REMARK Name = BDB020281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.536 -0.384 0.818 0.00 0.00 +0.408 C ATOM 2 N LIG 1 2.158 -0.241 0.939 0.00 0.00 -0.263 N ATOM 3 C LIG 1 1.647 0.753 1.880 0.00 0.00 +0.143 C ATOM 4 C LIG 1 0.247 1.283 1.530 0.00 0.00 +0.179 C ATOM 5 N LIG 1 -0.689 0.223 1.093 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -2.048 0.497 1.274 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -2.402 1.511 1.884 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 -0.148 -0.764 0.148 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.227 -1.302 0.564 0.00 0.00 +0.130 C ATOM 10 O LIG 1 4.337 0.385 1.340 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 0.370 2.399 0.465 0.00 0.00 +0.235 C ATOM 12 N LIG 1 0.617 3.683 0.866 0.00 0.00 -0.309 N ATOM 13 H LIG 1 0.581 4.338 0.094 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 0.312 2.171 -0.746 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 0.400 4.211 2.197 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 0.741 5.665 2.210 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -0.411 6.805 2.772 0.00 0.00 -0.100 S ATOM 18 C LIG 1 0.652 8.116 2.500 0.00 0.00 +0.045 A ATOM 19 C LIG 1 1.861 7.703 1.985 0.00 0.00 +0.008 A ATOM 20 C LIG 1 1.916 6.287 1.826 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 3.884 -1.491 0.051 0.00 0.00 -0.411 OA BRANCH 21 28 ATOM 22 C LIG 1 7.994 -2.117 -0.565 0.00 0.00 -0.026 A ATOM 23 C LIG 1 7.207 -1.540 -1.617 0.00 0.00 -0.010 A ATOM 24 C LIG 1 5.822 -1.310 -1.407 0.00 0.00 +0.025 A ATOM 25 C LIG 1 5.040 -0.756 -2.445 0.00 0.00 +0.012 A ATOM 26 C LIG 1 5.597 -0.420 -3.676 0.00 0.00 +0.001 A ATOM 27 C LIG 1 6.949 -0.632 -3.893 0.00 0.00 +0.001 A ATOM 28 C LIG 1 5.263 -1.651 -0.161 0.00 0.00 +0.141 A ATOM 29 C LIG 1 6.015 -2.233 0.856 0.00 0.00 +0.047 A ATOM 30 C LIG 1 7.739 -1.183 -2.880 0.00 0.00 +0.009 A ATOM 31 C LIG 1 7.373 -2.453 0.655 0.00 0.00 +0.009 A BRANCH 22 32 ATOM 32 C LIG 1 9.480 -2.361 -0.788 0.00 0.00 +0.113 C BRANCH 32 33 ATOM 33 N LIG 1 10.218 -2.928 0.338 0.00 0.00 -0.326 NA ATOM 34 H LIG 1 10.134 -2.305 1.139 0.00 0.00 +0.119 HD ATOM 35 H LIG 1 9.808 -3.821 0.599 0.00 0.00 +0.119 HD ENDBRANCH 32 33 ENDBRANCH 22 32 ENDBRANCH 21 28 ENDBRANCH 1 21 BRANCH 6 36 ATOM 36 C LIG 1 -3.100 -0.494 0.693 0.00 0.00 +0.141 C BRANCH 36 37 ATOM 37 N LIG 1 -3.275 -0.282 -0.767 0.00 0.00 -0.303 NA ATOM 38 H LIG 1 -2.371 -0.413 -1.216 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 -3.804 1.040 -1.161 0.00 0.00 +0.054 C ATOM 40 C LIG 1 -5.257 0.924 -1.655 0.00 0.00 +0.019 C ATOM 41 C LIG 1 -5.385 0.143 -2.963 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -4.507 0.739 -4.059 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -3.056 0.875 -3.611 0.00 0.00 +0.002 C ATOM 44 C LIG 1 -2.943 1.642 -2.291 0.00 0.00 +0.019 C ENDBRANCH 37 39 ENDBRANCH 36 37 BRANCH 36 45 ATOM 45 C LIG 1 -4.409 -0.458 1.518 0.00 0.00 +0.031 C BRANCH 45 46 ATOM 46 C LIG 1 -5.244 -1.760 1.578 0.00 0.00 -0.009 C ATOM 47 C LIG 1 -5.752 -2.266 0.218 0.00 0.00 +0.003 C ATOM 48 C LIG 1 -6.207 -3.730 0.237 0.00 0.00 +0.000 C ATOM 49 C LIG 1 -6.609 -4.200 1.627 0.00 0.00 +0.000 C ATOM 50 C LIG 1 -5.462 -4.062 2.629 0.00 0.00 +0.000 C ATOM 51 C LIG 1 -4.523 -2.889 2.330 0.00 0.00 +0.003 C ENDBRANCH 45 46 ENDBRANCH 36 45 ENDBRANCH 6 36 TORSDOF 12