REMARK Name = BDB033295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.737 1.296 -1.522 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.702 0.477 -2.729 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.251 0.231 -3.170 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.714 0.293 -1.980 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -2.130 -0.253 -2.265 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.631 0.843 -1.464 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.468 1.639 -1.802 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -0.047 -0.251 -0.712 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.177 0.609 -0.359 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.939 1.368 -1.605 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.430 2.312 -0.705 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -5.688 2.811 -0.977 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -6.442 2.423 -2.024 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -5.895 1.487 -2.806 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -4.688 0.926 -2.642 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -3.760 2.839 0.365 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.291 1.978 1.332 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -4.040 0.980 1.973 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -3.461 0.206 2.989 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -2.137 0.422 3.344 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -1.581 -0.327 4.304 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -1.388 1.420 2.736 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -1.970 2.209 1.743 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -5.488 0.815 1.751 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -5.972 -0.396 1.228 0.00 0.00 -0.290 N ATOM 26 O LIG 1 -6.193 1.754 2.113 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -5.082 -1.417 0.609 0.00 0.00 +0.104 C ATOM 28 C LIG 1 -4.960 -2.698 1.427 0.00 0.00 +0.182 C ATOM 29 O LIG 1 -5.884 -3.645 0.881 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 -6.136 -3.296 -0.483 0.00 0.00 +0.162 C ATOM 31 C LIG 1 -5.540 -1.926 -0.747 0.00 0.00 +0.053 C ENDBRANCH 25 27 BRANCH 25 32 ATOM 32 C LIG 1 -7.427 -0.665 1.320 0.00 0.00 +0.071 C ATOM 33 C LIG 1 -8.265 0.277 0.452 0.00 0.00 +0.028 C ATOM 34 C LIG 1 -7.925 -0.675 2.770 0.00 0.00 +0.028 C ENDBRANCH 25 32 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 35 ATOM 35 C LIG 1 3.011 1.986 -1.296 0.00 0.00 +0.116 C BRANCH 35 39 ATOM 36 C LIG 1 6.903 0.421 -0.155 0.00 0.00 +0.103 C ATOM 37 C LIG 1 6.650 1.244 -1.435 0.00 0.00 +0.180 C ATOM 38 O LIG 1 5.419 1.978 -1.389 0.00 0.00 -0.374 OA ATOM 39 C LIG 1 4.295 1.154 -1.048 0.00 0.00 +0.132 C ATOM 40 C LIG 1 4.442 0.674 0.405 0.00 0.00 +0.034 C ATOM 41 C LIG 1 5.879 0.776 0.923 0.00 0.00 +0.025 C BRANCH 36 42 ATOM 42 N LIG 1 6.800 -1.039 -0.414 0.00 0.00 -0.174 NA ATOM 43 H LIG 1 5.977 -1.318 -0.950 0.00 0.00 +0.149 HD BRANCH 42 44 ATOM 44 S LIG 1 8.133 -1.813 -1.073 0.00 0.00 +0.097 S ATOM 45 O LIG 1 8.892 -0.840 -1.821 0.00 0.00 -0.141 OA ATOM 46 O LIG 1 7.600 -3.004 -1.693 0.00 0.00 -0.141 OA BRANCH 44 47 ATOM 47 N LIG 1 8.954 -2.244 0.313 0.00 0.00 -0.170 NA ATOM 48 C LIG 1 8.436 -3.353 1.123 0.00 0.00 +0.132 C BRANCH 47 50 ATOM 49 C LIG 1 9.453 -0.830 2.310 0.00 0.00 +0.022 C ATOM 50 C LIG 1 9.917 -1.331 0.951 0.00 0.00 +0.107 C ENDBRANCH 47 50 ENDBRANCH 44 47 ENDBRANCH 42 44 ENDBRANCH 36 42 ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 12