LIG 1 6.068 -0.081 4.554 0.00 0.00 +0.048 A ENDBRANCH 42 43 ENDBRANCH 6 42 TORSDOF 10